Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-76726.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= 76728. 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=water) ---------------------------------------------------------------------- 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=1,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01062 SCF Done: E(RAPF) = -1794.20951673 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01036 -24.77410 -24.76606 -19.19523 -14.47586 Alpha occ. eigenvalues -- -14.41229 -14.38061 -14.37918 -14.37453 -10.31443 Alpha occ. eigenvalues -- -10.31087 -10.30052 -10.29056 -10.28810 -10.27050 Alpha occ. eigenvalues -- -10.26797 -10.26531 -10.26398 -10.26388 -10.25506 Alpha occ. eigenvalues -- -10.24968 -10.24320 -10.24210 -10.24133 -10.23677 Alpha occ. eigenvalues -- -10.23430 -10.23288 -10.23153 -10.23014 -10.22621 Alpha occ. eigenvalues -- -10.20294 -8.02671 -5.97313 -5.96950 -5.96686 Alpha occ. eigenvalues -- -1.25852 -1.25573 -1.12121 -1.06051 -0.99990 Alpha occ. eigenvalues -- -0.93993 -0.93450 -0.89951 -0.89803 -0.87557 Alpha occ. eigenvalues -- -0.84495 -0.82728 -0.81766 -0.79002 -0.78367 Alpha occ. eigenvalues -- -0.78180 -0.76330 -0.74634 -0.68971 -0.67412 Alpha occ. eigenvalues -- -0.65594 -0.65509 -0.65258 -0.64160 -0.62302 Alpha occ. eigenvalues -- -0.61601 -0.60378 -0.58097 -0.57444 -0.56151 Alpha occ. eigenvalues -- -0.55566 -0.55108 -0.53358 -0.53099 -0.51163 Alpha occ. eigenvalues -- -0.50842 -0.49826 -0.49119 -0.48812 -0.48073 Alpha occ. eigenvalues -- -0.47805 -0.47008 -0.46162 -0.45881 -0.45332 Alpha occ. eigenvalues -- -0.44911 -0.44633 -0.44385 -0.44185 -0.43614 Alpha occ. eigenvalues -- -0.42558 -0.41598 -0.41396 -0.40245 -0.39937 Alpha occ. eigenvalues -- -0.38839 -0.38612 -0.38224 -0.37817 -0.37481 Alpha occ. eigenvalues -- -0.37172 -0.37015 -0.36871 -0.36465 -0.35702 Alpha occ. eigenvalues -- -0.34748 -0.33681 -0.31626 -0.30906 -0.30546 Alpha occ. eigenvalues -- -0.30171 -0.29401 -0.28636 -0.28229 -0.28121 Alpha occ. eigenvalues -- -0.27293 -0.25858 -0.23849 Alpha virt. eigenvalues -- -0.06619 -0.03134 -0.01638 -0.01472 -0.00595 Alpha virt. eigenvalues -- -0.00257 0.01420 0.03067 0.03612 0.04321 Alpha virt. eigenvalues -- 0.08332 0.08958 0.10218 0.10733 0.10919 Alpha virt. eigenvalues -- 0.12675 0.13107 0.13227 0.13997 0.14699 Alpha virt. eigenvalues -- 0.15025 0.15328 0.15728 0.15920 0.16971 Alpha virt. eigenvalues -- 0.17359 0.17704 0.17767 0.18224 0.18610 Alpha virt. eigenvalues -- 0.19070 0.20026 0.20270 0.20940 0.21538 Alpha virt. eigenvalues -- 0.21907 0.22281 0.22729 0.23762 0.24494 Alpha virt. eigenvalues -- 0.25209 0.25521 0.26150 0.27000 0.27511 Alpha virt. eigenvalues -- 0.29018 0.30153 0.30307 0.30940 0.32316 Alpha virt. eigenvalues -- 0.33100 0.33565 0.34603 0.35487 0.36833 Alpha virt. eigenvalues -- 0.37745 0.38367 0.39048 0.40232 0.40516 Alpha virt. eigenvalues -- 0.43466 0.43861 0.44994 0.45360 0.48377 Alpha virt. eigenvalues -- 0.48835 0.50133 0.50423 0.51076 0.51968 Alpha virt. eigenvalues -- 0.52101 0.52736 0.52959 0.53521 0.54221 Alpha virt. eigenvalues -- 0.54402 0.54622 0.55017 0.55155 0.56304 Alpha virt. eigenvalues -- 0.57117 0.57516 0.57569 0.58482 0.58593 Alpha virt. eigenvalues -- 0.58935 0.59257 0.59436 0.59879 0.60319 Alpha virt. eigenvalues -- 0.60829 0.61279 0.62082 0.62270 0.63013 Alpha virt. eigenvalues -- 0.63754 0.64849 0.65180 0.65652 0.65755 Alpha virt. eigenvalues -- 0.65915 0.66260 0.66622 0.66810 0.67908 Alpha virt. eigenvalues -- 0.68733 0.70079 0.71146 0.71303 0.72703 Alpha virt. eigenvalues -- 0.72823 0.73924 0.74693 0.75026 0.75924 Alpha virt. eigenvalues -- 0.76990 0.77607 0.78382 0.78670 0.79099 Alpha virt. eigenvalues -- 0.79434 0.80079 0.80130 0.80875 0.81185 Alpha virt. eigenvalues -- 0.81804 0.82305 0.82873 0.83164 0.83962 Alpha virt. eigenvalues -- 0.84198 0.84444 0.84687 0.85841 0.86423 Alpha virt. eigenvalues -- 0.87185 0.87262 0.88071 0.88336 0.88667 Alpha virt. eigenvalues -- 0.89246 0.89790 0.90384 0.90816 0.91623 Alpha virt. eigenvalues -- 0.92778 0.93512 0.94246 0.95245 0.95717 Alpha virt. eigenvalues -- 0.95740 0.96243 0.97628 0.98483 0.99004 Alpha virt. eigenvalues -- 0.99524 1.00054 1.00496 1.02035 1.02680 Alpha virt. eigenvalues -- 1.04041 1.05126 1.05539 1.07495 1.09204 Alpha virt. eigenvalues -- 1.10716 1.11854 1.12745 1.13656 1.14135 Alpha virt. eigenvalues -- 1.15101 1.15664 1.16827 1.17119 1.17989 Alpha virt. eigenvalues -- 1.18826 1.19371 1.21226 1.22029 1.22205 Alpha virt. eigenvalues -- 1.22856 1.23326 1.25303 1.25893 1.27700 Alpha virt. eigenvalues -- 1.28360 1.28596 1.30055 1.30737 1.31293 Alpha virt. eigenvalues -- 1.32761 1.33066 1.34351 1.35255 1.36017 Alpha virt. eigenvalues -- 1.36627 1.37039 1.37315 1.37750 1.37930 Alpha virt. eigenvalues -- 1.38375 1.39065 1.39482 1.40069 1.41438 Alpha virt. eigenvalues -- 1.42941 1.43128 1.43672 1.44612 1.45429 Alpha virt. eigenvalues -- 1.46614 1.47553 1.48483 1.49354 1.50055 Alpha virt. eigenvalues -- 1.51613 1.51745 1.51957 1.53300 1.54307 Alpha virt. eigenvalues -- 1.56774 1.58656 1.59831 1.62792 1.63233 Alpha virt. eigenvalues -- 1.64804 1.65834 1.67935 1.68780 1.70424 Alpha virt. eigenvalues -- 1.71975 1.73441 1.74828 1.74995 1.75715 Alpha virt. eigenvalues -- 1.76522 1.77011 1.77191 1.78245 1.79657 Alpha virt. eigenvalues -- 1.80185 1.80444 1.81044 1.81482 1.81882 Alpha virt. eigenvalues -- 1.81940 1.83138 1.84800 1.85621 1.86259 Alpha virt. eigenvalues -- 1.87180 1.88490 1.89297 1.90097 1.91151 Alpha virt. eigenvalues -- 1.91650 1.92073 1.92605 1.93012 1.93293 Alpha virt. eigenvalues -- 1.93430 1.94137 1.95159 1.95837 1.96525 Alpha virt. eigenvalues -- 1.96711 1.97710 1.98017 1.98234 2.00038 Alpha virt. eigenvalues -- 2.00758 2.01004 2.02612 2.03775 2.05203 Alpha virt. eigenvalues -- 2.05491 2.06163 2.06271 2.06623 2.08391 Alpha virt. eigenvalues -- 2.08632 2.09830 2.10680 2.11238 2.12225 Alpha virt. eigenvalues -- 2.12464 2.12969 2.14546 2.15226 2.16422 Alpha virt. eigenvalues -- 2.17711 2.18550 2.20284 2.21517 2.22404 Alpha virt. eigenvalues -- 2.23048 2.24197 2.24797 2.25772 2.26054 Alpha virt. eigenvalues -- 2.27010 2.27485 2.27991 2.28573 2.29693 Alpha virt. eigenvalues -- 2.30101 2.31000 2.31179 2.32323 2.33245 Alpha virt. eigenvalues -- 2.34876 2.35331 2.35864 2.37183 2.38098 Alpha virt. eigenvalues -- 2.38946 2.39958 2.40023 2.40938 2.41480 Alpha virt. eigenvalues -- 2.42287 2.44044 2.45424 2.45901 2.46906 Alpha virt. eigenvalues -- 2.47959 2.49120 2.49283 2.50180 2.50429 Alpha virt. eigenvalues -- 2.51164 2.52712 2.54044 2.54375 2.55849 Alpha virt. eigenvalues -- 2.57081 2.57165 2.57902 2.58584 2.58848 Alpha virt. eigenvalues -- 2.58976 2.59539 2.60432 2.61291 2.61614 Alpha virt. eigenvalues -- 2.61879 2.64193 2.64801 2.66007 2.66490 Alpha virt. eigenvalues -- 2.67604 2.68835 2.69130 2.69371 2.70080 Alpha virt. eigenvalues -- 2.72061 2.73186 2.75140 2.76083 2.76365 Alpha virt. eigenvalues -- 2.77492 2.78760 2.79635 2.80464 2.82547 Alpha virt. eigenvalues -- 2.83506 2.83634 2.84632 2.87221 2.89058 Alpha virt. eigenvalues -- 2.90018 2.91609 2.91701 2.94252 2.94809 Alpha virt. eigenvalues -- 2.96862 2.98590 3.01869 3.04763 3.05530 Alpha virt. eigenvalues -- 3.06104 3.07445 3.09311 3.10940 3.13284 Alpha virt. eigenvalues -- 3.14350 3.18550 3.19358 3.20114 3.20534 Alpha virt. eigenvalues -- 3.24566 3.26204 3.26948 3.31250 3.32606 Alpha virt. eigenvalues -- 3.36353 3.36817 3.39551 3.40923 3.46369 Alpha virt. eigenvalues -- 3.47545 3.48325 3.48771 3.50631 3.52744 Alpha virt. eigenvalues -- 3.54960 3.56786 3.57829 3.78967 3.80019 Alpha virt. eigenvalues -- 3.84516 3.97486 4.03385 4.06494 4.08155 Alpha virt. eigenvalues -- 4.09429 4.10989 4.14953 4.15703 4.16409 Alpha virt. eigenvalues -- 4.18336 4.19678 4.23459 4.29351 4.32880 Alpha virt. eigenvalues -- 4.36874 4.37761 4.42370 4.43571 4.44185 Alpha virt. eigenvalues -- 4.44893 4.49266 4.54017 4.60312 4.64841 Alpha virt. eigenvalues -- 4.65165 4.77178 4.87438 4.91871 5.33165 Alpha virt. eigenvalues -- 5.70671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.335372 -0.000055 -0.000000 -0.000011 0.000006 -0.082906 2 F -0.000055 9.102607 -0.000001 0.000014 -0.000524 -0.000000 3 F -0.000000 -0.000001 9.082073 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.232239 -0.005518 0.003678 5 N 0.000006 -0.000524 -0.000000 -0.005518 6.760109 0.000010 6 N -0.082906 -0.000000 -0.000000 0.003678 0.000010 6.903632 7 N -0.000002 -0.000003 -0.000000 -0.018208 0.257252 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074816 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001671 0.000774 0.000000 0.222969 -0.036636 -0.003219 11 C -0.064511 -0.006021 -0.000000 -0.064180 0.003786 -0.063899 12 C 0.002363 -0.003620 -0.000000 -0.043719 0.227761 -0.003997 13 C -0.000198 -0.058803 0.000021 -0.055363 -0.008889 0.000048 14 C 0.003220 0.000092 -0.000000 -0.004047 -0.000083 -0.006492 15 C 0.294337 -0.000036 0.000000 -0.003636 0.000316 0.438611 16 C -0.000064 0.272193 0.003354 0.003106 -0.000172 -0.000001 17 C 0.000004 0.002983 0.003240 -0.008238 0.000937 0.000002 18 C -0.087590 -0.000000 -0.000000 0.000320 -0.000005 0.428680 19 C -0.000001 -0.037200 -0.037336 -0.000052 -0.000040 0.000000 20 C -0.000000 -0.000024 -0.041222 0.000925 -0.000000 0.000000 21 C -0.000001 0.000089 0.000000 -0.000229 0.384959 -0.000000 22 C 0.317804 0.000000 0.000000 -0.000010 -0.000000 -0.111933 23 C -0.000000 0.002574 0.288092 -0.000016 0.000013 0.000000 24 C 0.003094 -0.000000 -0.000000 0.000017 -0.000000 -0.067276 25 C 0.000000 -0.000000 0.000000 0.000292 -0.108976 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.004821 27 C 0.000144 -0.000000 0.000000 -0.000082 0.000000 -0.008944 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 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 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001117 0.013360 0.000000 0.003177 -0.000015 0.003789 33 H -0.001610 0.000152 0.000000 -0.000479 -0.037172 0.002251 34 H 0.001328 0.012685 0.000000 0.003445 -0.032955 0.000167 35 H 0.000237 -0.000002 -0.000000 0.007944 -0.000002 0.007446 36 H -0.000180 0.000006 0.000000 -0.000391 -0.000001 0.000256 37 H 0.001100 -0.000000 0.000000 0.000210 0.000001 -0.000338 38 H 0.000013 0.000001 0.000000 0.287010 -0.008827 0.000035 39 H 0.000000 -0.000020 -0.000021 0.021033 0.000048 -0.000000 40 H 0.000000 -0.000493 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 0.000000 42 H -0.000000 0.000389 0.000000 0.000001 -0.040456 -0.000000 43 H -0.028765 0.000000 -0.000000 -0.000000 0.000000 0.003914 44 H 0.000000 -0.000000 0.000000 0.000005 0.004981 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000128 -0.000000 -0.000000 0.000367 -0.000000 0.017913 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 -0.001671 -0.064511 0.002363 2 F -0.000003 0.000002 0.000000 0.000774 -0.006021 -0.003620 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018208 -0.000017 -0.000000 0.222969 -0.064180 -0.043719 5 N 0.257252 -0.074816 0.000000 -0.036636 0.003786 0.227761 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.063899 -0.003997 7 N 6.843198 -0.063538 -0.000000 -0.000412 -0.000003 -0.057510 8 N -0.063538 6.760690 0.000000 -0.000180 0.000001 0.005315 9 N -0.000000 0.000000 6.746737 -0.000000 0.000000 0.000000 10 C -0.000412 -0.000180 -0.000000 4.955603 0.346812 0.336351 11 C -0.000003 0.000001 0.000000 0.346812 5.158669 -0.053995 12 C -0.057510 0.005315 0.000000 0.336351 -0.053995 5.070060 13 C -0.001000 -0.000381 -0.000000 0.281884 -0.068215 -0.067954 14 C -0.000001 -0.000000 -0.000000 -0.045521 0.354193 0.005240 15 C -0.000023 -0.000000 0.000000 -0.039053 0.321190 -0.007859 16 C -0.000022 -0.000054 0.000000 -0.051014 -0.000367 -0.004863 17 C 0.000707 -0.000078 -0.000000 -0.041911 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000180 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 -0.000101 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461157 -0.000000 0.002161 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496139 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002161 -0.000000 0.530234 -0.000131 -0.004184 0.000015 46 H -0.000010 -0.000000 -0.000131 0.520747 0.000014 -0.004192 47 H -0.000001 0.000000 -0.004184 0.000014 0.515962 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004192 -0.000133 0.518300 Mulliken charges: 1 1 S 0.309298 2 F -0.301123 3 F -0.295702 4 O -0.582559 5 N -0.285090 6 N -0.466956 7 N -0.328471 8 N -0.514866 9 N -0.540990 10 C 0.217416 11 C -0.147740 12 C -0.117683 13 C -0.008053 14 C -0.381608 15 C 0.033520 16 C 0.338780 17 C -0.152875 18 C 0.256113 19 C -0.242414 20 C -0.192825 21 C 0.277196 22 C -0.391736 23 C 0.361305 24 C 0.053408 25 C 0.207820 26 C -0.158061 27 C -0.147461 28 C -0.118891 29 C -0.113343 30 C 0.038763 31 C 0.281790 32 H 0.163873 33 H 0.198102 34 H 0.186125 35 H 0.160958 36 H 0.144770 37 H 0.146236 38 H 0.351042 39 H 0.162223 40 H 0.179940 41 H 0.166022 42 H 0.200573 43 H 0.204323 44 H 0.175994 45 H 0.161068 46 H 0.166608 47 H 0.173388 48 H 0.171794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309298 2 F -0.301123 3 F -0.295702 4 O -0.231517 5 N -0.285090 6 N -0.466956 7 N -0.328471 8 N -0.514866 9 N -0.540990 10 C 0.217416 11 C 0.016133 12 C 0.266544 13 C -0.008053 14 C 0.070355 15 C 0.033520 16 C 0.338780 17 C 0.009348 18 C 0.256113 19 C -0.062474 20 C -0.026803 21 C 0.477769 22 C -0.187413 23 C 0.361305 24 C 0.053408 25 C 0.383814 26 C 0.003007 27 C 0.019147 28 C 0.054496 29 C 0.058451 30 C 0.038763 31 C 0.281790 Electronic spatial extent (au): = 17333.9026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3605 Y= -3.4676 Z= 5.5407 Tot= 8.4533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.3893 YY= -190.3650 ZZ= -165.3336 XY= -5.7366 XZ= 25.9820 YZ= -6.2289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3600 YY= 11.6643 ZZ= 36.6957 XY= -5.7366 XZ= 25.9820 YZ= -6.2289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -619.3155 YYY= 6.7288 ZZZ= -36.1104 XYY= 11.7161 XXY= -149.7054 XXZ= 227.7407 XZZ= -28.3607 YZZ= 13.7117 YYZ= -35.6355 XYZ= 22.6410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25325.3424 YYYY= -3022.7834 ZZZZ= -1920.6320 XXXY= -801.6764 XXXZ= 1656.3558 YYYX= 333.4799 YYYZ= 48.4867 ZZZX= 38.9604 ZZZY= 154.4803 XXYY= -3884.2758 XXZZ= -3346.9319 YYZZ= -810.7437 XXYZ= 103.5283 YYXZ= 57.7320 ZZXY= -58.3856 N-N= 3.094803900046D+03 E-N=-1.038958473808D+04 KE= 1.781271435706D+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 0.001209170 0.000597870 -0.001359988 2 9 -0.000457065 -0.000025268 -0.001875077 3 9 -0.002278802 -0.000299496 -0.000628274 4 8 0.001446634 0.001388811 -0.002042727 5 7 -0.001865899 0.001104748 0.000988137 6 7 0.000961059 0.000492400 -0.001949906 7 7 -0.000794129 0.001352412 0.000238022 8 7 -0.000221799 0.001248596 -0.001174030 9 7 0.001398187 0.000492310 -0.000668045 10 6 -0.001404385 -0.000824945 0.002339109 11 6 -0.000490701 0.000022771 0.000451256 12 6 0.000081206 -0.001260002 0.000783019 13 6 0.000353576 0.000160919 -0.000583659 14 6 -0.000189119 -0.000019523 0.000447720 15 6 -0.001789710 -0.000883630 0.002463711 16 6 0.000458027 -0.000378281 0.002249924 17 6 0.000607579 -0.000004657 0.000288117 18 6 0.000286025 -0.000051973 0.000641891 19 6 -0.000739887 -0.000088535 -0.000085037 20 6 -0.001033149 0.000082543 -0.000901144 21 6 0.001403347 -0.004441545 0.002796432 22 6 -0.000140158 -0.000276278 0.000144487 23 6 0.003386719 0.000366910 0.001112892 24 6 -0.000766483 -0.000104281 0.000287976 25 6 0.001308714 0.001330803 -0.003038173 26 6 0.000579155 -0.000446125 0.001302459 27 6 0.000445044 0.000151641 -0.000296357 28 6 0.001287857 -0.000080327 0.000843253 29 6 -0.000292153 0.000682545 -0.002197996 30 6 -0.000151265 -0.000069809 0.000122304 31 6 -0.002451913 -0.000785402 0.000969822 32 1 0.000427276 0.000033191 -0.000497126 33 1 -0.000393414 0.000365962 0.000454508 34 1 0.000373692 0.000337273 -0.000243496 35 1 -0.000054411 -0.000492901 -0.000420922 36 1 0.000115510 -0.000082344 -0.000034215 37 1 -0.000149181 0.000093514 -0.000002678 38 1 -0.000779991 -0.000112336 -0.000282674 39 1 -0.000620377 0.000155930 -0.000394151 40 1 0.000076028 -0.000025210 0.000264367 41 1 0.000284871 0.000066235 -0.000260446 42 1 0.000328027 -0.000083852 0.000042964 43 1 0.000013280 -0.000104086 0.000332036 44 1 0.000106355 0.000100651 -0.000331924 45 1 0.000220075 0.000244437 -0.000295912 46 1 0.000761739 0.000344070 -0.000441680 47 1 -0.000399609 -0.000226686 0.000491729 48 1 -0.000455554 -0.000049048 -0.000050499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004441545 RMS 0.001019076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003771172 RMS 0.000649460 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=-7.07516054D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08041386 RMS(Int)= 0.00188481 Iteration 2 RMS(Cart)= 0.00354393 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00095 0.00000 -0.00308 -0.00307 3.31013 R2 3.24016 -0.00103 0.00000 -0.00345 -0.00345 3.23670 R3 2.56038 -0.00190 0.00000 -0.00352 -0.00352 2.55686 R4 2.52789 0.00238 0.00000 0.00412 0.00412 2.53201 R5 2.64975 0.00263 0.00000 0.00580 0.00580 2.65555 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84602 R7 2.55189 0.00185 0.00000 0.00302 0.00302 2.55491 R8 2.73588 0.00051 0.00000 0.00131 0.00131 2.73719 R9 2.54079 -0.00215 0.00000 -0.00392 -0.00392 2.53687 R10 2.44933 0.00255 0.00000 0.00395 0.00395 2.45329 R11 2.60065 0.00150 0.00000 0.00321 0.00321 2.60385 R12 2.50272 -0.00091 0.00000 -0.00157 -0.00157 2.50115 R13 2.49601 0.00377 0.00000 0.00633 0.00633 2.50234 R14 2.55541 0.00154 0.00000 0.00309 0.00309 2.55850 R15 2.19714 0.00163 0.00000 0.00129 0.00129 2.19843 R16 2.95332 0.00069 0.00000 0.00260 0.00260 2.95591 R17 2.92331 0.00044 0.00000 0.00157 0.00157 2.92487 R18 2.90072 0.00013 0.00000 0.00045 0.00045 2.90117 R19 2.89307 0.00030 0.00000 0.00101 0.00101 2.89408 R20 2.84367 0.00078 0.00000 0.00245 0.00245 2.84612 R21 2.06967 -0.00061 0.00000 -0.00179 -0.00179 2.06788 R22 2.06594 -0.00026 0.00000 -0.00075 -0.00075 2.06519 R23 2.06024 -0.00047 0.00000 -0.00135 -0.00135 2.05889 R24 2.63601 0.00045 0.00000 0.00098 0.00098 2.63699 R25 2.63959 0.00065 0.00000 0.00144 0.00144 2.64103 R26 2.06122 0.00007 0.00000 0.00019 0.00019 2.06141 R27 2.06565 -0.00008 0.00000 -0.00023 -0.00023 2.06542 R28 2.06593 -0.00014 0.00000 -0.00040 -0.00040 2.06554 R29 2.61715 0.00013 0.00000 0.00024 0.00024 2.61739 R30 2.62874 0.00027 0.00000 0.00059 0.00059 2.62933 R31 2.04901 -0.00009 0.00000 -0.00025 -0.00025 2.04877 R32 2.59547 -0.00005 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00017 0.00000 0.00046 0.00046 2.77863 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62206 R35 2.04713 0.00015 0.00000 0.00042 0.00042 2.04755 R36 2.62027 0.00014 0.00000 0.00027 0.00027 2.62054 R37 2.04866 0.00016 0.00000 0.00044 0.00044 2.04909 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00027 0.00000 0.00075 0.00075 2.04250 R40 2.64974 0.00112 0.00000 0.00248 0.00248 2.65221 R41 2.64975 0.00148 0.00000 0.00326 0.00325 2.65301 R42 2.04317 0.00031 0.00000 0.00086 0.00086 2.04403 R43 2.61738 -0.00027 0.00000 -0.00054 -0.00054 2.61684 R44 2.05133 -0.00036 0.00000 -0.00102 -0.00102 2.05031 R45 2.61908 -0.00047 0.00000 -0.00099 -0.00099 2.61810 R46 2.04955 -0.00040 0.00000 -0.00113 -0.00113 2.04841 R47 2.64986 0.00116 0.00000 0.00258 0.00258 2.65244 R48 2.05024 -0.00006 0.00000 -0.00018 -0.00018 2.05006 R49 2.64814 0.00080 0.00000 0.00176 0.00176 2.64990 R50 2.05044 0.00002 0.00000 0.00005 0.00005 2.05049 R51 2.70211 -0.00112 0.00000 -0.00273 -0.00273 2.69938 A1 1.55971 0.00109 0.00000 0.00328 0.00328 1.56299 A2 1.87450 -0.00038 0.00000 -0.00236 -0.00236 1.87214 A3 2.09578 -0.00031 0.00000 -0.00088 -0.00089 2.09490 A4 1.90842 0.00063 0.00000 0.00198 0.00197 1.91040 A5 2.27824 -0.00032 0.00000 -0.00092 -0.00093 2.27731 A6 1.95999 -0.00079 0.00000 -0.00171 -0.00170 1.95829 A7 1.79074 0.00156 0.00000 0.00532 0.00532 1.79606 A8 1.78904 0.00135 0.00000 0.00745 0.00744 1.79648 A9 1.87317 0.00074 0.00000 0.00674 0.00674 1.87991 A10 1.90497 -0.00016 0.00000 -0.00067 -0.00068 1.90429 A11 1.93300 -0.00053 0.00000 -0.00536 -0.00535 1.92764 A12 1.91914 -0.00030 0.00000 -0.00021 -0.00021 1.91893 A13 1.90517 -0.00020 0.00000 -0.00135 -0.00134 1.90382 A14 1.92765 0.00045 0.00000 0.00099 0.00099 1.92864 A15 1.93771 0.00034 0.00000 0.00465 0.00461 1.94232 A16 1.96820 0.00030 0.00000 0.00596 0.00593 1.97413 A17 1.85570 -0.00018 0.00000 -0.00353 -0.00352 1.85218 A18 1.91768 -0.00010 0.00000 0.00276 0.00272 1.92039 A19 1.90683 -0.00035 0.00000 -0.00789 -0.00788 1.89895 A20 1.87489 -0.00004 0.00000 -0.00296 -0.00295 1.87194 A21 1.94773 -0.00056 0.00000 -0.00230 -0.00230 1.94543 A22 1.89449 -0.00038 0.00000 -0.00601 -0.00600 1.88848 A23 1.87874 0.00033 0.00000 0.00304 0.00304 1.88178 A24 1.88993 0.00061 0.00000 0.00353 0.00352 1.89345 A25 1.94354 0.00028 0.00000 0.00382 0.00382 1.94736 A26 1.90870 -0.00030 0.00000 -0.00244 -0.00245 1.90625 A27 2.15182 -0.00045 0.00000 -0.00187 -0.00188 2.14994 A28 2.10269 0.00045 0.00000 0.00172 0.00172 2.10441 A29 2.02863 0.00000 0.00000 0.00015 0.00015 2.02878 A30 1.91706 0.00097 0.00000 0.00694 0.00694 1.92400 A31 1.93154 0.00000 0.00000 -0.00034 -0.00034 1.93120 A32 1.92188 -0.00023 0.00000 -0.00196 -0.00196 1.91992 A33 1.90171 -0.00040 0.00000 -0.00149 -0.00150 1.90021 A34 1.89815 -0.00030 0.00000 -0.00114 -0.00114 1.89701 A35 1.89294 -0.00007 0.00000 -0.00215 -0.00215 1.89079 A36 1.98190 -0.00050 0.00000 -0.00140 -0.00141 1.98049 A37 2.11087 -0.00018 0.00000 -0.00110 -0.00112 2.10976 A38 2.19021 0.00068 0.00000 0.00230 0.00228 2.19249 A39 2.08300 -0.00004 0.00000 -0.00019 -0.00020 2.08279 A40 2.04122 0.00008 0.00000 0.00029 0.00028 2.04149 A41 2.15897 -0.00003 0.00000 -0.00009 -0.00010 2.15887 A42 2.13395 0.00007 0.00000 0.00050 0.00050 2.13445 A43 2.04949 0.00071 0.00000 0.00437 0.00436 2.05385 A44 2.09971 -0.00077 0.00000 -0.00482 -0.00483 2.09488 A45 1.99888 0.00024 0.00000 0.00103 0.00103 1.99990 A46 2.07271 0.00129 0.00000 0.00513 0.00513 2.07784 A47 2.21158 -0.00153 0.00000 -0.00613 -0.00613 2.20544 A48 2.05018 -0.00025 0.00000 -0.00121 -0.00121 2.04898 A49 2.11160 -0.00011 0.00000 -0.00087 -0.00088 2.11072 A50 2.12140 0.00036 0.00000 0.00208 0.00208 2.12348 A51 2.06914 -0.00048 0.00000 -0.00210 -0.00210 2.06704 A52 2.12319 -0.00012 0.00000 -0.00122 -0.00122 2.12197 A53 2.09086 0.00061 0.00000 0.00332 0.00332 2.09418 A54 1.93030 -0.00150 0.00000 -0.00611 -0.00611 1.92419 A55 2.14337 0.00047 0.00000 0.00134 0.00134 2.14471 A56 2.20950 0.00102 0.00000 0.00476 0.00476 2.21427 A57 1.92428 -0.00004 0.00000 -0.00119 -0.00119 1.92309 A58 2.10812 -0.00020 0.00000 -0.00080 -0.00080 2.10732 A59 2.25077 0.00024 0.00000 0.00199 0.00199 2.25276 A60 2.07046 -0.00020 0.00000 -0.00077 -0.00078 2.06969 A61 2.08724 -0.00050 0.00000 -0.00197 -0.00197 2.08527 A62 2.12548 0.00070 0.00000 0.00275 0.00275 2.12823 A63 2.12927 -0.00131 0.00000 -0.00525 -0.00525 2.12402 A64 2.08134 0.00120 0.00000 0.00474 0.00474 2.08608 A65 2.07257 0.00011 0.00000 0.00051 0.00051 2.07308 A66 2.00623 -0.00205 0.00000 -0.00861 -0.00861 1.99762 A67 2.12190 0.00083 0.00000 0.00307 0.00308 2.12497 A68 2.15505 0.00122 0.00000 0.00553 0.00553 2.16058 A69 2.10991 -0.00016 0.00000 -0.00056 -0.00056 2.10935 A70 2.09909 0.00032 0.00000 0.00179 0.00179 2.10088 A71 2.07415 -0.00016 0.00000 -0.00122 -0.00122 2.07293 A72 2.10794 0.00039 0.00000 0.00184 0.00184 2.10978 A73 2.06872 0.00068 0.00000 0.00452 0.00452 2.07323 A74 2.10653 -0.00107 0.00000 -0.00636 -0.00636 2.10016 A75 2.09334 -0.00054 0.00000 -0.00226 -0.00226 2.09108 A76 2.10213 -0.00042 0.00000 -0.00315 -0.00315 2.09898 A77 2.08771 0.00096 0.00000 0.00541 0.00541 2.09312 A78 2.09493 -0.00100 0.00000 -0.00446 -0.00446 2.09047 A79 2.10090 0.00003 0.00000 -0.00071 -0.00071 2.10019 A80 2.08735 0.00097 0.00000 0.00516 0.00516 2.09252 A81 2.08767 0.00120 0.00000 0.00493 0.00493 2.09260 A82 2.09576 -0.00034 0.00000 -0.00144 -0.00144 2.09432 A83 2.09976 -0.00086 0.00000 -0.00348 -0.00349 2.09627 A84 3.14028 0.00005 0.00000 0.00289 0.00289 3.14317 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00057 -0.00057 0.00580 D2 3.12720 -0.00015 0.00000 -0.01047 -0.01045 3.11676 D3 -0.00496 0.00005 0.00000 0.00252 0.00252 -0.00244 D4 3.13121 0.00003 0.00000 0.00127 0.00127 3.13248 D5 -2.77200 -0.00050 0.00000 -0.02875 -0.02875 -2.80075 D6 -0.69278 -0.00052 0.00000 -0.02551 -0.02552 -0.71829 D7 1.43309 -0.00041 0.00000 -0.02817 -0.02816 1.40493 D8 3.10663 -0.00005 0.00000 -0.00134 -0.00136 3.10527 D9 0.00209 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-0.00428 3.14066 D28 -0.00806 0.00000 0.00000 -0.00025 -0.00024 -0.00830 D29 3.13937 -0.00000 0.00000 0.00026 0.00026 3.13963 D30 -0.89063 -0.00025 0.00000 -0.05461 -0.05461 -0.94524 D31 1.27010 0.00010 0.00000 -0.04300 -0.04298 1.22712 D32 -2.96283 0.00010 0.00000 -0.04554 -0.04554 -3.00836 D33 -2.96073 -0.00033 0.00000 -0.05762 -0.05763 -3.01836 D34 -0.80000 0.00002 0.00000 -0.04601 -0.04600 -0.84600 D35 1.25026 0.00002 0.00000 -0.04855 -0.04856 1.20171 D36 1.20527 -0.00056 0.00000 -0.05786 -0.05787 1.14741 D37 -2.91718 -0.00022 0.00000 -0.04625 -0.04623 -2.96342 D38 -0.86692 -0.00022 0.00000 -0.04879 -0.04879 -0.91571 D39 1.16834 -0.00073 0.00000 -0.05716 -0.05717 1.11117 D40 -0.91578 -0.00031 0.00000 -0.05064 -0.05063 -0.96642 D41 -3.01490 -0.00050 0.00000 -0.05223 -0.05223 -3.06713 D42 -3.06442 -0.00010 0.00000 -0.04951 -0.04952 -3.11394 D43 1.13464 0.00032 0.00000 -0.04298 -0.04298 1.09166 D44 -0.96447 0.00013 0.00000 -0.04458 -0.04458 -1.00906 D45 -0.96076 -0.00026 0.00000 -0.05069 -0.05069 -1.01145 D46 -3.04488 0.00016 0.00000 -0.04416 -0.04416 -3.08903 D47 1.13919 -0.00003 0.00000 -0.04576 -0.04576 1.09344 D48 -3.07681 -0.00008 0.00000 -0.08210 -0.08210 3.12427 D49 0.07491 -0.00007 0.00000 -0.08124 -0.08124 -0.00632 D50 1.14769 -0.00055 0.00000 -0.08634 -0.08634 1.06135 D51 -1.98377 -0.00054 0.00000 -0.08548 -0.08548 -2.06925 D52 -0.96431 -0.00033 0.00000 -0.08584 -0.08584 -1.05015 D53 2.18741 -0.00032 0.00000 -0.08497 -0.08497 2.10244 D54 1.12185 0.00030 0.00000 0.01122 0.01123 1.13308 D55 -0.97865 0.00016 0.00000 0.00879 0.00880 -0.96985 D56 -3.07135 0.00039 0.00000 0.01295 0.01295 -3.05839 D57 -1.06745 -0.00026 0.00000 -0.00181 -0.00181 -1.06926 D58 3.11524 -0.00040 0.00000 -0.00424 -0.00424 3.11100 D59 1.02254 -0.00016 0.00000 -0.00008 -0.00009 1.02245 D60 -3.12021 0.00006 0.00000 0.00483 0.00483 -3.11538 D61 1.06248 -0.00008 0.00000 0.00240 0.00240 1.06487 D62 -1.03023 0.00016 0.00000 0.00656 0.00656 -1.02367 D63 1.94184 -0.00016 0.00000 -0.00092 -0.00093 1.94091 D64 -1.22312 -0.00031 0.00000 -0.01212 -0.01213 -1.23525 D65 -2.16959 0.00042 0.00000 0.01156 0.01157 -2.15802 D66 0.94864 0.00027 0.00000 0.00036 0.00037 0.94901 D67 -0.09707 -0.00008 0.00000 0.00190 0.00190 -0.09516 D68 3.02116 -0.00023 0.00000 -0.00930 -0.00930 3.01186 D69 0.00439 -0.00019 0.00000 -0.00817 -0.00817 -0.00378 D70 -3.13710 -0.00003 0.00000 -0.00095 -0.00095 -3.13805 D71 3.13625 -0.00020 0.00000 -0.00900 -0.00899 3.12726 D72 -0.00524 -0.00004 0.00000 -0.00177 -0.00177 -0.00701 D73 3.13626 0.00003 0.00000 0.00152 0.00153 3.13779 D74 0.00402 -0.00008 0.00000 -0.00391 -0.00392 0.00010 D75 0.00411 0.00005 0.00000 0.00234 0.00235 0.00645 D76 -3.12813 -0.00007 0.00000 -0.00309 -0.00310 -3.13123 D77 -3.13913 0.00017 0.00000 0.00751 0.00751 -3.13162 D78 0.00272 0.00014 0.00000 0.00609 0.00609 0.00881 D79 0.00236 0.00001 0.00000 0.00045 0.00045 0.00281 D80 -3.13897 -0.00002 0.00000 -0.00097 -0.00097 -3.13994 D81 -0.00025 -0.00004 0.00000 -0.00160 -0.00160 -0.00185 D82 -3.14158 -0.00003 0.00000 -0.00132 -0.00132 3.14029 D83 3.13173 0.00009 0.00000 0.00403 0.00402 3.13575 D84 -0.00960 0.00010 0.00000 0.00431 0.00430 -0.00530 D85 0.00291 -0.00007 0.00000 -0.00401 -0.00402 -0.00111 D86 -3.13269 -0.00004 0.00000 -0.00263 -0.00262 -3.13532 D87 3.13710 -0.00000 0.00000 0.00023 0.00022 3.13732 D88 0.00150 0.00003 0.00000 0.00162 0.00161 0.00311 D89 -3.02721 -0.00000 0.00000 -0.00076 -0.00076 -3.02797 D90 0.11558 -0.00001 0.00000 -0.00119 -0.00119 0.11439 D91 0.12207 -0.00007 0.00000 -0.00515 -0.00515 0.11692 D92 -3.01833 -0.00008 0.00000 -0.00558 -0.00558 -3.02391 D93 3.14127 0.00002 0.00000 0.00073 0.00073 -3.14118 D94 0.00189 0.00001 0.00000 0.00041 0.00041 0.00230 D95 -0.00058 0.00005 0.00000 0.00217 0.00217 0.00158 D96 -3.13996 0.00004 0.00000 0.00184 0.00184 -3.13812 D97 3.14093 -0.00000 0.00000 -0.00018 -0.00018 3.14075 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00045 -0.00045 -0.00138 D100 3.13843 -0.00000 0.00000 -0.00012 -0.00013 3.13830 D101 -3.13456 -0.00002 0.00000 -0.00095 -0.00095 -3.13551 D102 0.01698 -0.00006 0.00000 -0.00272 -0.00272 0.01426 D103 0.00584 -0.00001 0.00000 -0.00053 -0.00052 0.00531 D104 -3.12580 -0.00005 0.00000 -0.00229 -0.00229 -3.12810 D105 3.13535 0.00003 0.00000 0.00140 0.00140 3.13675 D106 -0.00447 0.00003 0.00000 0.00165 0.00165 -0.00282 D107 -0.00508 0.00002 0.00000 0.00099 0.00099 -0.00409 D108 3.13828 0.00003 0.00000 0.00125 0.00125 3.13952 D109 -0.00258 -0.00001 0.00000 -0.00032 -0.00032 -0.00290 D110 -3.13971 -0.00002 0.00000 -0.00082 -0.00082 -3.14053 D111 3.12920 0.00003 0.00000 0.00144 0.00144 3.13063 D112 -0.00793 0.00002 0.00000 0.00094 0.00094 -0.00699 D113 0.00108 -0.00001 0.00000 -0.00061 -0.00061 0.00047 D114 -3.13950 0.00000 0.00000 0.00007 0.00007 -3.13943 D115 3.14088 -0.00002 0.00000 -0.00086 -0.00086 3.14002 D116 0.00029 -0.00000 0.00000 -0.00018 -0.00018 0.00011 D117 -0.00151 0.00002 0.00000 0.00071 0.00071 -0.00080 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00007 -3.14112 D119 3.13566 0.00002 0.00000 0.00118 0.00118 3.13684 D120 -0.00388 0.00001 0.00000 0.00040 0.00040 -0.00348 D121 0.00226 -0.00000 0.00000 -0.00025 -0.00025 0.00201 D122 -3.14140 0.00001 0.00000 0.00054 0.00054 -3.14086 D123 -3.14034 -0.00002 0.00000 -0.00092 -0.00092 -3.14126 D124 -0.00081 -0.00000 0.00000 -0.00014 -0.00014 -0.00095 Item Value Threshold Converged? Maximum Force 0.003771 0.000002 NO RMS Force 0.000649 0.000001 NO Maximum Displacement 0.481165 0.000006 NO RMS Displacement 0.080784 0.000004 NO Predicted change in Energy=-3.864920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763983 -1.698092 2.601416 2 9 0 -3.563871 -1.283513 1.704017 3 9 0 -6.991298 -1.170632 -1.479277 4 8 0 -0.877829 0.289337 -1.224879 5 7 0 -2.112844 2.062775 0.714798 6 7 0 1.539659 -1.015464 0.256721 7 7 0 -1.726309 2.751661 -0.382441 8 7 0 -3.433516 3.805242 0.639279 9 7 0 8.624247 0.959943 -1.710823 10 6 0 -1.570416 -0.209321 -0.108449 11 6 0 -0.896294 -1.558570 0.306060 12 6 0 -1.465313 0.811324 1.050365 13 6 0 -3.041098 -0.471112 -0.462699 14 6 0 -0.827359 -2.531441 -0.874705 15 6 0 0.473703 -1.375575 0.904364 16 6 0 -3.965207 -0.988218 0.446070 17 6 0 -3.520668 -0.206038 -1.748376 18 6 0 2.650699 -0.964373 1.070103 19 6 0 -5.293057 -1.232277 0.136799 20 6 0 -4.844902 -0.433945 -2.109496 21 6 0 -3.130896 2.704297 1.309947 22 6 0 2.416269 -1.305117 2.379676 23 6 0 -5.711293 -0.944060 -1.154424 24 6 0 3.941182 -0.561788 0.491640 25 6 0 -2.552126 3.785965 -0.388255 26 6 0 5.131621 -0.619367 1.232805 27 6 0 3.992497 -0.106029 -0.835242 28 6 0 6.336488 -0.229084 0.672830 29 6 0 5.192263 0.285735 -1.406661 30 6 0 6.373921 0.227545 -0.653897 31 6 0 7.614711 0.630579 -1.235685 32 1 0 -1.534480 -1.991121 1.082630 33 1 0 -0.408074 1.013819 1.238959 34 1 0 -1.925897 0.431524 1.961775 35 1 0 -0.174301 -2.134448 -1.653078 36 1 0 -1.821836 -2.695692 -1.297350 37 1 0 -0.431408 -3.494690 -0.542891 38 1 0 -1.077523 1.243529 -1.287511 39 1 0 -2.819823 0.187125 -2.476141 40 1 0 -5.973069 -1.633749 0.878694 41 1 0 -5.204939 -0.222930 -3.110309 42 1 0 -3.605286 2.343108 2.211954 43 1 0 3.108490 -1.339644 3.209049 44 1 0 -2.506778 4.546251 -1.156293 45 1 0 5.123726 -0.979290 2.256313 46 1 0 3.073457 -0.063341 -1.408428 47 1 0 7.251057 -0.278483 1.254214 48 1 0 5.221335 0.638459 -2.432391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439316 0.000000 3 F 8.779218 4.679034 0.000000 4 O 4.613671 4.274004 6.290527 0.000000 5 N 5.097017 3.779111 6.250456 2.903909 0.000000 6 N 2.562274 5.311547 8.707181 3.121201 4.798559 7 N 5.908067 4.900262 6.656391 2.737272 1.352000 8 N 7.194141 5.200585 6.473440 4.729503 2.187708 9 N 9.351166 12.854745 15.761923 9.538098 11.062775 10 C 3.874174 2.900481 5.673558 1.405259 2.476769 11 C 2.836309 3.024220 6.362939 2.399766 3.842031 12 C 3.697660 3.036371 6.392476 2.407144 1.448459 13 C 5.037155 2.372330 4.138459 2.416388 2.944272 14 C 3.912833 3.961771 6.341250 2.842879 5.028500 15 C 1.751647 4.117029 7.839005 3.021961 4.306787 16 C 5.245444 1.353034 3.591304 3.735789 3.579389 17 C 6.285312 3.616882 3.612219 2.739351 3.632727 18 C 2.538299 6.254965 9.975469 4.391952 5.655193 19 C 6.555841 2.334284 2.345107 4.864536 4.615757 20 C 7.433058 4.111653 2.355186 4.128359 4.655576 21 C 6.018222 4.030556 6.139833 4.163373 1.342453 22 C 1.712790 6.018228 10.169166 5.136749 5.884504 23 C 7.523570 3.591286 1.339880 4.988848 5.048157 24 C 3.979565 7.636529 11.125392 5.185916 6.602224 25 C 7.071747 5.576813 6.742732 3.966058 2.092625 26 C 4.702446 8.733540 12.434808 6.555871 7.742382 27 C 4.976805 8.058102 11.054045 4.901858 6.661946 28 C 6.077025 10.009609 13.533217 7.477729 8.754746 29 C 6.293640 9.423839 12.270511 6.072814 7.811724 30 C 6.765837 10.324862 13.463478 7.274457 8.790141 31 C 8.190148 11.716070 14.718668 8.499400 10.024015 32 H 2.770471 2.237244 6.083867 3.310027 4.111433 33 H 3.253378 3.931039 7.449797 2.610755 2.069129 34 H 3.489965 2.385530 6.329774 3.357592 2.061767 35 H 4.378527 4.845964 6.886988 2.559891 5.194369 36 H 4.783518 3.746618 5.392796 3.131581 5.174595 37 H 3.813580 4.444123 7.022124 3.870822 5.940911 38 H 5.212296 4.638654 6.390437 0.976873 2.398395 39 H 6.494559 4.493340 4.498716 2.312454 3.768286 40 H 6.954120 2.570614 2.609847 5.838214 5.347195 41 H 8.392136 5.195736 2.597977 4.747751 5.423739 42 H 5.964352 3.662253 6.118549 4.844463 2.132475 43 H 2.448349 6.840225 11.136189 6.180942 6.712680 44 H 7.988121 6.579131 7.273100 4.558453 3.134297 45 H 4.432057 8.710449 12.679316 7.053139 7.999898 46 H 4.907640 7.431707 10.125730 3.971239 5.993845 47 H 6.775867 10.870837 14.529714 8.517460 9.667218 48 H 7.118053 9.898672 12.382635 6.227342 8.107013 6 7 8 9 10 6 N 0.000000 7 N 5.026560 0.000000 8 N 6.936715 2.251332 0.000000 9 N 7.613465 10.588148 12.609851 0.000000 10 C 3.233540 2.977715 4.488536 10.385852 0.000000 11 C 2.496250 4.443090 5.942980 10.052434 1.564203 12 C 3.605118 2.426100 3.606433 10.461619 1.547777 13 C 4.668749 3.481577 4.433458 11.818883 1.535231 14 C 3.030031 5.381598 7.016961 10.110476 2.555684 15 C 1.298223 4.850773 6.494421 8.872723 2.562101 16 C 5.508189 4.436867 4.826726 12.920599 2.578604 17 C 5.502953 3.719339 4.668925 12.200815 2.548108 18 C 1.377900 5.922583 7.742900 6.864388 4.447122 19 C 6.837206 5.372436 5.393235 14.209535 3.868416 20 C 6.833722 4.780839 5.245806 13.546949 3.844074 21 C 6.063001 2.199836 1.324181 12.261778 3.596680 22 C 2.315012 6.422437 7.960197 7.771851 4.825473 23 C 7.387336 5.489481 5.564307 14.472129 4.333679 24 C 2.455265 6.622947 8.571985 5.394219 5.555363 25 C 6.341326 1.323553 1.353900 11.603745 4.123634 26 C 3.743237 7.810509 9.658727 4.832971 6.847218 27 C 2.834761 6.409069 8.521615 4.832809 5.611140 28 C 4.878638 8.660666 10.570236 3.511329 7.945433 29 C 4.219179 7.415959 9.538179 3.510782 6.903930 30 C 5.073893 8.488733 10.519412 2.591807 7.975014 31 C 6.468616 9.616739 11.647201 1.163357 9.292074 32 H 3.329319 4.967617 6.115613 10.941293 2.143542 33 H 2.979335 2.717863 4.159923 9.501944 2.159309 34 H 4.124446 3.304273 3.924778 11.183592 2.196105 35 H 2.799485 5.281790 7.152433 9.327005 2.835688 36 H 4.066688 5.524476 6.972101 11.074984 2.767443 37 H 3.266656 6.381177 7.981177 10.159365 3.504244 38 H 3.786468 1.874711 3.978140 9.715140 1.934917 39 H 5.283922 3.486574 4.813859 11.495638 2.706317 40 H 7.563743 6.233558 6.007435 15.050398 4.731469 41 H 7.579881 5.328257 5.781308 13.950058 4.713927 42 H 6.447744 3.229296 2.154217 12.917539 4.004980 43 H 3.358953 7.280993 8.710420 7.740596 5.845989 44 H 7.021605 2.104408 2.152212 11.707640 4.958852 45 H 4.104292 8.234440 9.936444 5.634931 7.141182 46 H 2.455972 5.658149 7.842177 5.652417 4.824605 47 H 5.844502 9.615276 11.454914 3.494395 8.926367 48 H 4.849900 7.545706 9.714428 3.493396 7.228231 11 12 13 14 15 11 C 0.000000 12 C 2.548366 0.000000 13 C 2.524626 2.533200 0.000000 14 C 1.531481 3.909853 3.052104 0.000000 15 C 1.506104 2.926368 3.878240 2.488750 0.000000 16 C 3.124601 3.138948 1.395435 3.737924 4.479286 17 C 3.596858 3.618350 1.397575 3.663975 4.935569 18 C 3.676682 4.482750 5.915179 4.281923 2.221681 19 C 4.412101 4.434245 2.451549 4.759561 5.819382 20 C 4.763527 4.791350 2.442751 4.697323 6.185271 21 C 4.916631 2.534737 3.637796 6.123065 5.459211 22 C 3.916274 4.616608 6.209470 4.755627 2.440302 23 C 5.069009 5.096156 2.798590 5.143037 6.532916 24 C 4.942590 5.606051 7.047781 5.337173 3.585527 25 C 5.638077 3.478402 4.285714 6.566664 6.121112 26 C 6.170634 6.752755 8.348056 6.603565 4.730319 27 C 5.226158 5.846772 7.052909 5.395850 4.125517 28 C 7.363097 7.879916 9.449186 7.682214 5.978319 29 C 6.588277 7.115935 8.321785 6.667481 5.510498 30 C 7.547699 8.043563 9.442842 7.714869 6.309576 31 C 8.922251 9.365123 10.740460 9.022041 7.720003 32 H 1.094278 2.803484 2.639767 2.150145 2.107956 33 H 2.779540 1.092853 3.468930 4.148763 2.568791 34 H 2.786027 1.089520 2.817180 4.246359 3.184620 35 H 2.165902 4.201534 3.521678 1.090850 2.745233 36 H 2.172694 4.235332 2.670580 1.092973 3.443799 37 H 2.164578 4.706291 3.994864 1.093036 2.721106 38 H 3.228633 2.408910 2.734216 3.805704 3.751043 39 H 3.806317 3.828912 2.129832 3.731636 4.971635 40 H 5.109521 5.131054 3.427465 5.509863 6.451991 41 H 5.658615 5.689085 3.428358 5.430502 7.049338 42 H 5.118023 2.876654 3.923253 6.403559 5.672438 43 H 4.951118 5.496022 7.214812 5.795545 3.500710 44 H 6.480816 4.461353 5.093182 7.279661 6.942449 45 H 6.354502 6.933689 8.620650 6.901294 4.858757 46 H 4.575381 5.235565 6.200683 4.646800 3.718829 47 H 8.301624 8.786601 10.436156 8.652683 6.874484 48 H 7.053470 7.541269 8.566133 7.004381 6.142498 16 17 18 19 20 16 C 0.000000 17 C 2.371711 0.000000 18 C 6.645314 6.826761 0.000000 19 C 1.385063 2.783597 8.002880 0.000000 20 C 2.758986 1.391382 8.159365 2.425700 0.000000 21 C 3.882914 4.239729 6.851532 4.641964 4.947622 22 C 6.675515 7.314097 1.373334 8.029291 8.581155 23 C 2.369039 2.386691 8.652852 1.387533 1.386728 24 C 7.918012 7.798938 1.470389 9.265346 9.163925 25 C 5.048339 4.327135 7.194575 5.742051 5.101680 26 C 9.138232 9.160807 2.510075 10.500038 10.523135 27 C 8.108334 7.569112 2.483449 9.403978 8.934812 28 C 10.332116 10.150187 3.779354 11.685035 11.524182 29 C 9.429466 8.733485 3.762536 10.706473 10.087447 30 C 10.468313 9.964375 4.272614 11.784509 11.332181 31 C 11.812845 11.178526 5.701048 13.113520 12.535498 32 H 2.705450 3.891794 4.309303 3.949347 4.855240 33 H 4.158127 4.483354 3.646621 5.488421 5.744007 34 H 2.910638 4.088398 4.867118 4.175708 5.083786 35 H 4.482325 3.863421 4.094558 5.497203 4.991447 36 H 3.247926 3.047594 5.348445 4.030849 3.861866 37 H 4.443893 4.670327 4.301585 5.405194 5.594760 38 H 4.040386 2.877950 4.932830 5.092053 4.205083 39 H 3.351515 1.084160 6.620302 3.867692 2.149674 40 H 2.152994 3.867056 8.651825 1.083515 3.411975 41 H 3.843232 2.166083 8.929536 3.401508 1.084334 42 H 3.787562 4.710576 7.168027 4.465224 5.284279 43 H 7.602286 8.355050 2.219345 8.946297 9.610601 44 H 5.943478 4.895180 7.869141 6.544221 5.583705 45 H 9.267457 9.558294 2.742841 10.633236 10.896386 46 H 7.337395 6.604424 2.670899 8.587939 7.957968 47 H 11.267716 11.182614 4.654851 12.629851 12.555913 48 H 9.763410 8.809295 4.630843 10.984208 10.128348 21 22 23 24 25 21 C 0.000000 22 C 6.927536 0.000000 23 C 5.103144 8.870034 0.000000 24 C 7.832702 2.538223 9.799283 0.000000 25 C 2.094963 7.633185 5.739381 7.863856 0.000000 26 C 8.906282 3.026334 11.107343 1.403490 9.004152 27 C 7.952514 3.775977 9.745138 1.403911 7.627549 28 C 9.931867 4.409000 12.206518 2.425079 9.810911 29 C 9.083191 4.957146 10.975589 2.426322 8.559458 30 C 10.016612 5.216764 12.152184 2.802413 9.612868 31 C 11.236040 6.621295 13.418959 4.230863 10.678913 32 H 4.964591 4.214422 4.852475 5.689916 6.047631 33 H 3.205700 3.828265 6.138868 4.685835 3.863882 34 H 2.653752 4.695207 5.092362 6.129485 4.143318 35 H 6.398001 4.864355 5.685417 4.900028 6.504239 36 H 6.137712 5.780636 4.268082 6.400501 6.585717 37 H 7.010540 4.630863 5.895496 5.365791 7.584807 38 H 3.618974 5.670136 5.125923 5.622450 3.073614 39 H 4.557124 7.295369 3.374480 7.421576 4.169243 40 H 5.204091 8.528889 2.162815 9.979544 6.533093 41 H 5.692888 9.454834 2.145206 9.835669 5.524331 42 H 1.081259 7.042500 5.154924 8.267230 3.154690 43 H 7.673980 1.080843 9.848094 2.946651 8.441270 44 H 3.140805 8.424843 6.357077 8.389514 1.081653 45 H 9.088630 2.729780 11.359225 2.164899 9.413825 46 H 7.317334 4.040252 8.832442 2.147476 6.892395 47 H 10.802085 5.069104 13.201025 3.408380 10.738708 48 H 9.382566 5.899311 11.120249 3.410181 8.632033 26 27 28 29 30 26 C 0.000000 27 C 2.416183 0.000000 28 C 1.384773 2.789931 0.000000 29 C 2.790997 1.385437 2.428697 0.000000 30 C 2.412513 2.411501 1.403608 1.402268 0.000000 31 C 3.717734 3.717980 2.452611 2.452836 1.428451 32 H 6.807435 6.146486 8.076190 7.525272 8.395286 33 H 5.775426 4.992133 6.881455 6.236439 7.084955 34 H 7.172470 6.568078 8.388372 7.876281 8.704615 35 H 6.227085 4.705905 7.171515 5.892199 7.032537 36 H 7.685270 6.381721 8.747800 7.622233 8.725238 37 H 6.509060 5.580271 7.612264 6.831060 7.757568 38 H 6.955274 5.266019 7.808910 6.343640 7.547033 39 H 8.810912 7.013287 9.691608 8.083751 9.372680 40 H 11.156545 10.226633 12.391152 11.557331 12.580199 41 H 11.218924 9.475358 12.145645 10.548126 11.845121 42 H 9.277313 8.544588 10.383831 9.732627 10.595909 43 H 2.918458 4.319672 4.252731 5.318716 5.295421 44 H 9.525573 7.999210 10.215325 8.802835 9.887894 45 H 1.084977 3.405874 2.130967 3.875869 3.389508 46 H 3.394306 1.083973 3.873819 2.147369 3.398087 47 H 2.146782 3.874763 1.084844 3.411339 2.160167 48 H 3.876059 2.148299 3.411538 1.085072 2.158783 31 32 33 34 35 31 C 0.000000 32 H 9.795693 0.000000 33 H 8.404511 3.212926 0.000000 34 H 10.064123 2.606782 1.779134 0.000000 35 H 8.275765 3.058550 4.281367 4.766494 0.000000 36 H 10.005813 2.498660 4.710845 4.517987 1.776488 37 H 9.068507 2.473824 4.847905 4.891013 1.774507 38 H 8.713972 4.036006 2.623734 3.454990 3.515704 39 H 10.517361 4.365972 4.505766 4.533645 3.614681 40 H 13.936482 4.457620 6.173214 4.670976 6.347148 41 H 12.984071 5.846324 6.592085 6.075069 5.575369 42 H 11.862011 4.934487 3.596651 2.556774 6.838029 43 H 6.628987 5.148131 4.667576 5.480673 5.920195 44 H 10.852803 6.978207 4.756035 5.195262 7.093588 45 H 4.581564 6.836157 5.967269 7.195438 6.684819 46 H 4.597211 5.581648 4.504441 6.049521 3.859698 47 H 2.675488 8.952555 7.767404 9.231535 8.187362 48 H 2.675895 8.056743 6.731267 8.392523 6.116308 36 37 38 39 40 36 H 0.000000 37 H 1.772257 0.000000 38 H 4.008935 4.839694 0.000000 39 H 3.270498 4.795596 2.358907 0.000000 40 H 4.805792 6.016147 6.077627 4.951107 0.000000 41 H 4.565825 6.331086 4.744329 2.501818 4.300300 42 H 6.394171 7.193231 4.454764 5.219526 4.816572 43 H 6.815762 5.590363 6.664423 8.354478 9.380393 44 H 7.275629 8.327074 3.601106 4.565302 7.372160 45 H 7.988453 6.709865 7.480314 9.319689 11.201116 46 H 5.559272 4.980702 4.353523 5.994456 9.462386 47 H 9.729890 8.520202 8.839804 10.749650 13.298695 48 H 7.874715 7.253043 6.430589 8.053934 11.892893 41 42 43 44 45 41 H 0.000000 42 H 6.121269 0.000000 43 H 10.502116 7.722153 0.000000 44 H 5.817502 4.172008 9.232075 0.000000 45 H 11.664220 9.340018 2.258038 10.020083 0.000000 46 H 8.453030 7.968926 4.790749 7.242302 4.298010 47 H 13.198636 11.209380 4.701947 11.149169 2.453747 48 H 10.483738 10.118548 6.340572 8.753457 4.960905 46 47 48 46 H 0.000000 47 H 4.958658 0.000000 48 H 2.480807 4.307158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697991 0.0627893 0.0595348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.1516096679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-76728.chk" B after Tr= 0.011457 -0.012231 -0.011811 Rot= 0.999999 0.000904 0.000197 -0.000769 Ang= 0.14 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3461 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3264 511. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20941109 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 0.000141865 -0.000025875 -0.000375560 2 9 -0.000696538 0.001296372 -0.000161921 3 9 -0.000805463 -0.000165574 -0.000209733 4 8 0.000744418 -0.002846194 0.000081263 5 7 -0.000575646 0.000657762 0.000112403 6 7 0.000879452 0.000478381 -0.000529519 7 7 -0.000300906 0.000173493 -0.000449845 8 7 -0.000897548 0.001609479 0.000118802 9 7 0.000177332 0.000016605 -0.000015026 10 6 -0.000153663 -0.001143059 -0.000290250 11 6 -0.000013692 0.000634594 0.000155217 12 6 0.000788938 -0.000717923 -0.000650476 13 6 -0.000143442 0.000186505 -0.000287505 14 6 0.000217890 0.000436997 0.000164359 15 6 -0.000459148 -0.000065668 0.000518256 16 6 0.000254476 -0.000349925 0.000903289 17 6 0.000272719 0.000571464 0.000790477 18 6 -0.000193386 -0.000245894 -0.000512226 19 6 -0.000478948 -0.000023104 -0.000290379 20 6 -0.000585212 0.000017928 -0.000148075 21 6 0.000781492 -0.000100395 -0.001357563 22 6 -0.000232633 0.000002888 0.000285024 23 6 0.001299706 0.000275109 0.000418508 24 6 -0.000381683 0.000064321 -0.000294395 25 6 -0.000634364 -0.001057833 0.001918030 26 6 -0.000112407 -0.000022692 0.000037586 27 6 -0.000145005 -0.000356632 0.000852945 28 6 0.000239938 0.000138241 -0.000308569 29 6 0.000302076 0.000156881 -0.000284781 30 6 0.000003957 -0.000116621 0.000367348 31 6 -0.000169230 0.000036231 -0.000130083 32 1 0.000674855 -0.000006737 -0.000521524 33 1 0.000028523 -0.000004918 0.000399129 34 1 -0.000552342 -0.000217236 0.000222590 35 1 0.000047595 -0.000107721 -0.000322478 36 1 0.000102293 -0.000035888 -0.000016777 37 1 0.000084243 -0.000021766 -0.000051528 38 1 0.000970555 0.001400423 0.000290830 39 1 -0.000379106 -0.000512660 -0.000394961 40 1 0.000069186 -0.000032646 -0.000011720 41 1 0.000126675 0.000005665 0.000051274 42 1 0.000011711 0.000108098 -0.000134249 43 1 -0.000180252 0.000021691 0.000035394 44 1 -0.000052510 -0.000151551 0.000151522 45 1 0.000052393 0.000046353 -0.000083195 46 1 -0.000034204 0.000046482 -0.000132933 47 1 -0.000066418 -0.000006794 -0.000025415 48 1 -0.000028541 -0.000046656 0.000116443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846194 RMS 0.000536967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511631 RMS 0.000589212 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= 1.06D-04 DEPred=-3.86D-04 R=-2.73D-01 Trust test=-2.73D-01 RLast= 3.03D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00662 0.00702 Eigenvalues --- 0.01057 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01692 0.01693 0.01772 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 0.02422 Eigenvalues --- 0.02485 0.02528 0.02563 0.03668 0.04631 Eigenvalues --- 0.04833 0.05027 0.05430 0.05597 0.05671 Eigenvalues --- 0.05770 0.06427 0.06919 0.09249 0.12702 Eigenvalues --- 0.14577 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 0.16922 Eigenvalues --- 0.16968 0.17992 0.18414 0.21458 0.22049 Eigenvalues --- 0.22362 0.22719 0.23328 0.23606 0.23755 Eigenvalues --- 0.23936 0.24057 0.24562 0.24659 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26372 0.27368 0.27925 0.29057 Eigenvalues --- 0.29326 0.29574 0.31869 0.33150 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34831 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35830 0.35857 Eigenvalues --- 0.35938 0.38593 0.40877 0.41543 0.42308 Eigenvalues --- 0.42717 0.42984 0.44273 0.45292 0.45323 Eigenvalues --- 0.46578 0.46621 0.47153 0.47382 0.47567 Eigenvalues --- 0.47615 0.48002 0.48128 0.48770 0.51784 Eigenvalues --- 0.52088 0.53336 0.55084 0.56316 0.58036 Eigenvalues --- 0.60726 0.64879 1.25806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.55488614D-04. DidBck=T Rises=T En-DIIS coefs: 0.46876 0.53124 Iteration 1 RMS(Cart)= 0.07086299 RMS(Int)= 0.00124041 Iteration 2 RMS(Cart)= 0.00227127 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31013 -0.00042 0.00163 -0.00370 -0.00207 3.30806 R2 3.23670 -0.00036 0.00183 -0.00399 -0.00216 3.23455 R3 2.55686 -0.00064 0.00187 -0.00409 -0.00222 2.55464 R4 2.53201 0.00085 -0.00219 0.00482 0.00263 2.53464 R5 2.65555 0.00004 -0.00308 0.00595 0.00287 2.65842 R6 1.84602 0.00115 -0.00003 0.00099 0.00096 1.84698 R7 2.55491 -0.00055 -0.00161 0.00269 0.00108 2.55599 R8 2.73719 0.00175 -0.00070 0.00325 0.00255 2.73974 R9 2.53687 0.00013 0.00208 -0.00389 -0.00181 2.53506 R10 2.45329 0.00073 -0.00210 0.00450 0.00240 2.45569 R11 2.60385 -0.00035 -0.00170 0.00299 0.00128 2.60514 R12 2.50115 0.00047 0.00083 -0.00127 -0.00044 2.50072 R13 2.50234 -0.00014 -0.00336 0.00635 0.00298 2.50532 R14 2.55850 -0.00083 -0.00164 0.00248 0.00084 2.55934 R15 2.19843 0.00016 -0.00068 0.00137 0.00069 2.19911 R16 2.95591 -0.00076 -0.00138 0.00144 0.00006 2.95597 R17 2.92487 0.00032 -0.00083 0.00208 0.00125 2.92612 R18 2.90117 0.00065 -0.00024 0.00141 0.00117 2.90234 R19 2.89408 0.00002 -0.00054 0.00105 0.00052 2.89460 R20 2.84612 -0.00035 -0.00130 0.00204 0.00074 2.84686 R21 2.06788 -0.00076 0.00095 -0.00276 -0.00181 2.06608 R22 2.06519 0.00009 0.00040 -0.00065 -0.00025 2.06494 R23 2.05889 0.00049 0.00071 -0.00077 -0.00006 2.05884 R24 2.63699 0.00061 -0.00052 0.00159 0.00107 2.63806 R25 2.64103 -0.00001 -0.00077 0.00148 0.00072 2.64175 R26 2.06141 0.00022 -0.00010 0.00046 0.00036 2.06176 R27 2.06542 -0.00008 0.00012 -0.00033 -0.00021 2.06521 R28 2.06554 0.00004 0.00021 -0.00036 -0.00015 2.06539 R29 2.61739 0.00020 -0.00013 0.00043 0.00030 2.61769 R30 2.62933 0.00020 -0.00032 0.00078 0.00046 2.62979 R31 2.04877 -0.00017 0.00013 -0.00045 -0.00032 2.04845 R32 2.59522 0.00033 0.00013 0.00002 0.00015 2.59537 R33 2.77863 -0.00020 -0.00025 0.00023 -0.00002 2.77862 R34 2.62206 -0.00039 -0.00001 -0.00034 -0.00035 2.62171 R35 2.04755 -0.00004 -0.00022 0.00038 0.00016 2.04770 R36 2.62054 -0.00032 -0.00014 -0.00004 -0.00018 2.62035 R37 2.04909 -0.00009 -0.00023 0.00034 0.00011 2.04920 R38 2.04328 -0.00016 0.00010 -0.00037 -0.00028 2.04301 R39 2.04250 -0.00009 -0.00040 0.00066 0.00026 2.04276 R40 2.65221 0.00010 -0.00132 0.00262 0.00131 2.65352 R41 2.65301 -0.00054 -0.00173 0.00281 0.00108 2.65408 R42 2.04403 -0.00021 -0.00046 0.00062 0.00017 2.04420 R43 2.61684 0.00025 0.00029 -0.00033 -0.00004 2.61680 R44 2.05031 -0.00009 0.00054 -0.00115 -0.00061 2.04970 R45 2.61810 0.00031 0.00052 -0.00074 -0.00021 2.61788 R46 2.04841 0.00010 0.00060 -0.00104 -0.00043 2.04798 R47 2.65244 -0.00029 -0.00137 0.00237 0.00100 2.65343 R48 2.05006 -0.00007 0.00010 -0.00026 -0.00017 2.04989 R49 2.64990 -0.00007 -0.00093 0.00173 0.00079 2.65069 R50 2.05049 -0.00013 -0.00003 -0.00010 -0.00013 2.05036 R51 2.69938 0.00008 0.00145 -0.00271 -0.00125 2.69813 A1 1.56299 -0.00002 -0.00174 0.00325 0.00151 1.56450 A2 1.87214 0.00078 0.00126 -0.00035 0.00091 1.87304 A3 2.09490 0.00226 0.00047 0.00292 0.00339 2.09829 A4 1.91040 -0.00067 -0.00105 0.00085 -0.00020 1.91020 A5 2.27731 -0.00159 0.00049 -0.00363 -0.00314 2.27418 A6 1.95829 -0.00041 0.00091 -0.00233 -0.00143 1.95686 A7 1.79606 -0.00054 -0.00282 0.00447 0.00165 1.79770 A8 1.79648 -0.00162 -0.00395 0.00455 0.00060 1.79708 A9 1.87991 -0.00248 -0.00358 -0.00060 -0.00418 1.87573 A10 1.90429 0.00168 0.00036 0.00357 0.00393 1.90822 A11 1.92764 0.00097 0.00284 -0.00075 0.00210 1.92974 A12 1.91893 0.00030 0.00011 -0.00109 -0.00097 1.91796 A13 1.90382 0.00204 0.00071 0.00366 0.00437 1.90819 A14 1.92864 -0.00251 -0.00052 -0.00469 -0.00521 1.92343 A15 1.94232 -0.00002 -0.00245 0.00409 0.00165 1.94398 A16 1.97413 -0.00023 -0.00315 0.00455 0.00142 1.97555 A17 1.85218 0.00032 0.00187 -0.00099 0.00088 1.85305 A18 1.92039 -0.00005 -0.00144 0.00145 0.00003 1.92042 A19 1.89895 0.00001 0.00419 -0.00712 -0.00294 1.89601 A20 1.87194 -0.00001 0.00157 -0.00291 -0.00135 1.87059 A21 1.94543 0.00228 0.00122 0.00228 0.00349 1.94891 A22 1.88848 0.00010 0.00319 -0.00083 0.00233 1.89082 A23 1.88178 -0.00154 -0.00162 -0.00430 -0.00591 1.87587 A24 1.89345 -0.00029 -0.00187 0.00658 0.00470 1.89815 A25 1.94736 -0.00083 -0.00203 -0.00085 -0.00287 1.94449 A26 1.90625 0.00029 0.00130 -0.00307 -0.00176 1.90449 A27 2.14994 -0.00024 0.00100 -0.00233 -0.00136 2.14858 A28 2.10441 0.00059 -0.00091 0.00273 0.00179 2.10620 A29 2.02878 -0.00034 -0.00008 -0.00029 -0.00038 2.02840 A30 1.92400 0.00035 -0.00369 0.00802 0.00434 1.92833 A31 1.93120 0.00004 0.00018 -0.00026 -0.00008 1.93112 A32 1.91992 -0.00001 0.00104 -0.00206 -0.00101 1.91890 A33 1.90021 -0.00019 0.00080 -0.00197 -0.00118 1.89903 A34 1.89701 -0.00017 0.00060 -0.00158 -0.00098 1.89603 A35 1.89079 -0.00003 0.00114 -0.00236 -0.00121 1.88957 A36 1.98049 0.00024 0.00075 -0.00099 -0.00024 1.98025 A37 2.10976 -0.00033 0.00059 -0.00175 -0.00115 2.10861 A38 2.19249 0.00009 -0.00121 0.00243 0.00122 2.19371 A39 2.08279 0.00027 0.00011 0.00023 0.00032 2.08312 A40 2.04149 -0.00028 -0.00015 -0.00020 -0.00036 2.04113 A41 2.15887 0.00002 0.00005 0.00001 0.00006 2.15893 A42 2.13445 0.00014 -0.00026 0.00078 0.00052 2.13497 A43 2.05385 0.00048 -0.00232 0.00573 0.00341 2.05726 A44 2.09488 -0.00062 0.00256 -0.00651 -0.00395 2.09093 A45 1.99990 0.00012 -0.00054 0.00122 0.00068 2.00058 A46 2.07784 -0.00019 -0.00272 0.00492 0.00220 2.08004 A47 2.20544 0.00007 0.00326 -0.00614 -0.00288 2.20257 A48 2.04898 0.00001 0.00064 -0.00125 -0.00061 2.04837 A49 2.11072 -0.00005 0.00047 -0.00100 -0.00054 2.11019 A50 2.12348 0.00004 -0.00111 0.00225 0.00114 2.12463 A51 2.06704 0.00002 0.00112 -0.00219 -0.00108 2.06596 A52 2.12197 -0.00012 0.00065 -0.00150 -0.00085 2.12112 A53 2.09418 0.00010 -0.00177 0.00369 0.00193 2.09611 A54 1.92419 0.00142 0.00325 -0.00366 -0.00042 1.92377 A55 2.14471 -0.00063 -0.00071 0.00030 -0.00042 2.14429 A56 2.21427 -0.00079 -0.00253 0.00334 0.00081 2.21507 A57 1.92309 0.00007 0.00063 -0.00117 -0.00053 1.92256 A58 2.10732 -0.00019 0.00043 -0.00124 -0.00082 2.10650 A59 2.25276 0.00012 -0.00106 0.00241 0.00135 2.25410 A60 2.06969 -0.00008 0.00041 -0.00088 -0.00047 2.06922 A61 2.08527 -0.00008 0.00105 -0.00209 -0.00104 2.08423 A62 2.12823 0.00016 -0.00146 0.00298 0.00151 2.12974 A63 2.12402 0.00028 0.00279 -0.00488 -0.00209 2.12193 A64 2.08608 -0.00012 -0.00252 0.00465 0.00213 2.08821 A65 2.07308 -0.00016 -0.00027 0.00023 -0.00004 2.07304 A66 1.99762 0.00142 0.00458 -0.00621 -0.00164 1.99598 A67 2.12497 -0.00068 -0.00163 0.00193 0.00029 2.12527 A68 2.16058 -0.00074 -0.00294 0.00428 0.00134 2.16192 A69 2.10935 0.00008 0.00030 -0.00041 -0.00012 2.10923 A70 2.10088 0.00001 -0.00095 0.00189 0.00094 2.10182 A71 2.07293 -0.00010 0.00065 -0.00146 -0.00081 2.07212 A72 2.10978 0.00014 -0.00098 0.00212 0.00114 2.11092 A73 2.07323 0.00003 -0.00240 0.00476 0.00236 2.07559 A74 2.10016 -0.00018 0.00338 -0.00687 -0.00349 2.09667 A75 2.09108 0.00000 0.00120 -0.00228 -0.00108 2.09000 A76 2.09898 -0.00002 0.00167 -0.00327 -0.00159 2.09739 A77 2.09312 0.00002 -0.00287 0.00555 0.00268 2.09579 A78 2.09047 0.00002 0.00237 -0.00453 -0.00216 2.08831 A79 2.10019 -0.00003 0.00038 -0.00079 -0.00042 2.09978 A80 2.09252 0.00002 -0.00274 0.00532 0.00258 2.09509 A81 2.09260 -0.00009 -0.00262 0.00488 0.00226 2.09486 A82 2.09432 0.00014 0.00077 -0.00124 -0.00048 2.09384 A83 2.09627 -0.00005 0.00185 -0.00364 -0.00179 2.09448 A84 3.14317 -0.00015 -0.00154 -0.00079 -0.00233 3.14084 A85 3.14075 0.00003 0.00020 0.00039 0.00059 3.14134 D1 0.00580 0.00006 0.00030 0.00084 0.00114 0.00694 D2 3.11676 0.00004 0.00555 -0.00942 -0.00387 3.11288 D3 -0.00244 -0.00009 -0.00134 0.00035 -0.00099 -0.00343 D4 3.13248 -0.00005 -0.00068 0.00005 -0.00063 3.13185 D5 -2.80075 0.00126 0.01527 -0.00892 0.00635 -2.79440 D6 -0.71829 0.00114 0.01356 -0.00857 0.00498 -0.71332 D7 1.40493 -0.00026 0.01496 -0.01256 0.00240 1.40733 D8 3.10527 0.00009 0.00072 0.00088 0.00162 3.10688 D9 -0.00361 0.00015 0.00302 -0.00299 0.00005 -0.00356 D10 -1.00001 -0.00045 -0.00108 -0.00011 -0.00119 -1.00120 D11 1.08053 0.00062 -0.00061 0.00882 0.00820 1.08873 D12 3.14026 0.00018 0.00177 0.00240 0.00416 -3.13876 D13 2.10102 -0.00049 -0.00397 0.00482 0.00085 2.10187 D14 -2.10163 0.00058 -0.00350 0.01374 0.01025 -2.09138 D15 -0.04190 0.00014 -0.00112 0.00733 0.00621 -0.03569 D16 -0.00131 -0.00020 -0.00321 0.00245 -0.00075 -0.00207 D17 -3.13678 -0.00002 -0.00362 0.00620 0.00258 -3.13420 D18 -3.10566 -0.00023 -0.00059 -0.00213 -0.00270 -3.10836 D19 0.04206 -0.00004 -0.00099 0.00162 0.00063 0.04269 D20 -0.00743 0.00000 0.00084 -0.00177 -0.00093 -0.00836 D21 -3.11668 0.00003 -0.00473 0.00915 0.00442 -3.11226 D22 0.00559 -0.00008 -0.00195 0.00210 0.00015 0.00574 D23 -3.13309 -0.00001 0.00010 -0.00003 0.00008 -3.13301 D24 0.00750 -0.00005 -0.00196 0.00262 0.00066 0.00817 D25 -3.14029 -0.00002 -0.00170 0.00274 0.00104 -3.13925 D26 0.00550 0.00015 0.00184 -0.00076 0.00108 0.00658 D27 3.14066 -0.00004 0.00228 -0.00471 -0.00243 3.13824 D28 -0.00830 -0.00006 0.00013 -0.00122 -0.00110 -0.00940 D29 3.13963 -0.00009 -0.00014 -0.00134 -0.00148 3.13815 D30 -0.94524 0.00018 0.02901 -0.03745 -0.00843 -0.95367 D31 1.22712 -0.00008 0.02283 -0.02883 -0.00599 1.22112 D32 -3.00836 -0.00001 0.02419 -0.03051 -0.00631 -3.01467 D33 -3.01836 -0.00056 0.03062 -0.04077 -0.01015 -3.02851 D34 -0.84600 -0.00081 0.02444 -0.03215 -0.00772 -0.85372 D35 1.20171 -0.00075 0.02579 -0.03383 -0.00804 1.19367 D36 1.14741 0.00106 0.03074 -0.03663 -0.00588 1.14153 D37 -2.96342 0.00080 0.02456 -0.02800 -0.00345 -2.96687 D38 -0.91571 0.00087 0.02592 -0.02968 -0.00376 -0.91948 D39 1.11117 0.00213 0.03037 0.03074 0.06112 1.17229 D40 -0.96642 0.00083 0.02690 0.02621 0.05310 -0.91332 D41 -3.06713 0.00117 0.02775 0.02624 0.05399 -3.01314 D42 -3.11394 0.00030 0.02630 0.03150 0.05781 -3.05613 D43 1.09166 -0.00100 0.02283 0.02697 0.04979 1.14145 D44 -1.00906 -0.00066 0.02368 0.02700 0.05068 -0.95837 D45 -1.01145 0.00142 0.02693 0.03234 0.05928 -0.95217 D46 -3.08903 0.00012 0.02346 0.02781 0.05126 -3.03777 D47 1.09344 0.00046 0.02431 0.02784 0.05216 1.14559 D48 3.12427 0.00041 0.04361 0.03394 0.07756 -3.08135 D49 -0.00632 -0.00004 0.04316 0.02197 0.06513 0.05881 D50 1.06135 0.00162 0.04587 0.03289 0.07876 1.14011 D51 -2.06925 0.00117 0.04541 0.02092 0.06633 -2.00292 D52 -1.05015 0.00151 0.04560 0.03483 0.08043 -0.96972 D53 2.10244 0.00106 0.04514 0.02286 0.06800 2.17044 D54 1.13308 -0.00027 -0.00596 0.00604 0.00008 1.13315 D55 -0.96985 -0.00029 -0.00467 0.00343 -0.00125 -0.97110 D56 -3.05839 -0.00026 -0.00688 0.00784 0.00096 -3.05744 D57 -1.06926 0.00008 0.00096 -0.00398 -0.00302 -1.07228 D58 3.11100 0.00006 0.00225 -0.00660 -0.00434 3.10665 D59 1.02245 0.00009 0.00005 -0.00218 -0.00214 1.02031 D60 -3.11538 0.00011 -0.00257 0.00288 0.00031 -3.11507 D61 1.06487 0.00009 -0.00127 0.00026 -0.00101 1.06386 D62 -1.02367 0.00012 -0.00348 0.00467 0.00119 -1.02248 D63 1.94091 0.00017 0.00049 0.00065 0.00115 1.94206 D64 -1.23525 0.00015 0.00644 -0.01100 -0.00455 -1.23980 D65 -2.15802 -0.00007 -0.00615 0.01057 0.00441 -2.15360 D66 0.94901 -0.00009 -0.00019 -0.00108 -0.00128 0.94772 D67 -0.09516 -0.00009 -0.00101 0.00115 0.00013 -0.09503 D68 3.01186 -0.00011 0.00494 -0.01051 -0.00556 3.00630 D69 -0.00378 0.00056 0.00434 -0.00047 0.00388 0.00010 D70 -3.13805 -0.00019 0.00051 -0.00686 -0.00634 3.13880 D71 3.12726 0.00099 0.00478 0.01103 0.01581 -3.14012 D72 -0.00701 0.00024 0.00094 0.00465 0.00559 -0.00142 D73 3.13779 0.00013 -0.00081 0.00626 0.00546 -3.13994 D74 0.00010 0.00047 0.00208 0.00739 0.00949 0.00959 D75 0.00645 -0.00028 -0.00125 -0.00489 -0.00614 0.00032 D76 -3.13123 0.00005 0.00165 -0.00377 -0.00211 -3.13334 D77 -3.13162 -0.00079 -0.00399 -0.00745 -0.01143 3.14013 D78 0.00881 -0.00063 -0.00324 -0.00577 -0.00900 -0.00019 D79 0.00281 -0.00004 -0.00024 -0.00120 -0.00144 0.00137 D80 -3.13994 0.00011 0.00051 0.00048 0.00099 -3.13895 D81 -0.00185 0.00013 0.00085 0.00176 0.00261 0.00076 D82 3.14029 0.00017 0.00070 0.00242 0.00312 -3.13978 D83 3.13575 -0.00021 -0.00213 0.00064 -0.00148 3.13427 D84 -0.00530 -0.00017 -0.00228 0.00130 -0.00097 -0.00627 D85 -0.00111 0.00012 0.00213 -0.00143 0.00070 -0.00041 D86 -3.13532 0.00007 0.00139 -0.00108 0.00031 -3.13501 D87 3.13732 0.00004 -0.00012 0.00090 0.00079 3.13811 D88 0.00311 -0.00001 -0.00086 0.00125 0.00040 0.00351 D89 -3.02797 -0.00007 0.00041 -0.00285 -0.00244 -3.03042 D90 0.11439 -0.00008 0.00063 -0.00343 -0.00280 0.11160 D91 0.11692 0.00001 0.00274 -0.00527 -0.00253 0.11438 D92 -3.02391 0.00000 0.00296 -0.00585 -0.00289 -3.02679 D93 -3.14118 -0.00001 -0.00039 0.00073 0.00034 -3.14084 D94 0.00230 -0.00012 -0.00022 -0.00227 -0.00249 -0.00019 D95 0.00158 -0.00016 -0.00115 -0.00096 -0.00211 -0.00053 D96 -3.13812 -0.00027 -0.00098 -0.00396 -0.00495 3.14012 D97 3.14075 -0.00004 0.00010 -0.00103 -0.00093 3.13982 D98 -0.00275 0.00008 -0.00008 0.00200 0.00193 -0.00083 D99 -0.00138 -0.00007 0.00024 -0.00168 -0.00144 -0.00282 D100 3.13830 0.00004 0.00007 0.00135 0.00142 3.13972 D101 -3.13551 -0.00001 0.00050 -0.00112 -0.00062 -3.13613 D102 0.01426 -0.00001 0.00144 -0.00293 -0.00149 0.01277 D103 0.00531 -0.00000 0.00028 -0.00055 -0.00027 0.00505 D104 -3.12810 -0.00000 0.00122 -0.00236 -0.00114 -3.12923 D105 3.13675 0.00001 -0.00074 0.00156 0.00081 3.13757 D106 -0.00282 0.00001 -0.00088 0.00180 0.00092 -0.00190 D107 -0.00409 0.00000 -0.00053 0.00100 0.00047 -0.00362 D108 3.13952 0.00000 -0.00066 0.00124 0.00058 3.14010 D109 -0.00290 0.00000 0.00017 -0.00031 -0.00014 -0.00304 D110 -3.14053 0.00000 0.00043 -0.00076 -0.00033 -3.14086 D111 3.13063 0.00000 -0.00076 0.00149 0.00073 3.13136 D112 -0.00699 0.00001 -0.00050 0.00104 0.00054 -0.00646 D113 0.00047 0.00000 0.00032 -0.00059 -0.00027 0.00021 D114 -3.13943 -0.00001 -0.00004 -0.00003 -0.00006 -3.13950 D115 3.14002 0.00000 0.00046 -0.00082 -0.00037 3.13965 D116 0.00011 -0.00000 0.00010 -0.00026 -0.00017 -0.00005 D117 -0.00080 0.00000 -0.00038 0.00072 0.00034 -0.00046 D118 -3.14112 0.00001 0.00004 0.00012 0.00016 -3.14096 D119 3.13684 -0.00000 -0.00063 0.00115 0.00052 3.13736 D120 -0.00348 0.00001 -0.00021 0.00056 0.00034 -0.00314 D121 0.00201 -0.00000 0.00013 -0.00027 -0.00014 0.00187 D122 -3.14086 -0.00001 -0.00029 0.00032 0.00004 -3.14082 D123 -3.14126 0.00000 0.00049 -0.00084 -0.00035 3.14158 D124 -0.00095 -0.00000 0.00007 -0.00024 -0.00017 -0.00111 Item Value Threshold Converged? Maximum Force 0.002512 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.438902 0.000006 NO RMS Displacement 0.071216 0.000004 NO Predicted change in Energy=-4.524992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780097 -1.682612 2.589698 2 9 0 -3.598845 -1.083197 1.734843 3 9 0 -6.983163 -1.124386 -1.495368 4 8 0 -0.854597 0.297776 -1.236488 5 7 0 -2.170776 2.048649 0.736076 6 7 0 1.559005 -1.009827 0.243418 7 7 0 -1.854485 2.765370 -0.366524 8 7 0 -3.567392 3.732767 0.726210 9 7 0 8.668956 0.910228 -1.700454 10 6 0 -1.555320 -0.196997 -0.121494 11 6 0 -0.880915 -1.545005 0.296687 12 6 0 -1.457824 0.823200 1.039261 13 6 0 -3.026557 -0.454148 -0.479501 14 6 0 -0.815400 -2.524913 -0.878796 15 6 0 0.490302 -1.362318 0.893273 16 6 0 -3.974550 -0.881142 0.452058 17 6 0 -3.486407 -0.264159 -1.785916 18 6 0 2.670169 -0.963168 1.058046 19 6 0 -5.304793 -1.113663 0.143470 20 6 0 -4.811922 -0.484914 -2.147711 21 6 0 -3.193385 2.637995 1.373693 22 6 0 2.433493 -1.299058 2.368550 23 6 0 -5.700137 -0.907248 -1.170237 24 6 0 3.964906 -0.570104 0.482569 25 6 0 -2.723733 3.762593 -0.332845 26 6 0 5.151397 -0.631957 1.230992 27 6 0 4.026555 -0.120233 -0.846484 28 6 0 6.361746 -0.251923 0.675867 29 6 0 5.231195 0.261295 -1.414287 30 6 0 6.407864 0.198201 -0.653366 31 6 0 7.653405 0.590473 -1.230713 32 1 0 -1.516969 -1.975131 1.075003 33 1 0 -0.405875 1.069142 1.203442 34 1 0 -1.877801 0.419488 1.959924 35 1 0 -0.164886 -2.136515 -1.663871 36 1 0 -1.811139 -2.692142 -1.296986 37 1 0 -0.419781 -3.486205 -0.541221 38 1 0 -1.047772 1.253719 -1.300761 39 1 0 -2.770836 0.059753 -2.532962 40 1 0 -6.003265 -1.442488 0.903862 41 1 0 -5.154429 -0.335041 -3.165618 42 1 0 -3.616985 2.248146 2.288781 43 1 0 3.124280 -1.335502 3.199217 44 1 0 -2.739036 4.530743 -1.094342 45 1 0 5.136386 -0.986147 2.256076 46 1 0 3.112459 -0.072880 -1.426730 47 1 0 7.271776 -0.304792 1.263864 48 1 0 5.266580 0.609095 -2.441427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.501689 0.000000 3 F 8.790199 4.678629 0.000000 4 O 4.608021 4.273967 6.296736 0.000000 5 N 5.105475 3.584045 6.181146 2.947692 0.000000 6 N 2.562102 5.369650 8.718092 3.118561 4.848531 7 N 5.955234 4.719111 6.535123 2.801006 1.352573 8 N 7.190241 4.920552 6.339940 4.796937 2.187895 9 N 9.346781 12.894726 15.785137 9.554498 11.168369 10 C 3.874504 2.899540 5.675303 1.406778 2.481358 11 C 2.834748 3.109453 6.373838 2.397324 3.843326 12 C 3.700167 2.949942 6.383323 2.412257 1.449809 13 C 5.041797 2.372032 4.139558 2.419882 2.911010 14 C 3.909671 4.081325 6.354757 2.845532 5.036101 15 C 1.750551 4.184169 7.849516 3.016711 4.329057 16 C 5.274327 1.351857 3.592129 3.738333 3.452237 17 C 6.273840 3.616519 3.612716 2.746646 3.666117 18 C 2.536913 6.306583 9.986628 4.390768 5.710468 19 C 6.582828 2.333164 2.345812 4.868336 4.491488 20 C 7.426184 4.111414 2.355581 4.135620 4.659488 21 C 5.994570 3.760598 6.062132 4.214213 1.341496 22 C 1.711648 6.069372 10.180068 5.133976 5.922111 23 C 7.532047 3.589691 1.341274 4.993569 4.982745 24 C 3.977522 7.683865 11.139106 5.189989 6.675981 25 C 7.104107 5.340677 6.586104 4.039207 2.094268 26 C 4.696619 8.776345 12.446810 6.559332 7.813118 27 C 4.978742 8.107853 11.074443 4.914518 6.753922 28 C 6.071608 10.051160 13.548507 7.485644 8.837431 29 C 6.294676 9.470707 12.292975 6.088498 7.912513 30 C 6.762151 10.367244 13.482501 7.286514 8.885256 31 C 8.185647 11.756224 14.739060 8.513037 10.124676 32 H 2.767016 2.359055 6.099988 3.308751 4.090616 33 H 3.301573 3.887159 7.440152 2.598002 2.071893 34 H 3.446717 2.295804 6.355102 3.358394 2.058593 35 H 4.380853 4.944979 6.895050 2.565956 5.224839 36 H 4.779118 3.869959 5.408054 3.139784 5.170859 37 H 3.807271 4.589266 7.040354 3.871818 5.944080 38 H 5.205652 4.602612 6.397040 0.977381 2.457999 39 H 6.471986 4.495119 4.496942 2.325827 3.873292 40 H 6.993832 2.569212 2.611072 5.841095 5.186922 41 H 8.376049 5.195584 2.599436 4.755055 5.459613 42 H 5.905569 3.377133 6.084811 4.884901 2.131247 43 H 2.446874 6.885380 11.146484 6.178555 6.749604 44 H 8.035062 6.345068 7.081944 4.635658 3.135944 45 H 4.424208 8.751306 12.687629 7.052541 8.056985 46 H 4.915572 7.487182 10.150467 3.988874 6.090254 47 H 6.767431 10.908627 14.542641 8.523661 9.745719 48 H 7.119878 9.944890 12.407908 6.246407 8.214809 6 7 8 9 10 6 N 0.000000 7 N 5.126017 0.000000 8 N 7.000373 2.250328 0.000000 9 N 7.616867 10.768646 12.789982 0.000000 10 C 3.239270 2.987500 4.495562 10.404560 0.000000 11 C 2.498492 4.468447 5.937720 10.060655 1.564232 12 C 3.618647 2.430143 3.607472 10.491200 1.548437 13 C 4.675336 3.428091 4.390500 11.837959 1.535850 14 C 3.031938 5.415645 7.021969 10.120688 2.557377 15 C 1.299495 4.911509 6.515572 8.875938 2.563648 16 C 5.538981 4.296719 4.639944 12.949925 2.578699 17 C 5.489116 3.722351 4.721521 12.212262 2.550277 18 C 1.378579 6.033563 7.814671 6.863263 4.453435 19 C 6.865311 5.216476 5.181315 14.239447 3.868984 20 C 6.825082 4.741668 5.253295 13.560256 3.846286 21 C 6.096666 2.199370 1.325760 12.375406 3.599447 22 C 2.316154 6.510526 8.001697 7.766514 4.829646 23 C 7.396221 5.378022 5.447463 14.493281 4.334032 24 C 2.457420 6.761039 8.678109 5.393056 5.565698 25 C 6.438161 1.323322 1.354344 11.823693 4.133789 26 C 3.744780 7.948350 9.763345 4.831659 6.855542 27 C 2.840435 6.568386 8.659504 4.831459 5.629283 28 C 4.881368 8.814595 10.698975 3.510088 7.957306 29 C 4.224775 7.587823 9.697834 3.510157 6.923737 30 C 5.076908 8.656734 10.672494 2.591507 7.990705 31 C 6.471146 9.791678 11.815661 1.163720 9.308656 32 H 3.329408 4.966314 6.075030 10.944475 2.143557 33 H 3.017368 2.727719 4.161470 9.529451 2.163282 34 H 4.098898 3.303947 3.918493 11.174671 2.194618 35 H 2.806951 5.344748 7.192914 9.344557 2.841472 36 H 4.069508 5.536432 6.961121 11.089285 2.770013 37 H 3.265532 6.416470 7.976678 10.162558 3.504926 38 H 3.781986 1.951583 4.074650 9.731010 1.937228 39 H 5.253552 3.585180 4.974709 11.501531 2.712670 40 H 7.603374 6.044198 5.722613 15.086146 4.731471 41 H 7.559567 5.323261 5.849108 13.956481 4.715860 42 H 6.448936 3.228711 2.155965 12.986469 4.004824 43 H 3.360491 7.370194 8.751090 7.732627 5.849954 44 H 7.138675 2.104446 2.153451 11.984063 4.969824 45 H 4.104755 8.356087 10.018203 5.632887 7.145245 46 H 2.465865 5.818096 7.983641 5.649432 4.848423 47 H 5.845866 9.765895 11.579228 3.495077 8.935797 48 H 4.855452 7.724267 9.890920 3.495123 7.250530 11 12 13 14 15 11 C 0.000000 12 C 2.548065 0.000000 13 C 2.529074 2.529659 0.000000 14 C 1.531754 3.911714 3.055604 0.000000 15 C 1.506495 2.931381 3.882985 2.489320 0.000000 16 C 3.167874 3.095722 1.396000 3.801760 4.512327 17 C 3.573008 3.644053 1.397955 3.614989 4.919168 18 C 3.678097 4.497976 5.922486 4.282475 2.222227 19 C 4.447497 4.399210 2.452227 4.815735 5.848689 20 C 4.748862 4.808111 2.443645 4.663038 6.175030 21 C 4.899484 2.533278 3.608809 6.114256 5.459199 22 C 3.916428 4.627454 6.215900 4.754291 2.440581 23 C 5.077746 5.086605 2.798294 5.153875 6.541154 24 C 4.946410 5.626473 7.058298 5.340966 3.587360 25 C 5.653573 3.482130 4.230143 6.593369 6.172365 26 C 6.172145 6.770233 8.356814 6.605843 4.730042 27 C 5.236419 5.875756 7.070542 5.406299 4.132145 28 C 7.366952 7.901494 9.461289 7.687320 5.979473 29 C 6.599095 7.146930 8.341232 6.679148 5.516976 30 C 7.554315 8.069985 9.458546 7.722805 6.312278 31 C 8.929044 9.392626 10.757190 9.030511 7.722354 32 H 1.093320 2.799184 2.647401 2.147507 2.106585 33 H 2.807425 1.092721 3.467086 4.173806 2.609853 34 H 2.760321 1.089489 2.834374 4.225697 3.149680 35 H 2.169417 4.211713 3.524522 1.091039 2.750934 36 H 2.172794 4.235624 2.674723 1.092861 3.444169 37 H 2.164023 4.705999 3.999058 1.092957 2.719728 38 H 3.226846 2.414372 2.739866 3.809213 3.744743 39 H 3.762175 3.881704 2.132179 3.638749 4.939270 40 H 5.159228 5.080620 3.428017 5.591372 6.494070 41 H 5.631561 5.717291 3.428884 5.371430 7.028006 42 H 5.083553 2.872934 3.913360 6.376873 5.643820 43 H 4.950774 5.506458 7.220979 5.793614 3.500848 44 H 6.504021 4.465383 5.030888 7.316359 7.007667 45 H 6.352908 6.945357 8.625546 6.900651 4.856422 46 H 4.591771 5.269873 6.223353 4.662701 3.731055 47 H 8.303008 8.805040 10.445922 8.655770 6.873434 48 H 7.066053 7.574868 8.588117 7.018141 6.149758 16 17 18 19 20 16 C 0.000000 17 C 2.372231 0.000000 18 C 6.672798 6.817636 0.000000 19 C 1.385222 2.784011 8.028643 0.000000 20 C 2.759889 1.391625 8.153974 2.426470 0.000000 21 C 3.720746 4.300173 6.888342 4.477324 4.977199 22 C 6.701537 7.305875 1.373411 8.053969 8.576449 23 C 2.368581 2.386048 8.662009 1.387347 1.386631 24 C 7.945604 7.794978 1.470380 9.291812 9.162879 25 C 4.872872 4.348312 7.304900 5.537745 5.069082 26 C 9.162518 9.156892 2.509204 10.523624 10.521644 27 C 8.141429 7.572836 2.485470 9.436153 8.941190 28 C 10.357847 10.151189 3.778845 11.710430 11.527261 29 C 9.462248 8.741327 3.764385 10.738909 10.097472 30 C 10.496736 9.969606 4.271777 11.812802 11.339459 31 C 11.840890 11.186333 5.699549 13.141817 12.545187 32 H 2.761264 3.871818 4.307723 3.994683 4.843898 33 H 4.135653 4.494845 3.689643 5.466953 5.749659 34 H 2.891652 4.133559 4.838300 4.170651 5.128321 35 H 4.535048 3.814854 4.101599 5.543587 4.955486 36 H 3.319522 2.990096 5.349547 4.095379 3.821032 37 H 4.517670 4.618987 4.297809 5.473674 5.556929 38 H 4.024429 2.913120 4.929670 5.080603 4.231902 39 H 3.353290 1.083992 6.598957 3.867963 2.147351 40 H 2.152887 3.867550 8.688036 1.083598 3.412967 41 H 3.844205 2.165848 8.913933 3.402782 1.084392 42 H 3.646073 4.788726 7.166279 4.330452 5.346023 43 H 7.625399 8.348683 2.220239 8.968616 9.607104 44 H 5.762495 4.901829 8.004706 6.322548 5.528406 45 H 9.288415 9.550472 2.741903 10.653524 10.890979 46 H 7.376234 6.611402 2.676256 8.625480 7.967773 47 H 11.290308 11.182187 4.653022 12.652259 12.557351 48 H 9.797527 8.820830 4.632458 11.018326 10.141959 21 22 23 24 25 21 C 0.000000 22 C 6.939155 0.000000 23 C 5.032309 8.878765 0.000000 24 C 7.894753 2.536439 9.811141 0.000000 25 C 2.097037 7.714585 5.600680 8.010934 0.000000 26 C 8.963724 3.020938 11.117441 1.404181 9.152887 27 C 8.041426 3.776761 9.763850 1.404481 7.804265 28 C 10.006953 4.403730 12.219925 2.425581 9.983976 29 C 9.186679 4.956985 10.996321 2.427504 8.758395 30 C 10.111654 5.212427 12.169342 2.801551 9.807839 31 C 11.341433 6.616079 13.437407 4.229337 10.888228 32 H 4.917369 4.211471 4.866249 5.689994 6.029908 33 H 3.203201 3.876578 6.129411 4.723401 3.871346 34 H 2.645033 4.659144 5.115505 6.107299 4.141104 35 H 6.418298 4.869633 5.691554 4.910807 6.566491 36 H 6.119926 5.778732 4.280914 6.405666 6.589841 37 H 6.990393 4.625100 5.910063 5.364445 7.608987 38 H 3.697645 5.665661 5.131405 5.624370 3.168621 39 H 4.699769 7.277103 3.372376 7.406778 4.307407 40 H 4.976596 8.564155 2.163390 10.015137 6.275160 41 H 5.769747 9.441022 2.146337 9.824805 5.542877 42 H 1.081114 7.014079 5.124534 8.287944 3.156639 43 H 7.683365 1.080982 9.856260 2.944939 8.524394 44 H 3.143267 8.528379 6.192385 8.570188 1.081743 45 H 9.126778 2.723269 11.365566 2.165822 9.541201 46 H 7.413156 4.045820 8.855722 2.149260 7.068846 47 H 10.871598 5.061411 13.212053 3.408255 10.908864 48 H 9.499609 5.899433 11.143792 3.410955 8.845098 26 27 28 29 30 26 C 0.000000 27 C 2.417238 0.000000 28 C 1.384750 2.790700 0.000000 29 C 2.793165 1.385323 2.431107 0.000000 30 C 2.412193 2.410255 1.404137 1.402687 0.000000 31 C 3.716768 3.715746 2.452154 2.451358 1.427787 32 H 6.804084 6.153326 8.074831 7.532323 8.397239 33 H 5.811865 5.026256 6.915507 6.267510 7.115710 34 H 7.144684 6.559623 8.365986 7.870715 8.690829 35 H 6.237531 4.722467 7.184913 5.910116 7.047912 36 H 7.688429 6.395025 8.754591 7.637475 8.736152 37 H 6.505805 5.585057 7.611240 6.836631 7.759134 38 H 6.956670 5.276638 7.815048 6.357926 7.557761 39 H 8.798158 7.005793 9.684925 8.082360 9.370197 40 H 11.188854 10.266906 12.424287 11.596973 12.615583 41 H 11.208407 9.471800 12.140271 10.549121 11.844086 42 H 9.289696 8.594348 10.412824 9.795437 10.646883 43 H 2.911717 4.319569 4.245306 5.317262 5.289289 44 H 9.711827 8.213783 10.432246 9.047382 10.130704 45 H 1.084654 3.406965 2.130177 3.877715 3.388834 46 H 3.396075 1.083743 3.874382 2.144964 3.395772 47 H 2.145722 3.875447 1.084754 3.414223 2.162202 48 H 3.878161 2.147888 3.414420 1.085004 2.160677 31 32 33 34 35 31 C 0.000000 32 H 9.797673 0.000000 33 H 8.432451 3.243243 0.000000 34 H 10.052526 2.578272 1.777887 0.000000 35 H 8.291547 3.058694 4.307645 4.753854 0.000000 36 H 10.017861 2.495391 4.730134 4.504903 1.775803 37 H 9.070337 2.469686 4.878036 4.861686 1.773972 38 H 8.726699 4.036072 2.591744 3.466549 3.522077 39 H 10.518665 4.327858 4.535705 4.594883 3.517086 40 H 13.971183 4.521045 6.142378 4.647760 6.415730 41 H 12.986186 5.822703 6.603725 6.129990 5.513265 42 H 11.922936 4.870257 3.588766 2.544976 6.838546 43 H 6.621679 5.144181 4.714597 5.443955 5.925357 44 H 11.115176 6.966054 4.765095 5.193524 7.169585 45 H 4.580263 6.829360 6.004074 7.159772 6.692743 46 H 4.593326 5.595430 4.538800 6.050996 3.880182 47 H 2.677695 8.948058 7.799851 9.204556 8.199438 48 H 2.676399 8.065980 6.758214 8.393451 6.135453 36 37 38 39 40 36 H 0.000000 37 H 1.771326 0.000000 38 H 4.019025 4.841297 0.000000 39 H 3.165688 4.697692 2.431629 0.000000 40 H 4.896865 6.118851 6.056963 4.951473 0.000000 41 H 4.497254 6.263720 4.781890 2.497525 4.302049 42 H 6.365945 7.149393 4.524882 5.362298 4.607940 43 H 6.812832 5.583616 6.660322 8.340084 9.412341 44 H 7.285062 8.363991 3.693490 4.696849 7.094188 45 H 7.987664 6.704189 7.477426 9.303384 11.230696 46 H 5.578457 4.991155 4.368439 5.987863 9.508097 47 H 9.734308 8.517028 8.844272 10.742571 13.328566 48 H 7.893162 7.260645 6.448852 8.056687 11.933538 41 42 43 44 45 41 H 0.000000 42 H 6.227926 0.000000 43 H 10.490427 7.688698 0.000000 44 H 5.813791 4.174514 9.339484 0.000000 45 H 11.649874 9.331839 2.249474 10.182517 0.000000 46 H 8.451858 8.029796 4.795179 7.452773 4.300395 47 H 13.192111 11.230898 4.691448 11.364853 2.451249 48 H 10.488721 10.197013 6.339383 9.015755 4.962689 46 47 48 46 H 0.000000 47 H 4.959133 0.000000 48 H 2.476880 4.311054 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740699 0.0620365 0.0593178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.2786215489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.004492 0.012668 0.002214 Rot= 1.000000 -0.000549 -0.000005 0.000693 Ang= -0.10 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2010 885. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2544 2082. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20963108 A.U. after 11 cycles NFock= 11 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 -0.000497114 -0.000071844 0.000084018 2 9 0.000170792 -0.000425249 0.000144885 3 9 0.000126628 -0.000042939 0.000089514 4 8 0.000052236 0.000633227 0.000556645 5 7 0.000842685 0.001030864 -0.001409334 6 7 0.000433719 0.000245671 0.000340781 7 7 0.001491885 -0.002138418 -0.001073749 8 7 -0.001225681 0.000535665 0.000962513 9 7 -0.000570029 -0.000162947 0.000221600 10 6 -0.000185055 -0.000126203 0.000317157 11 6 -0.000118040 0.000864703 -0.000808580 12 6 0.000406970 0.000047830 -0.000484798 13 6 -0.000189394 0.000456096 -0.000326915 14 6 0.000155628 0.000244359 0.000091473 15 6 0.000563910 0.000294382 -0.000052887 16 6 0.000202567 0.000142532 -0.000115246 17 6 0.000355614 -0.000222893 0.000441495 18 6 -0.000435116 -0.000083456 -0.000857211 19 6 -0.000246719 -0.000023628 -0.000387293 20 6 -0.000172957 -0.000135271 0.000255992 21 6 -0.000042943 0.001862911 -0.001967985 22 6 -0.000175160 0.000000588 0.000221006 23 6 -0.000094227 0.000088330 -0.000049884 24 6 -0.000022007 0.000124960 -0.000490992 25 6 -0.000279150 -0.002210976 0.002991667 26 6 -0.000395711 0.000193271 -0.000608916 27 6 -0.000392849 -0.000471263 0.001089554 28 6 -0.000342875 0.000188414 -0.000742872 29 6 0.000478310 -0.000146063 0.000759259 30 6 -0.000017945 -0.000054606 0.000228988 31 6 0.001170418 0.000311204 -0.000417583 32 1 -0.000665985 -0.000153606 0.000434051 33 1 0.000295138 -0.000206498 -0.000056713 34 1 -0.000008469 -0.000054542 0.000047197 35 1 0.000077400 0.000139205 0.000007732 36 1 0.000001788 0.000015953 0.000029839 37 1 0.000167951 -0.000063022 -0.000021604 38 1 -0.000491806 -0.000718033 0.000357011 39 1 0.000169022 0.000022930 0.000054410 40 1 0.000052986 0.000036562 -0.000113987 41 1 0.000026028 -0.000007376 0.000184988 42 1 -0.000268002 0.000213039 -0.000109138 43 1 -0.000206146 0.000039880 -0.000125741 44 1 -0.000063434 -0.000123783 0.000298312 45 1 -0.000044616 -0.000060515 0.000069371 46 1 -0.000387538 -0.000095013 0.000055270 47 1 0.000120085 0.000093333 -0.000258706 48 1 0.000177209 -0.000027768 0.000145402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991667 RMS 0.000591329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553671 RMS 0.000508049 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= -2.20D-04 DEPred=-4.52D-04 R= 4.86D-01 Trust test= 4.86D-01 RLast= 2.47D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00358 0.00699 0.00738 Eigenvalues --- 0.01032 0.01156 0.01249 0.01397 0.01676 Eigenvalues --- 0.01689 0.01693 0.01694 0.01754 0.01785 Eigenvalues --- 0.01968 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 0.02273 0.02292 0.02359 0.02457 Eigenvalues --- 0.02505 0.02529 0.02563 0.03726 0.04722 Eigenvalues --- 0.04830 0.05141 0.05473 0.05577 0.05669 Eigenvalues --- 0.05842 0.06427 0.06875 0.09283 0.12704 Eigenvalues --- 0.13893 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 0.16147 0.16899 Eigenvalues --- 0.17035 0.18236 0.18716 0.21757 0.22184 Eigenvalues --- 0.22501 0.23024 0.23334 0.23627 0.23856 Eigenvalues --- 0.24026 0.24442 0.24640 0.24857 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25989 0.27126 0.27755 0.28985 0.29309 Eigenvalues --- 0.29376 0.30908 0.32212 0.33071 0.34418 Eigenvalues --- 0.34440 0.34454 0.34575 0.34729 0.34831 Eigenvalues --- 0.35314 0.35393 0.35402 0.35470 0.35485 Eigenvalues --- 0.35527 0.35606 0.35749 0.35826 0.35892 Eigenvalues --- 0.36000 0.39022 0.41003 0.41553 0.42290 Eigenvalues --- 0.42752 0.42921 0.44356 0.45320 0.45639 Eigenvalues --- 0.46592 0.46703 0.47248 0.47340 0.47583 Eigenvalues --- 0.47638 0.47998 0.48232 0.49384 0.51805 Eigenvalues --- 0.52344 0.52996 0.55317 0.56382 0.59435 Eigenvalues --- 0.61372 0.64630 1.25807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.42443741D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34331 0.24853 0.40816 Iteration 1 RMS(Cart)= 0.04527792 RMS(Int)= 0.00019231 Iteration 2 RMS(Cart)= 0.00057812 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30806 -0.00023 0.00261 -0.00311 -0.00050 3.30756 R2 3.23455 0.00008 0.00283 -0.00276 0.00007 3.23461 R3 2.55464 0.00025 0.00290 -0.00280 0.00009 2.55473 R4 2.53464 -0.00014 -0.00341 0.00345 0.00004 2.53468 R5 2.65842 -0.00097 -0.00425 0.00325 -0.00100 2.65743 R6 1.84698 -0.00063 -0.00065 0.00030 -0.00035 1.84663 R7 2.55599 -0.00208 -0.00195 0.00011 -0.00184 2.55415 R8 2.73974 -0.00085 -0.00221 0.00163 -0.00058 2.73916 R9 2.53506 0.00090 0.00279 -0.00200 0.00079 2.53585 R10 2.45569 -0.00048 -0.00319 0.00294 -0.00025 2.45544 R11 2.60514 -0.00114 -0.00215 0.00098 -0.00117 2.60396 R12 2.50072 0.00050 0.00093 -0.00046 0.00047 2.50119 R13 2.50532 -0.00208 -0.00454 0.00290 -0.00164 2.50368 R14 2.55934 -0.00048 -0.00181 0.00121 -0.00060 2.55874 R15 2.19911 -0.00063 -0.00098 0.00075 -0.00022 2.19889 R16 2.95597 -0.00173 -0.00110 -0.00225 -0.00335 2.95262 R17 2.92612 -0.00124 -0.00146 -0.00052 -0.00198 2.92414 R18 2.90234 -0.00041 -0.00095 0.00052 -0.00043 2.90190 R19 2.89460 -0.00029 -0.00075 0.00030 -0.00046 2.89414 R20 2.84686 -0.00058 -0.00148 0.00053 -0.00096 2.84590 R21 2.06608 0.00076 0.00192 -0.00110 0.00082 2.06690 R22 2.06494 0.00023 0.00047 -0.00013 0.00034 2.06528 R23 2.05884 0.00006 0.00059 -0.00036 0.00022 2.05906 R24 2.63806 -0.00011 -0.00110 0.00113 0.00003 2.63809 R25 2.64175 -0.00074 -0.00106 0.00030 -0.00076 2.64099 R26 2.06176 0.00009 -0.00031 0.00049 0.00018 2.06195 R27 2.06521 -0.00002 0.00023 -0.00028 -0.00005 2.06516 R28 2.06539 0.00011 0.00026 -0.00010 0.00016 2.06555 R29 2.61769 0.00021 -0.00030 0.00056 0.00026 2.61795 R30 2.62979 0.00010 -0.00054 0.00067 0.00013 2.62992 R31 2.04845 0.00008 0.00031 -0.00025 0.00006 2.04851 R32 2.59537 0.00040 0.00000 0.00046 0.00046 2.59583 R33 2.77862 -0.00026 -0.00018 -0.00022 -0.00040 2.77822 R34 2.62171 -0.00035 0.00022 -0.00064 -0.00042 2.62128 R35 2.04770 -0.00013 -0.00027 0.00010 -0.00018 2.04753 R36 2.62035 -0.00026 0.00001 -0.00035 -0.00034 2.62001 R37 2.04920 -0.00018 -0.00025 -0.00002 -0.00027 2.04894 R38 2.04301 -0.00007 0.00026 -0.00039 -0.00014 2.04287 R39 2.04276 -0.00023 -0.00048 0.00016 -0.00032 2.04244 R40 2.65352 -0.00043 -0.00187 0.00144 -0.00042 2.65309 R41 2.65408 -0.00130 -0.00204 0.00056 -0.00148 2.65261 R42 2.04420 -0.00029 -0.00046 0.00002 -0.00044 2.04375 R43 2.61680 0.00038 0.00025 0.00017 0.00042 2.61722 R44 2.04970 0.00009 0.00082 -0.00073 0.00009 2.04979 R45 2.61788 0.00058 0.00054 0.00009 0.00063 2.61851 R46 2.04798 0.00029 0.00075 -0.00033 0.00042 2.04839 R47 2.65343 -0.00088 -0.00171 0.00073 -0.00098 2.65246 R48 2.04989 -0.00004 0.00018 -0.00026 -0.00008 2.04981 R49 2.65069 -0.00046 -0.00124 0.00074 -0.00050 2.65020 R50 2.05036 -0.00014 0.00007 -0.00029 -0.00023 2.05013 R51 2.69813 0.00064 0.00194 -0.00118 0.00076 2.69888 A1 1.56450 -0.00057 -0.00233 0.00142 -0.00092 1.56358 A2 1.87304 -0.00114 0.00037 -0.00325 -0.00288 1.87016 A3 2.09829 -0.00148 -0.00187 -0.00004 -0.00190 2.09639 A4 1.91020 0.00071 -0.00067 0.00168 0.00100 1.91119 A5 2.27418 0.00076 0.00244 -0.00167 0.00077 2.27495 A6 1.95686 -0.00011 0.00163 -0.00221 -0.00058 1.95628 A7 1.79770 -0.00218 -0.00325 -0.00110 -0.00436 1.79334 A8 1.79708 -0.00207 -0.00343 -0.00160 -0.00503 1.79205 A9 1.87573 0.00046 -0.00000 -0.00139 -0.00140 1.87433 A10 1.90822 -0.00082 -0.00230 -0.00090 -0.00320 1.90502 A11 1.92974 -0.00005 0.00081 0.00022 0.00103 1.93077 A12 1.91796 -0.00020 0.00072 -0.00133 -0.00062 1.91734 A13 1.90819 -0.00023 -0.00232 0.00452 0.00220 1.91040 A14 1.92343 0.00082 0.00302 -0.00114 0.00188 1.92530 A15 1.94398 0.00039 -0.00297 0.00321 0.00026 1.94424 A16 1.97555 -0.00065 -0.00335 0.00007 -0.00326 1.97229 A17 1.85305 -0.00003 0.00086 -0.00009 0.00076 1.85381 A18 1.92042 0.00003 -0.00113 0.00026 -0.00084 1.91959 A19 1.89601 0.00006 0.00515 -0.00279 0.00236 1.89837 A20 1.87059 0.00022 0.00209 -0.00102 0.00107 1.87166 A21 1.94891 -0.00175 -0.00135 -0.00157 -0.00291 1.94600 A22 1.89082 0.00042 0.00092 -0.00079 0.00014 1.89096 A23 1.87587 0.00086 0.00264 -0.00057 0.00207 1.87794 A24 1.89815 0.00010 -0.00452 0.00327 -0.00125 1.89690 A25 1.94449 0.00061 0.00032 0.00123 0.00156 1.94605 A26 1.90449 -0.00020 0.00216 -0.00172 0.00044 1.90493 A27 2.14858 0.00018 0.00166 -0.00144 0.00023 2.14882 A28 2.10620 -0.00030 -0.00188 0.00153 -0.00034 2.10586 A29 2.02840 0.00012 0.00019 -0.00009 0.00010 2.02850 A30 1.92833 -0.00022 -0.00568 0.00512 -0.00055 1.92778 A31 1.93112 0.00000 0.00019 -0.00005 0.00015 1.93127 A32 1.91890 0.00008 0.00147 -0.00122 0.00025 1.91916 A33 1.89903 0.00009 0.00138 -0.00131 0.00008 1.89911 A34 1.89603 0.00002 0.00111 -0.00140 -0.00029 1.89574 A35 1.88957 0.00003 0.00167 -0.00131 0.00037 1.88995 A36 1.98025 0.00059 0.00073 0.00042 0.00116 1.98141 A37 2.10861 -0.00024 0.00121 -0.00174 -0.00052 2.10809 A38 2.19371 -0.00035 -0.00173 0.00119 -0.00053 2.19318 A39 2.08312 0.00005 -0.00013 0.00031 0.00018 2.08330 A40 2.04113 0.00009 0.00012 -0.00010 0.00003 2.04116 A41 2.15893 -0.00014 0.00000 -0.00021 -0.00021 2.15872 A42 2.13497 -0.00004 -0.00054 0.00047 -0.00007 2.13490 A43 2.05726 -0.00014 -0.00402 0.00392 -0.00009 2.05716 A44 2.09093 0.00019 0.00456 -0.00440 0.00016 2.09110 A45 2.00058 -0.00002 -0.00086 0.00085 -0.00002 2.00056 A46 2.08004 -0.00076 -0.00354 0.00204 -0.00150 2.07854 A47 2.20257 0.00078 0.00439 -0.00289 0.00150 2.20407 A48 2.04837 0.00005 0.00089 -0.00075 0.00014 2.04851 A49 2.11019 0.00001 0.00071 -0.00069 0.00002 2.11020 A50 2.12463 -0.00007 -0.00160 0.00144 -0.00016 2.12447 A51 2.06596 0.00014 0.00157 -0.00133 0.00024 2.06619 A52 2.12112 -0.00004 0.00106 -0.00116 -0.00011 2.12101 A53 2.09611 -0.00010 -0.00262 0.00249 -0.00013 2.09598 A54 1.92377 0.00098 0.00277 -0.00026 0.00251 1.92628 A55 2.14429 -0.00015 -0.00027 0.00008 -0.00020 2.14410 A56 2.21507 -0.00084 -0.00247 0.00015 -0.00232 2.21275 A57 1.92256 0.00010 0.00084 -0.00048 0.00036 1.92292 A58 2.10650 -0.00012 0.00086 -0.00134 -0.00048 2.10603 A59 2.25410 0.00002 -0.00170 0.00182 0.00012 2.25423 A60 2.06922 -0.00002 0.00062 -0.00069 -0.00007 2.06915 A61 2.08423 0.00015 0.00149 -0.00122 0.00027 2.08450 A62 2.12974 -0.00013 -0.00212 0.00191 -0.00020 2.12954 A63 2.12193 0.00087 0.00351 -0.00174 0.00178 2.12371 A64 2.08821 -0.00064 -0.00333 0.00212 -0.00122 2.08700 A65 2.07304 -0.00024 -0.00018 -0.00038 -0.00056 2.07248 A66 1.99598 0.00255 0.00459 0.00130 0.00588 2.00186 A67 2.12527 -0.00115 -0.00145 -0.00109 -0.00254 2.12273 A68 2.16192 -0.00141 -0.00314 -0.00019 -0.00334 2.15859 A69 2.10923 0.00018 0.00031 0.00008 0.00038 2.10961 A70 2.10182 -0.00014 -0.00135 0.00104 -0.00030 2.10151 A71 2.07212 -0.00004 0.00103 -0.00111 -0.00008 2.07203 A72 2.11092 -0.00004 -0.00150 0.00143 -0.00007 2.11085 A73 2.07559 -0.00026 -0.00339 0.00266 -0.00073 2.07486 A74 2.09667 0.00030 0.00489 -0.00409 0.00080 2.09747 A75 2.09000 0.00027 0.00163 -0.00110 0.00054 2.09053 A76 2.09739 0.00017 0.00233 -0.00173 0.00060 2.09799 A77 2.09579 -0.00043 -0.00397 0.00283 -0.00114 2.09465 A78 2.08831 0.00050 0.00324 -0.00221 0.00103 2.08934 A79 2.09978 -0.00006 0.00056 -0.00054 0.00002 2.09980 A80 2.09509 -0.00044 -0.00380 0.00275 -0.00105 2.09405 A81 2.09486 -0.00067 -0.00350 0.00218 -0.00132 2.09354 A82 2.09384 0.00026 0.00090 -0.00034 0.00056 2.09440 A83 2.09448 0.00041 0.00260 -0.00184 0.00076 2.09524 A84 3.14084 0.00008 0.00035 0.00100 0.00135 3.14219 A85 3.14134 -0.00000 -0.00023 0.00040 0.00016 3.14150 D1 0.00694 0.00001 -0.00052 0.00072 0.00020 0.00714 D2 3.11288 0.00009 0.00681 -0.00320 0.00359 3.11647 D3 -0.00343 -0.00005 -0.00038 -0.00125 -0.00163 -0.00506 D4 3.13185 -0.00003 -0.00011 -0.00088 -0.00099 3.13087 D5 -2.79440 -0.00006 0.00756 -0.00692 0.00064 -2.79376 D6 -0.71332 -0.00049 0.00715 -0.00982 -0.00267 -0.71599 D7 1.40733 -0.00003 0.00992 -0.01168 -0.00177 1.40556 D8 3.10688 0.00011 -0.00051 0.00227 0.00176 3.10865 D9 -0.00356 0.00023 0.00229 0.00330 0.00559 0.00203 D10 -1.00120 0.00048 -0.00005 0.00931 0.00926 -0.99194 D11 1.08873 -0.00019 -0.00586 0.01189 0.00603 1.09476 D12 -3.13876 0.00025 -0.00138 0.00914 0.00776 -3.13101 D13 2.10187 0.00032 -0.00361 0.00812 0.00451 2.10638 D14 -2.09138 -0.00036 -0.00942 0.01070 0.00129 -2.09010 D15 -0.03569 0.00009 -0.00494 0.00795 0.00301 -0.03268 D16 -0.00207 -0.00019 -0.00197 -0.00318 -0.00516 -0.00722 D17 -3.13420 -0.00017 -0.00447 0.00074 -0.00373 -3.13793 D18 -3.10836 -0.00001 0.00132 -0.00207 -0.00075 -3.10911 D19 0.04269 0.00001 -0.00118 0.00185 0.00068 0.04336 D20 -0.00836 0.00004 0.00125 0.00005 0.00130 -0.00706 D21 -3.11226 -0.00006 -0.00654 0.00426 -0.00229 -3.11454 D22 0.00574 -0.00008 -0.00159 -0.00106 -0.00266 0.00308 D23 -3.13301 -0.00002 0.00003 -0.00047 -0.00043 -3.13344 D24 0.00817 -0.00018 -0.00194 -0.00243 -0.00437 0.00380 D25 -3.13925 -0.00009 -0.00199 0.00002 -0.00197 -3.14122 D26 0.00658 0.00007 0.00070 0.00156 0.00226 0.00884 D27 3.13824 0.00005 0.00334 -0.00257 0.00078 3.13902 D28 -0.00940 0.00007 0.00082 0.00061 0.00143 -0.00797 D29 3.13815 -0.00002 0.00086 -0.00189 -0.00102 3.13713 D30 -0.95367 0.00000 0.02783 0.00324 0.03107 -0.92260 D31 1.22112 -0.00015 0.02148 0.00618 0.02765 1.24878 D32 -3.01467 -0.00026 0.02273 0.00492 0.02765 -2.98703 D33 -3.02851 0.00083 0.03019 0.00587 0.03607 -2.99244 D34 -0.85372 0.00067 0.02384 0.00882 0.03265 -0.82106 D35 1.19367 0.00057 0.02510 0.00755 0.03265 1.22632 D36 1.14153 0.00008 0.02748 0.00525 0.03274 1.17426 D37 -2.96687 -0.00007 0.02113 0.00819 0.02932 -2.93754 D38 -0.91948 -0.00018 0.02239 0.00693 0.02932 -0.89016 D39 1.17229 -0.00052 -0.01680 -0.00880 -0.02560 1.14668 D40 -0.91332 -0.00002 -0.01420 -0.00898 -0.02319 -0.93650 D41 -3.01314 -0.00021 -0.01414 -0.00975 -0.02389 -3.03703 D42 -3.05613 -0.00057 -0.01775 -0.01180 -0.02955 -3.08568 D43 1.14145 -0.00007 -0.01515 -0.01198 -0.02713 1.11432 D44 -0.95837 -0.00026 -0.01509 -0.01275 -0.02783 -0.98621 D45 -0.95217 -0.00046 -0.01824 -0.00776 -0.02601 -0.97817 D46 -3.03777 0.00004 -0.01564 -0.00795 -0.02359 -3.06136 D47 1.14559 -0.00015 -0.01558 -0.00872 -0.02429 1.12130 D48 -3.08135 -0.00001 -0.01742 0.01270 -0.00472 -3.08608 D49 0.05881 0.00017 -0.00961 0.00773 -0.00188 0.05693 D50 1.14011 -0.00040 -0.01648 0.01149 -0.00498 1.13512 D51 -2.00292 -0.00022 -0.00867 0.00652 -0.00214 -2.00506 D52 -0.96972 -0.00052 -0.01778 0.01097 -0.00682 -0.97654 D53 2.17044 -0.00034 -0.00997 0.00600 -0.00398 2.16647 D54 1.13315 -0.00027 -0.00463 -0.00216 -0.00680 1.12635 D55 -0.97110 -0.00024 -0.00277 -0.00386 -0.00663 -0.97773 D56 -3.05744 -0.00034 -0.00592 -0.00143 -0.00735 -3.06478 D57 -1.07228 0.00027 0.00272 -0.00483 -0.00211 -1.07439 D58 3.10665 0.00029 0.00458 -0.00652 -0.00194 3.10471 D59 1.02031 0.00020 0.00144 -0.00410 -0.00266 1.01766 D60 -3.11507 -0.00005 -0.00218 -0.00213 -0.00430 -3.11937 D61 1.06386 -0.00002 -0.00031 -0.00382 -0.00413 1.05973 D62 -1.02248 -0.00012 -0.00346 -0.00139 -0.00485 -1.02732 D63 1.94206 -0.00021 -0.00037 -0.00395 -0.00433 1.93773 D64 -1.23980 -0.00009 0.00794 -0.00841 -0.00046 -1.24026 D65 -2.15360 -0.00016 -0.00762 0.00055 -0.00708 -2.16068 D66 0.94772 -0.00004 0.00069 -0.00391 -0.00321 0.94451 D67 -0.09503 0.00005 -0.00086 -0.00323 -0.00410 -0.09913 D68 3.00630 0.00017 0.00745 -0.00768 -0.00024 3.00606 D69 0.00010 -0.00016 0.00079 -0.00102 -0.00024 -0.00014 D70 3.13880 0.00009 0.00455 -0.00307 0.00147 3.14027 D71 -3.14012 -0.00033 -0.00671 0.00374 -0.00297 3.14010 D72 -0.00142 -0.00009 -0.00295 0.00169 -0.00125 -0.00268 D73 -3.13994 -0.00005 -0.00421 0.00327 -0.00095 -3.14089 D74 0.00959 -0.00009 -0.00463 0.00427 -0.00037 0.00922 D75 0.00032 0.00012 0.00307 -0.00137 0.00170 0.00202 D76 -3.13334 0.00008 0.00265 -0.00036 0.00229 -3.13105 D77 3.14013 0.00024 0.00444 -0.00277 0.00167 -3.14139 D78 -0.00019 0.00019 0.00342 -0.00220 0.00122 0.00103 D79 0.00137 -0.00000 0.00076 -0.00077 -0.00001 0.00136 D80 -3.13895 -0.00005 -0.00026 -0.00020 -0.00045 -3.13941 D81 0.00076 -0.00006 -0.00106 0.00017 -0.00089 -0.00013 D82 -3.13978 -0.00004 -0.00151 0.00121 -0.00030 -3.14008 D83 3.13427 -0.00002 -0.00067 -0.00082 -0.00149 3.13278 D84 -0.00627 -0.00000 -0.00112 0.00022 -0.00090 -0.00716 D85 -0.00041 0.00009 0.00118 0.00157 0.00275 0.00234 D86 -3.13501 0.00007 0.00087 0.00117 0.00204 -3.13297 D87 3.13811 0.00002 -0.00061 0.00093 0.00033 3.13844 D88 0.00351 -0.00000 -0.00092 0.00054 -0.00038 0.00313 D89 -3.03042 -0.00007 0.00192 -0.00475 -0.00283 -3.03324 D90 0.11160 -0.00007 0.00232 -0.00543 -0.00310 0.10849 D91 0.11438 0.00001 0.00377 -0.00409 -0.00032 0.11406 D92 -3.02679 -0.00000 0.00417 -0.00477 -0.00059 -3.02739 D93 -3.14084 -0.00003 -0.00052 -0.00016 -0.00068 -3.14152 D94 -0.00019 0.00006 0.00147 -0.00055 0.00092 0.00073 D95 -0.00053 0.00002 0.00050 -0.00073 -0.00023 -0.00076 D96 3.14012 0.00012 0.00250 -0.00113 0.00137 3.14149 D97 3.13982 0.00006 0.00069 0.00044 0.00112 3.14094 D98 -0.00083 -0.00004 -0.00133 0.00084 -0.00049 -0.00131 D99 -0.00282 0.00004 0.00113 -0.00059 0.00054 -0.00228 D100 3.13972 -0.00005 -0.00088 -0.00019 -0.00107 3.13865 D101 -3.13613 -0.00001 0.00079 -0.00099 -0.00020 -3.13633 D102 0.01277 0.00001 0.00209 -0.00198 0.00010 0.01288 D103 0.00505 0.00000 0.00039 -0.00031 0.00008 0.00512 D104 -3.12923 0.00002 0.00168 -0.00131 0.00037 -3.12886 D105 3.13757 -0.00000 -0.00110 0.00116 0.00006 3.13762 D106 -0.00190 -0.00000 -0.00128 0.00125 -0.00003 -0.00193 D107 -0.00362 -0.00001 -0.00071 0.00050 -0.00021 -0.00383 D108 3.14010 -0.00001 -0.00089 0.00059 -0.00030 3.13980 D109 -0.00304 0.00000 0.00022 -0.00013 0.00009 -0.00295 D110 -3.14086 0.00001 0.00055 -0.00030 0.00024 -3.14062 D111 3.13136 -0.00001 -0.00106 0.00086 -0.00020 3.13116 D112 -0.00646 -0.00000 -0.00074 0.00069 -0.00005 -0.00651 D113 0.00021 0.00001 0.00042 -0.00025 0.00018 0.00038 D114 -3.13950 -0.00001 0.00002 -0.00017 -0.00015 -3.13965 D115 3.13965 0.00001 0.00059 -0.00033 0.00026 3.13991 D116 -0.00005 -0.00000 0.00018 -0.00025 -0.00006 -0.00012 D117 -0.00046 -0.00001 -0.00051 0.00039 -0.00013 -0.00059 D118 -3.14096 0.00001 -0.00008 0.00037 0.00029 -3.14066 D119 3.13736 -0.00001 -0.00083 0.00055 -0.00028 3.13708 D120 -0.00314 0.00000 -0.00039 0.00054 0.00015 -0.00299 D121 0.00187 -0.00000 0.00019 -0.00020 -0.00000 0.00186 D122 -3.14082 -0.00002 -0.00024 -0.00018 -0.00043 -3.14125 D123 3.14158 0.00001 0.00060 -0.00028 0.00032 -3.14129 D124 -0.00111 -0.00000 0.00017 -0.00027 -0.00010 -0.00121 Item Value Threshold Converged? Maximum Force 0.002554 0.000002 NO RMS Force 0.000508 0.000001 NO Maximum Displacement 0.210453 0.000006 NO RMS Displacement 0.045317 0.000004 NO Predicted change in Energy=-1.221586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755147 -1.715909 2.569356 2 9 0 -3.577335 -1.105324 1.749921 3 9 0 -7.019515 -1.115918 -1.418763 4 8 0 -0.879082 0.272390 -1.265188 5 7 0 -2.116757 2.042614 0.708270 6 7 0 1.547543 -1.017612 0.234413 7 7 0 -1.788577 2.737171 -0.403805 8 7 0 -3.468085 3.765212 0.694045 9 7 0 8.650143 0.971399 -1.656679 10 6 0 -1.563762 -0.219006 -0.139452 11 6 0 -0.888339 -1.568429 0.265689 12 6 0 -1.436147 0.800730 1.017380 13 6 0 -3.042557 -0.466494 -0.471186 14 6 0 -0.806624 -2.531211 -0.922548 15 6 0 0.477146 -1.383926 0.873479 16 6 0 -3.975445 -0.893756 0.475401 17 6 0 -3.524466 -0.270034 -1.768228 18 6 0 2.651699 -0.970358 1.057442 19 6 0 -5.312122 -1.119139 0.189528 20 6 0 -4.857399 -0.482983 -2.106973 21 6 0 -3.120207 2.665271 1.345542 22 6 0 2.406963 -1.316952 2.363929 23 6 0 -5.730050 -0.904978 -1.115686 24 6 0 3.946761 -0.562861 0.493387 25 6 0 -2.628966 3.759104 -0.368605 26 6 0 5.129675 -0.618303 1.247532 27 6 0 4.012005 -0.105189 -0.832000 28 6 0 6.339860 -0.224360 0.701260 29 6 0 5.216767 0.290379 -1.390679 30 6 0 6.390061 0.233780 -0.624537 31 6 0 7.635647 0.640115 -1.192978 32 1 0 -1.528054 -2.011516 1.034283 33 1 0 -0.377161 1.019197 1.176294 34 1 0 -1.863391 0.412048 1.941303 35 1 0 -0.155299 -2.125250 -1.698143 36 1 0 -1.798183 -2.702212 -1.348997 37 1 0 -0.403078 -3.493198 -0.596246 38 1 0 -1.069907 1.228986 -1.323680 39 1 0 -2.820451 0.052158 -2.526954 40 1 0 -5.998217 -1.448874 0.960585 41 1 0 -5.217171 -0.327851 -3.117961 42 1 0 -3.549875 2.294747 2.265732 43 1 0 3.091041 -1.353718 3.199895 44 1 0 -2.627669 4.521059 -1.136122 45 1 0 5.112255 -0.978726 2.270455 46 1 0 3.100307 -0.063072 -1.416815 47 1 0 7.247395 -0.272523 1.293430 48 1 0 5.255073 0.644137 -2.415550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451369 0.000000 3 F 8.758450 4.678597 0.000000 4 O 4.618199 4.274288 6.297293 0.000000 5 N 5.083106 3.623236 6.207869 2.925759 0.000000 6 N 2.562707 5.344982 8.725660 3.130722 4.797564 7 N 5.927912 4.754257 6.575649 2.764834 1.351600 8 N 7.169042 4.984870 6.395470 4.768787 2.189437 9 N 9.349437 12.861918 15.809861 9.562846 11.075496 10 C 3.867260 2.899959 5.675062 1.406250 2.477774 11 C 2.833669 3.106141 6.374438 2.394218 3.839859 12 C 3.680200 2.958774 6.386104 2.408232 1.449501 13 C 5.022797 2.372216 4.139547 2.420126 2.922986 14 C 3.911169 4.105129 6.391345 2.825390 5.029502 15 C 1.750285 4.157473 7.843859 3.025992 4.300790 16 C 5.238233 1.351907 3.592155 3.738584 3.482990 17 C 6.262610 3.616335 3.612896 2.746876 3.669200 18 C 2.537448 6.268860 9.984246 4.405162 5.651380 19 C 6.544576 2.333346 2.345591 4.868716 4.525057 20 C 7.408699 4.111143 2.355629 4.135963 4.670691 21 C 5.975854 3.819670 6.094537 4.190994 1.341913 22 C 1.711684 6.019436 10.159117 5.147290 5.872983 23 C 7.502994 3.589711 1.341295 4.994039 5.007095 24 C 3.978136 7.647559 11.145465 5.203748 6.603099 25 C 7.075282 5.389826 6.644215 4.002891 2.090062 26 C 4.699836 8.735080 12.448276 6.573604 7.738350 27 C 4.977024 8.078655 11.093255 4.924729 6.674370 28 C 6.074828 10.011321 13.555895 7.498454 8.755204 29 C 6.293896 9.441800 12.316861 6.097168 7.826652 30 C 6.764207 10.333452 13.500711 7.297422 8.798534 31 C 8.188241 11.723403 14.761721 8.522972 10.034496 32 H 2.767099 2.352207 6.080763 3.305292 4.109602 33 H 3.271628 3.883780 7.444051 2.602014 2.071864 34 H 3.432113 2.297096 6.341162 3.357075 2.059930 35 H 4.382696 4.963842 6.943649 2.541651 5.197041 36 H 4.779726 3.913914 5.457426 3.114486 5.181430 37 H 3.810679 4.613280 7.078506 3.854052 5.940007 38 H 5.211426 4.602523 6.395737 0.977196 2.426254 39 H 6.471734 4.494919 4.497180 2.325827 3.863131 40 H 6.947472 2.569386 2.610595 5.841434 5.226843 41 H 8.363066 5.195171 2.599379 4.755215 5.465503 42 H 5.891584 3.439084 6.102995 4.867284 2.131451 43 H 2.446459 6.828716 11.118088 6.192178 6.698091 44 H 8.004610 6.394318 7.151483 4.596238 3.131374 45 H 4.429128 8.706088 12.681049 7.068393 7.989213 46 H 4.911334 7.463605 10.174443 3.996381 6.013954 47 H 6.772048 10.866311 14.546891 8.537159 9.663830 48 H 7.118177 9.920847 12.440133 6.252151 8.127599 6 7 8 9 10 6 N 0.000000 7 N 5.063143 0.000000 8 N 6.945732 2.254526 0.000000 9 N 7.614415 10.660887 12.656333 0.000000 10 C 3.233848 2.976476 4.493902 10.394369 0.000000 11 C 2.497579 4.449364 5.940227 10.056285 1.562459 12 C 3.580757 2.427710 3.608527 10.436138 1.547387 13 C 4.676604 3.440999 4.409781 11.840277 1.535621 14 C 3.028472 5.384159 7.024363 10.111265 2.555932 15 C 1.299362 4.873232 6.489272 8.873959 2.558979 16 C 5.529631 4.328860 4.691609 12.939477 2.578671 17 C 5.504064 3.730716 4.727491 12.238248 2.549485 18 C 1.377959 5.966327 7.746576 6.864270 4.446032 19 C 6.860564 5.257238 5.245178 14.238107 3.868936 20 C 6.840409 4.763176 5.274756 13.593075 3.845629 21 C 6.048647 2.199687 1.324892 12.264733 3.598164 22 C 2.315825 6.457462 7.945633 7.770402 4.820691 23 C 7.402622 5.413616 5.495661 14.512182 4.333767 24 C 2.455628 6.677519 8.587922 5.394307 5.557390 25 C 6.373687 1.323571 1.354025 11.689686 4.124625 26 C 3.743999 7.864371 9.666594 4.832731 6.847282 27 C 2.836075 6.473725 8.559239 4.832335 5.619765 28 C 4.879908 8.721429 10.588320 3.511000 7.948212 29 C 4.220778 7.485690 9.583694 3.510358 6.913800 30 C 5.074816 8.556039 10.554274 2.591789 7.981455 31 C 6.469197 9.686920 11.688453 1.163602 9.299308 32 H 3.329705 4.968501 6.103284 10.942337 2.142900 33 H 2.956386 2.727681 4.162568 9.461514 2.161564 34 H 4.073313 3.303230 3.921020 11.126219 2.194892 35 H 2.803803 5.290184 7.169006 9.334173 2.836733 36 H 4.066811 5.520903 6.984995 11.079604 2.772050 37 H 3.259362 6.385464 7.983961 10.149776 3.503739 38 H 3.784958 1.907165 4.031738 9.729164 1.934676 39 H 5.277209 3.575168 4.957926 11.540231 2.711635 40 H 7.592879 6.091437 5.801664 15.075883 4.731495 41 H 7.581263 5.340062 5.860363 14.004492 4.714951 42 H 6.409497 3.228674 2.153870 12.883206 4.006058 43 H 3.359975 7.316604 8.689353 7.739257 5.840034 44 H 7.070194 2.103003 2.151074 11.834700 4.959180 45 H 4.105380 8.281367 9.930370 5.634005 7.138209 46 H 2.459426 5.724398 7.890200 5.650518 4.838338 47 H 5.845082 9.674071 11.466651 3.495452 8.927066 48 H 4.850721 7.618459 9.772624 3.494208 7.240315 11 12 13 14 15 11 C 0.000000 12 C 2.545201 0.000000 13 C 2.529407 2.530264 0.000000 14 C 1.531513 3.906590 3.076716 0.000000 15 C 1.505987 2.907597 3.877900 2.487979 0.000000 16 C 3.166921 3.100493 1.396016 3.831050 4.497143 17 C 3.573767 3.642420 1.397552 3.635211 4.922628 18 C 3.676470 4.455204 5.917359 4.279793 2.221163 19 C 4.447193 4.403909 2.452227 4.850791 5.835540 20 C 4.749858 4.807750 2.443301 4.691148 6.176743 21 C 4.906275 2.533823 3.621393 6.123751 5.436891 22 C 3.914699 4.589909 6.201486 4.754209 2.439287 23 C 5.078437 5.088910 2.798261 5.188646 6.535705 24 C 4.943804 5.577602 7.056221 5.336098 3.585644 25 C 5.640454 3.477895 4.247030 6.572355 6.135264 26 C 6.171163 6.721358 8.352390 6.603644 4.729918 27 C 5.230618 5.824368 7.073017 5.395643 4.127839 28 C 7.364992 7.849652 9.458489 7.683135 5.978769 29 C 6.593257 7.093693 8.344744 6.667965 5.513050 30 C 7.550865 8.016661 9.459819 7.715326 6.310593 31 C 8.925453 9.338572 10.759628 9.022327 7.720824 32 H 1.093754 2.813798 2.635764 2.149356 2.107262 33 H 2.790396 1.092901 3.467824 4.146682 2.568372 34 H 2.771408 1.089608 2.825310 4.240422 3.137497 35 H 2.168878 4.192374 3.548683 1.091135 2.750053 36 H 2.172669 4.242807 2.705079 1.092836 3.443022 37 H 2.164058 4.702004 4.017889 1.093043 2.717336 38 H 3.222513 2.407924 2.737288 3.790686 3.748091 39 H 3.762740 3.878010 2.131786 3.647384 4.949690 40 H 5.158297 5.086887 3.427968 5.627635 6.476274 41 H 5.632665 5.715845 3.428350 5.396995 7.033643 42 H 5.099811 2.873728 3.920783 6.401595 5.629200 43 H 4.948851 5.468130 7.203126 5.794206 3.499367 44 H 6.486309 4.460734 5.048758 7.286722 6.967583 45 H 6.354051 6.900597 8.618581 6.902073 4.857980 46 H 4.583254 5.220237 6.228301 4.647593 3.724389 47 H 8.302156 8.753970 10.441964 8.653292 6.873707 48 H 7.058754 7.522098 8.594459 7.004003 6.144863 16 17 18 19 20 16 C 0.000000 17 C 2.371979 0.000000 18 C 6.653096 6.827875 0.000000 19 C 1.385362 2.783793 8.012357 0.000000 20 C 2.759571 1.391691 8.163186 2.425981 0.000000 21 C 3.762347 4.298256 6.827569 4.523563 4.984897 22 C 6.669390 7.304287 1.373657 8.021934 8.570613 23 C 2.368612 2.386119 8.659127 1.387124 1.386452 24 C 7.929134 7.811522 1.470169 9.280554 9.180494 25 C 4.916753 4.358304 7.230965 5.595364 5.097366 26 C 9.141952 9.171165 2.510068 10.507205 10.536255 27 C 8.132066 7.596189 2.483735 9.434562 8.968534 28 C 10.339470 10.168844 3.779671 11.697487 11.546933 29 C 9.454163 8.767312 3.763287 10.739707 10.129165 30 C 10.484508 9.992982 4.272511 11.808225 11.367353 31 C 11.830203 11.211931 5.700680 13.139674 12.576681 32 H 2.747993 3.856487 4.307538 3.978583 4.825810 33 H 4.135007 4.498650 3.625803 5.468092 5.754034 34 H 2.883533 4.121290 4.803988 4.160168 5.114069 35 H 4.564470 3.846820 4.099545 5.582865 4.997391 36 H 3.367404 3.011859 5.347123 4.149813 3.854647 37 H 4.546135 4.637391 4.293142 5.509294 5.584323 38 H 4.023043 2.910247 4.935303 5.079358 4.229595 39 H 3.353044 1.084024 6.621017 3.867769 2.147537 40 H 2.152943 3.867238 8.663683 1.083504 3.412378 41 H 3.843746 2.165727 8.931178 3.402152 1.084251 42 H 3.681432 4.780333 7.111989 4.367008 5.342841 43 H 7.587467 8.343953 2.220380 8.929193 9.596807 44 H 5.808075 4.915117 7.927112 6.385568 5.563693 45 H 9.263678 9.560657 2.743320 10.630975 10.899616 46 H 7.371349 6.637314 2.673269 8.629286 7.998607 47 H 11.269749 11.198515 4.654362 12.636330 12.575097 48 H 9.794140 8.850708 4.630964 11.025480 10.179769 21 22 23 24 25 21 C 0.000000 22 C 6.888020 0.000000 23 C 5.061186 8.859369 0.000000 24 C 7.815947 2.537432 9.815641 0.000000 25 C 2.091911 7.654651 5.650532 7.915971 0.000000 26 C 8.879866 3.024503 11.117581 1.403957 9.053735 27 C 7.955224 3.776042 9.778945 1.403699 7.697402 28 C 9.912514 4.407484 12.224863 2.425844 9.871801 29 C 9.090223 4.957378 11.015321 2.427064 8.638995 30 C 10.011920 5.215436 12.183393 2.802518 9.686912 31 C 11.235378 6.619731 13.454929 4.230705 10.759645 32 H 4.950169 4.211262 4.848048 5.689003 6.039881 33 H 3.203514 3.823535 6.132621 4.654629 3.868389 34 H 2.647929 4.626443 5.102038 6.066694 4.138184 35 H 6.403420 4.870212 5.736389 4.906196 6.520148 36 H 6.149647 5.778237 4.329441 6.401217 6.587866 37 H 7.005718 4.625474 5.945194 5.356797 7.589618 38 H 3.659425 5.671763 5.129716 5.628446 3.121591 39 H 4.681286 7.288420 3.372469 7.436119 4.293785 40 H 5.035606 8.522548 2.163017 9.995292 6.343630 41 H 5.768787 9.442291 2.145979 9.852650 5.564258 42 H 1.081042 6.966916 5.140564 8.216244 3.151531 43 H 7.626958 1.080811 9.830424 2.946675 8.461302 44 H 3.137707 8.466419 6.250365 8.469041 1.081508 45 H 9.050282 2.727956 11.359004 2.165477 9.451888 46 H 7.332752 4.043139 8.875510 2.148289 6.966516 47 H 10.775923 5.066220 13.214307 3.408600 10.796244 48 H 9.400857 5.899239 11.169706 3.410343 8.720728 26 27 28 29 30 26 C 0.000000 27 C 2.415973 0.000000 28 C 1.384974 2.789982 0.000000 29 C 2.791675 1.385658 2.429507 0.000000 30 C 2.412314 2.411035 1.403620 1.402425 0.000000 31 C 3.717472 3.717064 2.452452 2.452015 1.428187 32 H 6.805283 6.148930 8.075203 7.528065 8.395807 33 H 5.745584 4.956034 6.847662 6.197787 7.046642 34 H 7.102529 6.517594 8.320821 7.825954 8.644928 35 H 6.235291 4.711399 7.180364 5.898211 7.039843 36 H 7.686343 6.385147 8.750489 7.626721 8.728816 37 H 6.501992 5.570201 7.605001 6.821234 7.748413 38 H 6.961210 5.277083 7.817753 6.356709 7.558463 39 H 8.826142 7.041313 9.716437 8.120637 9.406684 40 H 11.162534 10.257845 12.401404 11.590052 12.602117 41 H 11.233839 9.510673 12.172187 10.593997 11.885303 42 H 9.211796 8.516904 10.324744 9.707772 10.554788 43 H 2.916948 4.320089 4.251289 5.319317 5.294333 44 H 9.605792 8.098144 10.310749 8.916200 9.998096 45 H 1.084702 3.405707 2.130365 3.876268 3.388796 46 H 3.394903 1.083963 3.873882 2.145930 3.396808 47 H 2.146254 3.874687 1.084714 3.412440 2.161009 48 H 3.876551 2.148101 3.412558 1.084883 2.159703 31 32 33 34 35 31 C 0.000000 32 H 9.796185 0.000000 33 H 8.364344 3.244987 0.000000 34 H 10.005372 2.609368 1.778412 0.000000 35 H 8.282589 3.059991 4.266047 4.754055 0.000000 36 H 10.009627 2.496008 4.716491 4.530888 1.775910 37 H 9.058778 2.473778 4.848121 4.880843 1.773938 38 H 8.726427 4.033701 2.602649 3.457907 3.496803 39 H 10.557233 4.314099 4.540802 4.583755 3.539925 40 H 13.960084 4.506035 6.142814 4.639140 6.454921 41 H 13.032170 5.803917 6.609150 6.114855 5.555994 42 H 11.824397 4.914075 3.588873 2.548339 6.838993 43 H 6.627681 5.143793 4.664130 5.408177 5.926615 44 H 10.972721 6.970965 4.761837 5.190244 7.113501 45 H 4.580777 6.832897 5.943280 7.120550 6.694133 46 H 4.594984 5.588026 4.470828 6.011738 3.864026 47 H 2.676915 8.949846 7.734088 9.159411 8.196462 48 H 2.676159 8.060065 6.690596 8.349166 6.120156 36 37 38 39 40 36 H 0.000000 37 H 1.771614 0.000000 38 H 3.998167 4.824194 0.000000 39 H 3.165307 4.705410 2.428414 0.000000 40 H 4.954322 6.156993 6.056157 4.951184 0.000000 41 H 4.522864 6.289195 4.779433 2.497591 4.301310 42 H 6.411263 7.182866 4.491098 5.341451 4.659666 43 H 6.812883 5.585421 6.666827 8.349792 9.361526 44 H 7.273858 8.334782 3.646854 4.684299 7.169162 45 H 7.989055 6.705180 7.484045 9.327684 11.197293 46 H 5.564608 4.971198 4.366781 6.025037 9.505557 47 H 9.731819 8.513128 8.847673 10.773221 13.301910 48 H 7.879341 7.241690 6.445123 8.097960 11.933797 41 42 43 44 45 41 H 0.000000 42 H 6.216273 0.000000 43 H 10.487807 7.634508 0.000000 44 H 5.843384 4.168878 9.274572 0.000000 45 H 11.668578 9.260029 2.256055 10.087558 0.000000 46 H 8.493789 7.958980 4.793731 7.341849 4.299106 47 H 13.222286 11.140793 4.698816 11.242688 2.451963 48 H 10.540685 10.107721 6.340952 8.877223 4.961121 46 47 48 46 H 0.000000 47 H 4.958592 0.000000 48 H 2.478030 4.308844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744614 0.0624606 0.0594368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5623137644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.001980 -0.001925 0.004752 Rot= 1.000000 -0.000046 -0.000153 -0.000024 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2300 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2861 1683. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20973993 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 -0.000283664 0.000014256 -0.000086332 2 9 0.000169357 -0.000335209 0.000057418 3 9 0.000134208 0.000012650 0.000071787 4 8 0.000073198 -0.000718673 0.000209554 5 7 -0.000167572 -0.000448849 -0.000124276 6 7 0.000085602 -0.000043551 0.000262457 7 7 -0.000101100 0.000306353 0.000392788 8 7 0.000168987 -0.000132175 -0.000143344 9 7 -0.000340076 -0.000105115 0.000180371 10 6 0.000080822 0.000009462 -0.000085956 11 6 -0.000043120 0.000240329 -0.000371793 12 6 0.000213245 0.000141384 -0.000096225 13 6 0.000051419 0.000202119 -0.000230059 14 6 -0.000023567 0.000128388 0.000026224 15 6 0.000352500 -0.000193439 0.000052181 16 6 0.000021494 0.000046820 -0.000024159 17 6 0.000186497 -0.000165717 0.000176386 18 6 -0.000171827 0.000177018 -0.000257113 19 6 -0.000048030 0.000023259 -0.000138744 20 6 -0.000087921 -0.000084648 0.000130284 21 6 0.000397773 0.000632182 -0.000328439 22 6 0.000083331 -0.000084671 0.000062650 23 6 -0.000148136 0.000006226 -0.000124683 24 6 0.000095097 0.000036993 -0.000169765 25 6 -0.000524228 -0.000009502 0.000252205 26 6 -0.000149446 0.000128084 -0.000336152 27 6 -0.000158369 -0.000183129 0.000367602 28 6 -0.000285733 0.000048342 -0.000300442 29 6 0.000198879 -0.000098461 0.000433621 30 6 0.000008697 -0.000018426 0.000087515 31 6 0.000620119 0.000192973 -0.000313185 32 1 -0.000227607 -0.000161696 0.000257926 33 1 -0.000000726 0.000013532 -0.000065242 34 1 0.000004001 -0.000032460 -0.000010730 35 1 -0.000044266 0.000082515 0.000147175 36 1 -0.000138026 0.000047057 -0.000026591 37 1 0.000021561 -0.000046406 0.000020568 38 1 0.000024864 0.000302285 -0.000091992 39 1 0.000138568 0.000055401 0.000057080 40 1 0.000018044 0.000017658 -0.000047863 41 1 -0.000001984 0.000000686 0.000080723 42 1 -0.000088611 0.000014747 0.000030132 43 1 -0.000040268 0.000000810 -0.000080567 44 1 -0.000034470 0.000026738 0.000049032 45 1 -0.000033921 -0.000048190 0.000082683 46 1 -0.000166539 -0.000047201 0.000041709 47 1 0.000074363 0.000047226 -0.000113112 48 1 0.000086583 0.000002024 0.000036693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718673 RMS 0.000191654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678293 RMS 0.000166773 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-04 DEPred=-1.22D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.5227D-01 3.7697D-01 Trust test= 8.91D-01 RLast= 1.26D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00230 0.00351 0.00471 0.00704 0.00729 Eigenvalues --- 0.00981 0.01152 0.01250 0.01425 0.01675 Eigenvalues --- 0.01690 0.01693 0.01707 0.01781 0.01785 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 0.02314 0.02357 0.02482 Eigenvalues --- 0.02514 0.02558 0.02608 0.03767 0.04717 Eigenvalues --- 0.04832 0.05130 0.05508 0.05590 0.05672 Eigenvalues --- 0.05843 0.06435 0.07301 0.09279 0.12745 Eigenvalues --- 0.14731 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.16130 0.16976 Eigenvalues --- 0.17121 0.18522 0.18814 0.21885 0.22232 Eigenvalues --- 0.22539 0.23011 0.23303 0.23631 0.23915 Eigenvalues --- 0.24104 0.24172 0.24730 0.24886 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25033 Eigenvalues --- 0.25726 0.26293 0.27515 0.29115 0.29254 Eigenvalues --- 0.29363 0.31618 0.32363 0.33117 0.34334 Eigenvalues --- 0.34441 0.34447 0.34505 0.34748 0.34844 Eigenvalues --- 0.35322 0.35385 0.35402 0.35452 0.35486 Eigenvalues --- 0.35503 0.35600 0.35717 0.35830 0.35875 Eigenvalues --- 0.35943 0.39780 0.41018 0.41558 0.42295 Eigenvalues --- 0.42820 0.42907 0.44521 0.45345 0.45393 Eigenvalues --- 0.46449 0.46610 0.47178 0.47423 0.47539 Eigenvalues --- 0.47866 0.47988 0.48111 0.48951 0.51719 Eigenvalues --- 0.52760 0.53077 0.55048 0.56540 0.58816 Eigenvalues --- 0.61307 0.64600 1.25958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.47921473D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.17018 0.28427 0.29563 0.59027 Iteration 1 RMS(Cart)= 0.01413504 RMS(Int)= 0.00005510 Iteration 2 RMS(Cart)= 0.00011660 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30756 -0.00016 0.00424 -0.00438 -0.00015 3.30741 R2 3.23461 0.00017 0.00387 -0.00363 0.00024 3.23485 R3 2.55473 0.00016 0.00394 -0.00377 0.00016 2.55490 R4 2.53468 -0.00015 -0.00481 0.00466 -0.00015 2.53453 R5 2.65743 -0.00019 -0.00480 0.00445 -0.00035 2.65707 R6 1.84663 0.00029 -0.00047 0.00060 0.00013 1.84676 R7 2.55415 -0.00006 -0.00059 0.00030 -0.00029 2.55387 R8 2.73916 0.00048 -0.00235 0.00263 0.00028 2.73944 R9 2.53585 0.00011 0.00300 -0.00276 0.00023 2.53608 R10 2.45544 -0.00025 -0.00417 0.00395 -0.00023 2.45521 R11 2.60396 -0.00039 -0.00166 0.00123 -0.00043 2.60354 R12 2.50119 0.00019 0.00076 -0.00058 0.00018 2.50137 R13 2.50368 -0.00027 -0.00446 0.00401 -0.00045 2.50323 R14 2.55874 -0.00057 -0.00186 0.00142 -0.00044 2.55829 R15 2.19889 -0.00040 -0.00111 0.00097 -0.00014 2.19875 R16 2.95262 -0.00030 0.00234 -0.00309 -0.00075 2.95187 R17 2.92414 0.00027 0.00029 -0.00027 0.00002 2.92416 R18 2.90190 -0.00038 -0.00079 0.00037 -0.00042 2.90148 R19 2.89414 -0.00028 -0.00052 0.00018 -0.00034 2.89380 R20 2.84590 -0.00005 -0.00098 0.00077 -0.00021 2.84570 R21 2.06690 0.00038 0.00170 -0.00126 0.00043 2.06733 R22 2.06528 -0.00001 0.00026 -0.00021 0.00005 2.06533 R23 2.05906 -0.00000 0.00058 -0.00052 0.00006 2.05912 R24 2.63809 -0.00006 -0.00156 0.00151 -0.00005 2.63804 R25 2.64099 -0.00038 -0.00060 0.00024 -0.00035 2.64064 R26 2.06195 -0.00010 -0.00064 0.00058 -0.00006 2.06188 R27 2.06516 0.00013 0.00038 -0.00028 0.00010 2.06526 R28 2.06555 0.00006 0.00017 -0.00010 0.00007 2.06563 R29 2.61795 0.00006 -0.00072 0.00078 0.00006 2.61802 R30 2.62992 0.00007 -0.00090 0.00095 0.00004 2.62996 R31 2.04851 0.00007 0.00036 -0.00029 0.00006 2.04857 R32 2.59583 0.00009 -0.00053 0.00064 0.00012 2.59595 R33 2.77822 -0.00007 0.00021 -0.00032 -0.00011 2.77811 R34 2.62128 -0.00008 0.00079 -0.00088 -0.00009 2.62119 R35 2.04753 -0.00005 -0.00018 0.00011 -0.00007 2.04746 R36 2.62001 -0.00011 0.00040 -0.00051 -0.00011 2.61990 R37 2.04894 -0.00007 -0.00004 -0.00005 -0.00010 2.04884 R38 2.04287 0.00005 0.00051 -0.00048 0.00003 2.04290 R39 2.04244 -0.00009 -0.00030 0.00018 -0.00012 2.04232 R40 2.65309 -0.00024 -0.00212 0.00187 -0.00025 2.65284 R41 2.65261 -0.00052 -0.00115 0.00059 -0.00056 2.65205 R42 2.04375 -0.00001 -0.00014 0.00006 -0.00008 2.04367 R43 2.61722 0.00009 -0.00014 0.00025 0.00011 2.61734 R44 2.04979 0.00010 0.00104 -0.00093 0.00011 2.04990 R45 2.61851 0.00023 0.00003 0.00020 0.00023 2.61874 R46 2.04839 0.00011 0.00057 -0.00040 0.00016 2.04856 R47 2.65246 -0.00036 -0.00126 0.00087 -0.00039 2.65207 R48 2.04981 -0.00000 0.00035 -0.00035 -0.00001 2.04981 R49 2.65020 -0.00023 -0.00116 0.00092 -0.00024 2.64996 R50 2.05013 -0.00003 0.00035 -0.00041 -0.00005 2.05008 R51 2.69888 0.00032 0.00184 -0.00148 0.00036 2.69925 A1 1.56358 -0.00015 -0.00220 0.00190 -0.00030 1.56328 A2 1.87016 0.00020 0.00397 -0.00385 0.00011 1.87027 A3 2.09639 0.00068 -0.00025 0.00087 0.00061 2.09700 A4 1.91119 -0.00050 -0.00215 0.00168 -0.00047 1.91072 A5 2.27495 -0.00017 0.00242 -0.00254 -0.00011 2.27483 A6 1.95628 0.00009 0.00295 -0.00294 0.00000 1.95628 A7 1.79334 0.00017 0.00050 -0.00086 -0.00035 1.79299 A8 1.79205 -0.00008 0.00096 -0.00189 -0.00093 1.79112 A9 1.87433 -0.00003 0.00136 -0.00202 -0.00066 1.87367 A10 1.90502 -0.00004 0.00066 -0.00054 0.00013 1.90515 A11 1.93077 0.00008 0.00010 0.00018 0.00028 1.93105 A12 1.91734 0.00025 0.00171 -0.00129 0.00041 1.91775 A13 1.91040 -0.00044 -0.00566 0.00483 -0.00083 1.90956 A14 1.92530 0.00019 0.00184 -0.00119 0.00064 1.92595 A15 1.94424 -0.00031 -0.00449 0.00386 -0.00062 1.94362 A16 1.97229 0.00019 -0.00094 0.00077 -0.00015 1.97214 A17 1.85381 0.00004 0.00042 -0.00021 0.00019 1.85400 A18 1.91959 0.00009 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1.98170 A37 2.10809 -0.00001 0.00228 -0.00232 -0.00002 2.10807 A38 2.19318 -0.00013 -0.00181 0.00157 -0.00022 2.19296 A39 2.08330 -0.00002 -0.00038 0.00038 0.00000 2.08330 A40 2.04116 0.00012 0.00012 0.00000 0.00013 2.04129 A41 2.15872 -0.00010 0.00025 -0.00038 -0.00013 2.15859 A42 2.13490 -0.00004 -0.00067 0.00059 -0.00008 2.13481 A43 2.05716 -0.00012 -0.00548 0.00517 -0.00031 2.05685 A44 2.09110 0.00016 0.00616 -0.00576 0.00039 2.09149 A45 2.00056 -0.00005 -0.00119 0.00111 -0.00008 2.00049 A46 2.07854 -0.00024 -0.00322 0.00267 -0.00055 2.07799 A47 2.20407 0.00029 0.00441 -0.00378 0.00063 2.20470 A48 2.04851 0.00003 0.00108 -0.00099 0.00009 2.04861 A49 2.11020 0.00000 0.00097 -0.00095 0.00003 2.11023 A50 2.12447 -0.00003 -0.00206 0.00193 -0.00012 2.12435 A51 2.06619 0.00005 0.00192 -0.00180 0.00013 2.06632 A52 2.12101 0.00000 0.00160 -0.00157 0.00003 2.12104 A53 2.09598 -0.00005 -0.00352 0.00336 -0.00015 2.09582 A54 1.92628 0.00039 0.00104 -0.00015 0.00090 1.92718 A55 2.14410 -0.00012 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3.13999 D116 -0.00012 -0.00000 0.00033 -0.00034 -0.00001 -0.00013 D117 -0.00059 -0.00000 -0.00057 0.00051 -0.00006 -0.00065 D118 -3.14066 -0.00000 -0.00045 0.00046 0.00002 -3.14064 D119 3.13708 -0.00000 -0.00084 0.00076 -0.00008 3.13700 D120 -0.00299 -0.00000 -0.00071 0.00071 0.00000 -0.00299 D121 0.00186 0.00000 0.00028 -0.00027 0.00001 0.00187 D122 -3.14125 -0.00000 0.00015 -0.00022 -0.00008 -3.14132 D123 -3.14129 0.00000 0.00047 -0.00037 0.00010 -3.14119 D124 -0.00121 0.00000 0.00035 -0.00033 0.00002 -0.00119 Item Value Threshold Converged? Maximum Force 0.000678 0.000002 NO RMS Force 0.000167 0.000001 NO Maximum Displacement 0.108861 0.000006 NO RMS Displacement 0.014118 0.000004 NO Predicted change in Energy=-3.559212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753619 -1.706694 2.573514 2 9 0 -3.566306 -1.125632 1.741284 3 9 0 -7.014314 -1.109484 -1.421139 4 8 0 -0.871909 0.269291 -1.270086 5 7 0 -2.124647 2.043792 0.706099 6 7 0 1.549708 -1.018466 0.236753 7 7 0 -1.817924 2.738873 -0.411575 8 7 0 -3.493647 3.753188 0.705685 9 7 0 8.654236 0.956286 -1.659708 10 6 0 -1.558360 -0.214968 -0.142571 11 6 0 -0.886928 -1.564389 0.267651 12 6 0 -1.428037 0.809329 1.009939 13 6 0 -3.037338 -0.460853 -0.473648 14 6 0 -0.806194 -2.530298 -0.917881 15 6 0 0.478334 -1.381102 0.876037 16 6 0 -3.967654 -0.899590 0.470178 17 6 0 -3.521312 -0.254027 -1.768105 18 6 0 2.652905 -0.969430 1.060583 19 6 0 -5.304367 -1.124819 0.184186 20 6 0 -4.854446 -0.466114 -2.106695 21 6 0 -3.125518 2.658835 1.354972 22 6 0 2.406290 -1.310699 2.368183 23 6 0 -5.724882 -0.898747 -1.118133 24 6 0 3.948624 -0.565513 0.495614 25 6 0 -2.668724 3.751947 -0.367742 26 6 0 5.131308 -0.617866 1.250094 27 6 0 4.014497 -0.114348 -0.831658 28 6 0 6.341878 -0.227126 0.702225 29 6 0 5.219796 0.277997 -1.391753 30 6 0 6.393014 0.224679 -0.625490 31 6 0 7.639135 0.627696 -1.195602 32 1 0 -1.528714 -2.003708 1.037007 33 1 0 -0.369429 1.038030 1.156679 34 1 0 -1.841506 0.418857 1.939395 35 1 0 -0.153245 -2.127197 -1.693553 36 1 0 -1.797779 -2.700041 -1.344911 37 1 0 -0.404872 -3.492362 -0.588941 38 1 0 -1.059293 1.226380 -1.332645 39 1 0 -2.818684 0.076185 -2.524714 40 1 0 -5.988480 -1.463949 0.952874 41 1 0 -5.216097 -0.302338 -3.115592 42 1 0 -3.539568 2.286587 2.281620 43 1 0 3.089390 -1.344950 3.204973 44 1 0 -2.685276 4.511920 -1.136985 45 1 0 5.113426 -0.973507 2.274741 46 1 0 3.102721 -0.074789 -1.416690 47 1 0 7.249419 -0.272846 1.294574 48 1 0 5.258746 0.626797 -2.418268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437566 0.000000 3 F 8.755266 4.678668 0.000000 4 O 4.617371 4.274802 6.297060 0.000000 5 N 5.083089 3.632525 6.194928 2.936582 0.000000 6 N 2.562785 5.333732 8.723495 3.129395 4.806100 7 N 5.940257 4.756684 6.544581 2.780435 1.351448 8 N 7.165079 4.988049 6.368992 4.786932 2.190022 9 N 9.350475 12.854679 15.805941 9.558829 11.088915 10 C 3.866213 2.900012 5.674710 1.406062 2.478491 11 C 2.833487 3.089202 6.372111 2.393166 3.839682 12 C 3.678962 2.975086 6.387368 2.408201 1.449649 13 C 5.020823 2.372270 4.139420 2.420021 2.915142 14 C 3.911672 4.081968 6.388484 2.822422 5.029705 15 C 1.750205 4.144035 7.841592 3.025359 4.305147 16 C 5.231238 1.351994 3.592112 3.738774 3.480780 17 C 6.263779 3.616288 3.612929 2.746128 3.654084 18 C 2.537677 6.258302 9.981667 4.403495 5.659520 19 C 6.538093 2.333540 2.345468 4.868791 4.519193 20 C 7.409034 4.111108 2.355619 4.135376 4.654378 21 C 5.965768 3.829585 6.085207 4.204712 1.342034 22 C 1.711811 6.008257 10.156142 5.145869 5.877459 23 C 7.500133 3.589873 1.341215 4.993870 4.994802 24 C 3.978445 7.638037 11.142524 5.201167 6.613426 25 C 7.082385 5.389288 6.605097 4.021400 2.089724 26 C 4.701186 8.726258 12.445613 6.570919 7.747854 27 C 4.976353 8.069158 11.089295 4.921013 6.686656 28 C 6.076141 10.002953 13.552678 7.495010 8.765793 29 C 6.293574 9.433010 12.312571 6.092926 7.839634 30 C 6.765102 10.325358 13.497017 7.293600 8.810950 31 C 8.189380 11.715859 14.757785 8.518913 10.047549 32 H 2.767329 2.327833 6.077329 3.304632 4.104497 33 H 3.286665 3.904257 7.443888 2.594733 2.072528 34 H 3.413904 2.323710 6.355073 3.356077 2.059515 35 H 4.382588 4.944716 6.941484 2.537510 5.200183 36 H 4.780212 3.889865 5.454165 3.111232 5.178555 37 H 3.812064 4.585415 7.074983 3.851249 5.940014 38 H 5.210340 4.611519 6.397371 0.977264 2.441232 39 H 6.475487 4.494668 4.497443 2.324073 3.845947 40 H 6.938392 2.569625 2.610348 5.841658 5.224399 41 H 8.365144 5.195081 2.599277 4.754431 5.446715 42 H 5.870515 3.454839 6.108812 4.878576 2.131483 43 H 2.446513 6.818267 11.114908 6.190623 6.701800 44 H 8.016543 6.390825 7.100810 4.615833 3.130961 45 H 4.431112 8.697441 12.679121 7.066441 7.997152 46 H 4.909493 7.453388 10.169809 3.992189 6.026608 47 H 6.773996 10.858485 14.544040 8.533895 9.673997 48 H 7.117530 9.912337 12.435310 6.247485 8.141501 6 7 8 9 10 6 N 0.000000 7 N 5.087128 0.000000 8 N 6.958737 2.255029 0.000000 9 N 7.613838 10.695867 12.688136 0.000000 10 C 3.232581 2.977401 4.495680 10.390893 0.000000 11 C 2.497235 4.454903 5.938307 10.054965 1.562062 12 C 3.578494 2.428137 3.609102 10.430764 1.547400 13 C 4.675104 3.424773 4.399680 11.836719 1.535398 14 C 3.028051 5.389258 7.024284 10.109714 2.554919 15 C 1.299243 4.889268 6.493581 8.873486 2.558427 16 C 5.523577 4.317087 4.682786 12.934171 2.578540 17 C 5.506276 3.701237 4.709371 12.236036 2.548935 18 C 1.377731 5.992251 7.759457 6.864717 4.444271 19 C 6.855102 5.238161 5.229305 14.232833 3.868743 20 C 6.841786 4.729254 5.250121 13.590714 3.845132 21 C 6.052330 2.199294 1.324651 12.278012 3.599634 22 C 2.315627 6.478431 7.950856 7.771741 4.819021 23 C 7.400656 5.384777 5.472223 14.508393 4.333495 24 C 2.454990 6.707834 8.607131 5.394818 5.554911 25 C 6.396673 1.323669 1.353790 11.734322 4.125533 26 C 3.743688 7.894344 9.684645 4.832797 6.844961 27 C 2.834452 6.506495 8.584492 4.833125 5.616200 28 C 4.879322 8.753289 10.610394 3.510867 7.945287 29 C 4.219288 7.519718 9.612507 3.511019 6.909910 30 C 5.074099 8.589902 10.581515 2.591907 7.978148 31 C 6.468586 9.721508 11.718465 1.163527 9.295852 32 H 3.329833 4.967304 6.092010 10.941952 2.142866 33 H 2.959481 2.729547 4.163678 9.453319 2.161392 34 H 4.057735 3.303042 3.920380 11.108688 2.194650 35 H 2.802751 5.300307 7.175901 9.331706 2.834874 36 H 4.066328 5.518451 6.980335 11.077565 2.771016 37 H 3.259189 6.391907 7.982142 10.149111 3.503012 38 H 3.782755 1.926532 4.057786 9.722786 1.934639 39 H 5.282690 3.543555 4.940789 11.539095 2.710681 40 H 7.585220 6.076098 5.788248 15.069580 4.731376 41 H 7.584667 5.301722 5.832348 14.003209 4.714396 42 H 6.403561 3.228300 2.153276 12.883812 4.007452 43 H 3.359693 7.337489 8.693320 7.741338 5.838191 44 H 7.099818 2.102907 2.150482 11.895390 4.960068 45 H 4.105546 8.309132 9.944109 5.633944 7.136631 46 H 2.456878 5.756709 7.916436 5.651680 4.834119 47 H 5.844795 9.705570 11.487785 3.494575 8.924443 48 H 4.849020 7.652904 9.804988 3.494757 7.236042 11 12 13 14 15 11 C 0.000000 12 C 2.545256 0.000000 13 C 2.528157 2.530660 0.000000 14 C 1.531334 3.905930 3.075378 0.000000 15 C 1.505878 2.906918 3.876655 2.487731 0.000000 16 C 3.158140 3.108279 1.395989 3.818474 4.490366 17 C 3.577895 3.637314 1.397365 3.643646 4.925338 18 C 3.676022 4.452038 5.915351 4.279719 2.220876 19 C 4.440040 4.410071 2.452146 4.839781 5.829577 20 C 4.752360 4.804210 2.443103 4.697071 6.178384 21 C 4.901956 2.534001 3.617192 6.121456 5.434907 22 C 3.914317 4.587092 6.199301 4.754544 2.438949 23 C 5.076344 5.090097 2.798214 5.186092 6.533702 24 C 4.942903 5.573438 7.053658 5.335414 3.585083 25 C 5.642867 3.477974 4.230221 6.575581 6.148101 26 C 6.170921 6.717110 8.350013 6.603896 4.729970 27 C 5.228295 5.819437 7.069414 5.392895 4.126178 28 C 7.364290 7.844776 9.455528 7.682727 5.978547 29 C 6.590909 7.088309 8.340807 6.665105 5.511528 30 C 7.549571 8.011572 9.456455 7.713883 6.310036 31 C 8.924130 9.333328 10.756079 9.020734 7.720365 32 H 1.093983 2.814968 2.634090 2.149632 2.107555 33 H 2.798350 1.092927 3.467327 4.150606 2.578694 34 H 2.763912 1.089639 2.833139 4.234785 3.122857 35 H 2.168262 4.190125 3.547233 1.091101 2.749244 36 H 2.172489 4.242370 2.703621 1.092890 3.442804 37 H 2.164072 4.701897 4.016618 1.093082 2.717284 38 H 3.221653 2.407821 2.738118 3.787970 3.747204 39 H 3.771003 3.868484 2.131452 3.664121 4.955716 40 H 5.148344 5.095948 3.427887 5.611854 6.467801 41 H 5.637447 5.710096 3.428117 5.407493 7.037284 42 H 5.091423 2.873678 3.923285 6.396133 5.618820 43 H 4.948446 5.465001 7.200741 5.794700 3.498980 44 H 6.490654 4.460842 5.029158 7.291899 6.984869 45 H 6.354668 6.897026 8.616926 6.903502 4.858661 46 H 4.579652 5.215167 6.224042 4.643055 3.721621 47 H 8.301975 8.749306 10.439316 8.653551 6.873936 48 H 7.055832 7.516581 8.590084 7.000137 6.143000 16 17 18 19 20 16 C 0.000000 17 C 2.371894 0.000000 18 C 6.647199 6.828927 0.000000 19 C 1.385396 2.783704 8.006897 0.000000 20 C 2.759451 1.391715 8.163657 2.425790 0.000000 21 C 3.762238 4.288942 6.829432 4.520416 4.973694 22 C 6.663227 7.304924 1.373718 8.016148 8.570656 23 C 2.368666 2.386179 8.656738 1.387075 1.386393 24 C 7.923365 7.811619 1.470111 9.275109 9.180193 25 C 4.901645 4.328481 7.256118 5.570825 5.058990 26 C 9.136670 9.171136 2.510377 10.502213 10.535955 27 C 8.125646 7.595056 2.483078 9.428374 8.967029 28 C 10.334046 10.167880 3.779942 11.692273 11.545771 29 C 9.447895 8.765367 3.762839 10.733568 10.126954 30 C 10.478927 9.991426 4.272839 11.802772 11.365585 31 C 11.824761 11.209852 5.701199 13.134282 12.574421 32 H 2.736568 3.860115 4.307694 3.969295 4.827789 33 H 4.144018 4.489783 3.629550 5.475151 5.746951 34 H 2.901277 4.125540 4.785329 4.177930 5.121701 35 H 4.553950 3.854633 4.098801 5.573573 5.003116 36 H 3.353286 3.022027 5.346962 4.137103 3.861859 37 H 4.531845 4.646445 4.293730 5.496184 5.591106 38 H 4.028458 2.905644 4.932498 5.084247 4.226922 39 H 3.352856 1.084058 6.624648 3.867708 2.147825 40 H 2.152959 3.867112 8.656193 1.083467 3.412135 41 H 3.843574 2.165721 8.933456 3.401882 1.084199 42 H 3.690027 4.780724 7.102063 4.376235 5.344490 43 H 7.581511 8.344040 2.220347 8.923495 9.596389 44 H 5.788947 4.879704 7.960570 6.354366 5.516018 45 H 9.258938 9.561431 2.743786 10.626558 10.900133 46 H 7.364155 6.635770 2.672003 8.622326 7.996609 47 H 11.264775 11.197723 4.654881 12.631562 12.574161 48 H 9.787719 8.848050 4.630416 11.019087 10.176846 21 22 23 24 25 21 C 0.000000 22 C 6.883655 0.000000 23 C 5.052655 8.856639 0.000000 24 C 7.821663 2.537836 9.812846 0.000000 25 C 2.090765 7.672772 5.615349 7.948279 0.000000 26 C 8.883859 3.025865 11.115046 1.403824 9.085876 27 C 7.965659 3.775788 9.775114 1.403403 7.734914 28 C 9.918994 4.408900 12.221762 2.425873 9.908017 29 C 9.102590 4.957508 11.011156 2.426838 8.680188 30 C 10.022464 5.216649 12.179827 2.802913 9.727442 31 C 11.247609 6.621224 13.451133 4.231291 10.802696 32 H 4.938643 4.211478 4.844935 5.688826 6.033283 33 H 3.203491 3.832608 6.132435 4.653379 3.869879 34 H 2.647214 4.606408 5.115189 6.048065 4.137228 35 H 6.405779 4.869865 5.734399 4.904757 6.530676 36 H 6.145715 5.778541 4.326456 6.400382 6.583430 37 H 7.001281 4.626756 5.942171 5.356831 7.593021 38 H 3.680285 5.669494 5.131266 5.624291 3.146393 39 H 4.670780 7.291382 3.372676 7.438456 4.264532 40 H 5.035432 8.514620 2.162870 9.988108 6.322213 41 H 5.755432 9.444012 2.145789 9.854044 5.520599 42 H 1.081056 6.949906 5.145898 8.209587 3.150360 43 H 7.620884 1.080747 9.827498 2.947275 8.479299 44 H 3.136493 8.491946 6.206036 8.512011 1.081466 45 H 9.050972 2.729655 11.357205 2.165298 9.480216 46 H 7.344779 4.041999 8.870999 2.147852 7.003840 47 H 10.781360 5.068103 13.211562 3.408700 10.831980 48 H 9.416072 5.899196 11.165022 3.410092 8.764473 26 27 28 29 30 26 C 0.000000 27 C 2.415469 0.000000 28 C 1.385034 2.789662 0.000000 29 C 2.791014 1.385779 2.428778 0.000000 30 C 2.412385 2.411386 1.403413 1.402299 0.000000 31 C 3.717802 3.717671 2.452619 2.452339 1.428379 32 H 6.806016 6.147258 8.075552 7.526449 8.395438 33 H 5.745330 4.949775 6.844618 6.189636 7.040475 34 H 7.083082 6.500447 8.301545 7.808864 8.626914 35 H 6.234552 4.707919 7.178903 5.894540 7.037442 36 H 7.686465 6.382147 8.749863 7.623468 8.727007 37 H 6.503388 5.567829 7.605756 6.818871 7.747837 38 H 6.956675 5.271802 7.812216 6.350581 7.552506 39 H 8.827981 7.042380 9.717049 8.120437 9.406619 40 H 11.155890 10.250148 12.394769 11.582620 12.595399 41 H 11.235103 9.510813 12.172435 10.593217 11.884856 42 H 9.202390 8.515920 10.317763 9.708479 10.552674 43 H 2.918841 4.320254 4.253465 5.320007 5.296236 44 H 9.649447 8.147548 10.360056 8.971130 10.052731 45 H 1.084759 3.405219 2.130490 3.875663 3.388855 46 H 3.394382 1.084049 3.873647 2.146412 3.397308 47 H 2.146488 3.874364 1.084711 3.411620 2.160464 48 H 3.875862 2.148204 3.411720 1.084855 2.159239 31 32 33 34 35 31 C 0.000000 32 H 9.795830 0.000000 33 H 8.356955 3.257367 0.000000 34 H 9.987710 2.604028 1.778491 0.000000 35 H 8.280011 3.059922 4.264882 4.746674 0.000000 36 H 10.007571 2.496159 4.719250 4.529470 1.776005 37 H 9.058088 2.474433 4.855194 4.873811 1.774024 38 H 8.720084 4.033494 2.590005 3.459796 3.492514 39 H 10.556358 4.321555 4.525114 4.582637 3.556724 40 H 13.953595 4.493098 6.154281 4.659997 6.441540 41 H 13.031051 5.808230 6.598415 6.120529 5.566396 42 H 11.823975 4.898901 3.588059 2.547342 6.837446 43 H 6.629975 5.144018 4.673064 5.387618 5.926394 44 H 11.031051 6.965435 4.763607 5.189338 7.127329 45 H 4.581084 6.834569 5.946263 7.100860 6.694490 46 H 4.595804 5.584940 4.462782 5.996029 3.858801 47 H 2.676533 8.950857 7.732027 9.139975 8.195544 48 H 2.676035 8.057797 6.680248 8.333429 6.115501 36 37 38 39 40 36 H 0.000000 37 H 1.771851 0.000000 38 H 3.995284 4.821607 0.000000 39 H 3.184590 4.723160 2.416492 0.000000 40 H 4.936569 6.137453 6.062866 4.951084 0.000000 41 H 4.535326 6.301437 4.774400 2.498000 4.300969 42 H 6.407184 7.173751 4.509846 5.339138 4.672178 43 H 6.813379 5.587041 6.664329 8.351902 9.353813 44 H 7.269337 8.340811 3.671086 4.649659 7.140706 45 H 7.990467 6.707975 7.480321 9.330327 11.191076 46 H 5.559857 4.966708 4.361476 6.026073 9.497080 47 H 9.731903 8.514756 8.842209 10.773833 13.295768 48 H 7.874929 7.238127 6.438610 8.096875 11.926270 41 42 43 44 45 41 H 0.000000 42 H 6.216364 0.000000 43 H 10.488931 7.614704 0.000000 44 H 5.787661 4.167588 9.300660 0.000000 45 H 11.670699 9.246760 2.258324 10.126675 0.000000 46 H 8.493573 7.960754 4.793042 7.390334 4.298522 47 H 13.222689 11.132259 4.701582 11.291794 2.452370 48 H 10.539065 10.112081 6.341508 8.935510 4.960486 46 47 48 46 H 0.000000 47 H 4.958354 0.000000 48 H 2.478674 4.307821 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748738 0.0624207 0.0594343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9550574599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000592 -0.001243 -0.000296 Rot= 1.000000 -0.000008 0.000080 -0.000003 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3407 3191. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3264 566. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20975596 A.U. after 9 cycles NFock= 9 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 -0.000154455 0.000035246 -0.000135668 2 9 0.000136378 0.000076912 0.000046704 3 9 0.000076069 0.000020144 0.000044830 4 8 0.000087982 0.000430415 0.000029883 5 7 -0.000108956 -0.000162930 -0.000065202 6 7 0.000030699 -0.000073040 0.000180804 7 7 0.000003472 0.000008879 0.000197242 8 7 0.000251124 -0.000301153 -0.000154199 9 7 -0.000215256 -0.000065898 0.000088408 10 6 0.000030687 -0.000141667 0.000172042 11 6 0.000022378 0.000024140 -0.000190099 12 6 -0.000191914 0.000092841 -0.000086176 13 6 0.000044491 0.000002531 -0.000224424 14 6 -0.000013730 0.000062549 -0.000024786 15 6 0.000148704 -0.000092920 0.000078870 16 6 0.000023495 -0.000037508 0.000050803 17 6 0.000107469 -0.000011943 0.000128163 18 6 -0.000103023 0.000141623 -0.000095356 19 6 0.000006286 0.000027210 -0.000069495 20 6 -0.000066785 -0.000052237 0.000072312 21 6 0.000201308 0.000191771 0.000125095 22 6 0.000108315 -0.000055265 0.000040090 23 6 -0.000080266 0.000001616 -0.000103704 24 6 0.000090133 -0.000001673 -0.000060913 25 6 -0.000111040 0.000218424 -0.000183225 26 6 -0.000051786 0.000085138 -0.000187675 27 6 -0.000069199 -0.000074134 0.000117933 28 6 -0.000191745 -0.000001046 -0.000119214 29 6 0.000087534 -0.000061806 0.000249952 30 6 -0.000007013 -0.000000329 -0.000009902 31 6 0.000364937 0.000116315 -0.000137337 32 1 0.000010364 -0.000084981 0.000059815 33 1 0.000010765 -0.000064266 0.000004327 34 1 -0.000120927 -0.000110681 0.000106292 35 1 -0.000037018 0.000037354 0.000094515 36 1 -0.000096769 0.000031279 -0.000027731 37 1 -0.000000084 -0.000025945 0.000009612 38 1 -0.000205422 -0.000162299 -0.000078353 39 1 0.000051199 -0.000008594 0.000018040 40 1 0.000010295 0.000000589 -0.000022328 41 1 -0.000001860 0.000000985 0.000036943 42 1 -0.000062036 -0.000032558 0.000036576 43 1 0.000003497 -0.000010211 -0.000044841 44 1 -0.000009370 0.000046190 -0.000005627 45 1 -0.000020685 -0.000025984 0.000059877 46 1 -0.000074205 -0.000022295 0.000026266 47 1 0.000044853 0.000021633 -0.000051357 48 1 0.000041111 0.000007583 0.000002217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430415 RMS 0.000109659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293816 RMS 0.000087632 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= -1.60D-05 DEPred=-3.56D-05 R= 4.50D-01 Trust test= 4.50D-01 RLast= 6.26D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00296 0.00362 0.00677 0.00711 0.00915 Eigenvalues --- 0.00932 0.01150 0.01240 0.01485 0.01670 Eigenvalues --- 0.01690 0.01694 0.01709 0.01784 0.01819 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02180 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02387 0.02487 Eigenvalues --- 0.02531 0.02558 0.02930 0.03754 0.04792 Eigenvalues --- 0.04833 0.05128 0.05515 0.05585 0.05666 Eigenvalues --- 0.05832 0.06598 0.07418 0.09264 0.12796 Eigenvalues --- 0.14275 0.15866 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16105 0.16832 Eigenvalues --- 0.17080 0.18375 0.18966 0.21823 0.22227 Eigenvalues --- 0.22532 0.22997 0.23277 0.23477 0.23635 Eigenvalues --- 0.24035 0.24146 0.24628 0.24823 0.24915 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25114 Eigenvalues --- 0.26149 0.27430 0.27941 0.29147 0.29318 Eigenvalues --- 0.29823 0.31664 0.32535 0.33070 0.34259 Eigenvalues --- 0.34437 0.34444 0.34534 0.34797 0.34969 Eigenvalues --- 0.35320 0.35386 0.35402 0.35439 0.35485 Eigenvalues --- 0.35497 0.35597 0.35719 0.35830 0.35928 Eigenvalues --- 0.35964 0.39735 0.40855 0.41544 0.42287 Eigenvalues --- 0.42705 0.42894 0.44407 0.44734 0.45402 Eigenvalues --- 0.46384 0.46604 0.47100 0.47378 0.47530 Eigenvalues --- 0.47835 0.47996 0.48079 0.48791 0.51839 Eigenvalues --- 0.52799 0.52846 0.54905 0.56261 0.59016 Eigenvalues --- 0.61187 0.64643 1.25793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.09149491D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46491 0.35634 0.09159 0.06987 0.01729 Iteration 1 RMS(Cart)= 0.01084820 RMS(Int)= 0.00002409 Iteration 2 RMS(Cart)= 0.00005562 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00013 0.00040 -0.00087 -0.00047 3.30694 R2 3.23485 0.00014 0.00011 0.00032 0.00043 3.23528 R3 2.55490 0.00007 0.00015 0.00002 0.00017 2.55506 R4 2.53453 -0.00009 -0.00023 0.00007 -0.00016 2.53437 R5 2.65707 0.00008 0.00002 -0.00015 -0.00013 2.65694 R6 1.84676 -0.00012 -0.00009 0.00013 0.00004 1.84680 R7 2.55387 0.00007 0.00034 -0.00047 -0.00013 2.55374 R8 2.73944 -0.00008 -0.00029 0.00054 0.00025 2.73969 R9 2.53608 -0.00012 -0.00004 0.00006 0.00002 2.53610 R10 2.45521 -0.00013 -0.00011 -0.00015 -0.00027 2.45495 R11 2.60354 -0.00017 0.00027 -0.00084 -0.00056 2.60297 R12 2.50137 -0.00001 -0.00012 0.00028 0.00016 2.50153 R13 2.50323 -0.00002 0.00017 -0.00051 -0.00034 2.50288 R14 2.55829 -0.00012 0.00022 -0.00075 -0.00053 2.55776 R15 2.19875 -0.00024 0.00003 -0.00026 -0.00023 2.19852 R16 2.95187 -0.00002 0.00095 -0.00163 -0.00068 2.95119 R17 2.92416 -0.00013 0.00021 -0.00039 -0.00018 2.92398 R18 2.90148 -0.00029 0.00019 -0.00114 -0.00094 2.90054 R19 2.89380 -0.00012 0.00020 -0.00074 -0.00054 2.89326 R20 2.84570 0.00003 0.00018 -0.00028 -0.00010 2.84560 R21 2.06733 0.00007 -0.00019 0.00062 0.00043 2.06776 R22 2.06533 -0.00000 -0.00005 0.00008 0.00003 2.06536 R23 2.05912 0.00017 -0.00004 0.00043 0.00038 2.05950 R24 2.63804 -0.00013 -0.00009 -0.00010 -0.00019 2.63785 R25 2.64064 -0.00022 0.00024 -0.00082 -0.00059 2.64005 R26 2.06188 -0.00008 -0.00003 -0.00015 -0.00019 2.06169 R27 2.06526 0.00009 -0.00002 0.00028 0.00025 2.06552 R28 2.06563 0.00003 -0.00005 0.00016 0.00011 2.06574 R29 2.61802 0.00000 -0.00011 0.00018 0.00007 2.61808 R30 2.62996 0.00006 -0.00010 0.00023 0.00013 2.63009 R31 2.04857 0.00002 -0.00001 0.00009 0.00007 2.04865 R32 2.59595 0.00002 -0.00015 0.00029 0.00014 2.59609 R33 2.77811 -0.00001 0.00012 -0.00023 -0.00011 2.77800 R34 2.62119 -0.00000 0.00016 -0.00025 -0.00009 2.62110 R35 2.04746 -0.00002 0.00005 -0.00015 -0.00010 2.04736 R36 2.61990 -0.00005 0.00013 -0.00030 -0.00017 2.61973 R37 2.04884 -0.00003 0.00008 -0.00023 -0.00014 2.04870 R38 2.04290 0.00006 0.00004 0.00009 0.00012 2.04302 R39 2.04232 -0.00003 0.00009 -0.00024 -0.00015 2.04216 R40 2.65284 -0.00013 0.00005 -0.00043 -0.00038 2.65247 R41 2.65205 -0.00021 0.00041 -0.00117 -0.00076 2.65129 R42 2.04367 0.00004 0.00009 -0.00009 0.00000 2.04368 R43 2.61734 0.00001 -0.00012 0.00023 0.00011 2.61744 R44 2.04990 0.00007 -0.00000 0.00020 0.00020 2.05010 R45 2.61874 0.00009 -0.00020 0.00052 0.00032 2.61906 R46 2.04856 0.00005 -0.00010 0.00032 0.00021 2.04877 R47 2.65207 -0.00015 0.00025 -0.00078 -0.00053 2.65154 R48 2.04981 0.00001 0.00003 -0.00003 0.00001 2.04981 R49 2.64996 -0.00012 0.00012 -0.00047 -0.00036 2.64961 R50 2.05008 0.00000 0.00008 -0.00013 -0.00005 2.05003 R51 2.69925 0.00016 -0.00017 0.00071 0.00054 2.69978 A1 1.56328 -0.00002 0.00014 -0.00035 -0.00022 1.56306 A2 1.87027 -0.00011 0.00042 -0.00058 -0.00017 1.87010 A3 2.09700 -0.00022 -0.00027 0.00052 0.00026 2.09726 A4 1.91072 -0.00004 0.00006 -0.00063 -0.00057 1.91015 A5 2.27483 0.00027 0.00021 0.00019 0.00040 2.27524 A6 1.95628 0.00011 0.00026 -0.00010 0.00016 1.95644 A7 1.79299 0.00015 0.00073 -0.00051 0.00023 1.79322 A8 1.79112 0.00026 0.00121 -0.00135 -0.00014 1.79098 A9 1.87367 0.00011 0.00085 -0.00099 -0.00014 1.87353 A10 1.90515 -0.00013 0.00017 -0.00018 -0.00000 1.90514 A11 1.93105 0.00001 -0.00042 0.00049 0.00007 1.93112 A12 1.91775 0.00017 -0.00002 0.00127 0.00125 1.91900 A13 1.90956 -0.00017 -0.00031 -0.00087 -0.00117 1.90839 A14 1.92595 0.00002 -0.00024 0.00026 0.00001 1.92596 A15 1.94362 -0.00021 0.00006 -0.00144 -0.00138 1.94224 A16 1.97214 0.00007 0.00044 -0.00025 0.00019 1.97233 A17 1.85400 0.00008 -0.00025 0.00093 0.00068 1.85468 A18 1.91958 0.00012 0.00011 0.00017 0.00028 1.91985 A19 1.89872 0.00000 -0.00022 0.00024 0.00002 1.89874 A20 1.87195 -0.00006 -0.00018 0.00047 0.00029 1.87224 A21 1.94670 -0.00014 -0.00012 0.00063 0.00052 1.94721 A22 1.89167 -0.00004 -0.00051 0.00043 -0.00007 1.89160 A23 1.87717 0.00018 0.00051 -0.00014 0.00037 1.87753 A24 1.89662 -0.00002 -0.00010 -0.00070 -0.00080 1.89582 A25 1.94566 0.00001 0.00011 -0.00028 -0.00017 1.94549 A26 1.90498 0.00000 0.00009 0.00008 0.00017 1.90515 A27 2.14895 -0.00029 0.00004 -0.00070 -0.00066 2.14829 A28 2.10559 0.00016 0.00002 0.00023 0.00025 2.10584 A29 2.02864 0.00014 -0.00006 0.00046 0.00040 2.02904 A30 1.92718 -0.00011 -0.00008 -0.00080 -0.00088 1.92631 A31 1.93118 -0.00004 0.00003 -0.00029 -0.00026 1.93092 A32 1.91935 0.00003 -0.00003 0.00035 0.00033 1.91968 A33 1.89923 0.00005 0.00005 0.00011 0.00015 1.89939 A34 1.89587 0.00005 0.00009 0.00021 0.00030 1.89617 A35 1.89020 0.00002 -0.00006 0.00045 0.00039 1.89059 A36 1.98170 0.00000 -0.00032 0.00055 0.00023 1.98194 A37 2.10807 0.00006 0.00022 -0.00009 0.00014 2.10820 A38 2.19296 -0.00006 0.00007 -0.00035 -0.00029 2.19268 A39 2.08330 -0.00015 -0.00006 -0.00028 -0.00034 2.08296 A40 2.04129 0.00020 -0.00005 0.00065 0.00060 2.04189 A41 2.15859 -0.00005 0.00010 -0.00036 -0.00026 2.15833 A42 2.13481 -0.00007 0.00000 -0.00026 -0.00026 2.13455 A43 2.05685 -0.00002 -0.00019 -0.00007 -0.00026 2.05660 A44 2.09149 0.00009 0.00019 0.00033 0.00052 2.09201 A45 2.00049 -0.00003 -0.00003 -0.00010 -0.00013 2.00035 A46 2.07799 -0.00010 0.00028 -0.00095 -0.00067 2.07732 A47 2.20470 0.00013 -0.00025 0.00105 0.00081 2.20550 A48 2.04861 -0.00000 -0.00000 0.00008 0.00008 2.04868 A49 2.11023 0.00001 0.00004 -0.00001 0.00003 2.11027 A50 2.12435 -0.00001 -0.00004 -0.00007 -0.00011 2.12424 A51 2.06632 0.00002 0.00002 0.00014 0.00016 2.06648 A52 2.12104 0.00000 0.00010 -0.00009 0.00001 2.12105 A53 2.09582 -0.00002 -0.00012 -0.00005 -0.00017 2.09565 A54 1.92718 -0.00011 -0.00079 0.00129 0.00051 1.92768 A55 2.14394 0.00008 0.00013 -0.00008 0.00006 2.14400 A56 2.21202 0.00004 0.00065 -0.00119 -0.00054 2.21148 A57 1.92300 -0.00006 -0.00004 0.00000 -0.00004 1.92296 A58 2.10601 0.00005 0.00018 -0.00007 0.00011 2.10612 A59 2.25416 0.00000 -0.00014 0.00006 -0.00008 2.25409 A60 2.06914 -0.00002 0.00008 -0.00016 -0.00008 2.06905 A61 2.08466 0.00004 -0.00001 0.00021 0.00021 2.08486 A62 2.12939 -0.00003 -0.00007 -0.00006 -0.00012 2.12927 A63 2.12439 0.00014 -0.00041 0.00130 0.00089 2.12528 A64 2.08651 -0.00010 0.00021 -0.00083 -0.00062 2.08589 A65 2.07229 -0.00004 0.00020 -0.00047 -0.00027 2.07202 A66 2.00272 -0.00026 -0.00122 0.00121 -0.00001 2.00271 A67 2.12247 0.00015 0.00051 -0.00028 0.00023 2.12270 A68 2.15798 0.00011 0.00071 -0.00093 -0.00022 2.15776 A69 2.10975 0.00003 -0.00012 0.00031 0.00018 2.10993 A70 2.10134 -0.00004 0.00003 -0.00028 -0.00024 2.10110 A71 2.07207 0.00001 0.00009 -0.00003 0.00006 2.07213 A72 2.11074 -0.00003 -0.00006 -0.00009 -0.00015 2.11059 A73 2.07447 -0.00005 0.00006 -0.00057 -0.00051 2.07396 A74 2.09797 0.00008 0.00001 0.00066 0.00066 2.09863 A75 2.09082 0.00008 -0.00011 0.00055 0.00043 2.09125 A76 2.09829 0.00003 -0.00008 0.00047 0.00040 2.09869 A77 2.09407 -0.00011 0.00019 -0.00102 -0.00083 2.09324 A78 2.08985 0.00012 -0.00019 0.00091 0.00072 2.09057 A79 2.09982 -0.00002 0.00003 -0.00001 0.00002 2.09984 A80 2.09351 -0.00010 0.00016 -0.00090 -0.00074 2.09277 A81 2.09291 -0.00016 0.00029 -0.00120 -0.00092 2.09200 A82 2.09465 0.00006 -0.00017 0.00055 0.00038 2.09503 A83 2.09562 0.00010 -0.00012 0.00066 0.00054 2.09616 A84 3.14141 0.00002 0.00033 -0.00062 -0.00030 3.14112 A85 3.14120 0.00000 0.00009 -0.00022 -0.00013 3.14107 D1 0.00684 -0.00000 0.00003 -0.00063 -0.00060 0.00624 D2 3.11791 0.00003 -0.00089 0.00321 0.00232 3.12023 D3 -0.00486 0.00002 0.00023 0.00062 0.00085 -0.00401 D4 3.13083 0.00001 0.00023 0.00009 0.00032 3.13115 D5 -2.79340 -0.00025 -0.00036 -0.00437 -0.00473 -2.79813 D6 -0.71544 -0.00006 0.00019 -0.00352 -0.00332 -0.71877 D7 1.40716 -0.00012 -0.00027 -0.00300 -0.00326 1.40390 D8 3.10812 -0.00001 -0.00015 -0.00056 -0.00071 3.10741 D9 0.00083 -0.00007 -0.00026 -0.00284 -0.00310 -0.00227 D10 -0.99083 0.00006 -0.00218 0.00428 0.00210 -0.98873 D11 1.09642 -0.00008 -0.00270 0.00408 0.00138 1.09780 D12 -3.12933 0.00001 -0.00259 0.00433 0.00174 -3.12759 D13 2.10834 0.00011 -0.00206 0.00708 0.00502 2.11336 D14 -2.08759 -0.00002 -0.00258 0.00688 0.00430 -2.08329 D15 -0.03016 0.00006 -0.00247 0.00713 0.00466 -0.02550 D16 -0.00618 0.00008 0.00032 0.00288 0.00320 -0.00298 D17 -3.13788 0.00000 0.00029 0.00021 0.00051 -3.13737 D18 -3.10886 0.00003 0.00022 0.00029 0.00051 -3.10835 D19 0.04262 -0.00004 0.00019 -0.00237 -0.00219 0.04044 D20 -0.00675 -0.00001 -0.00029 0.00044 0.00016 -0.00659 D21 -3.11607 -0.00005 0.00069 -0.00362 -0.00293 -3.11901 D22 0.00293 0.00003 0.00048 0.00005 0.00053 0.00346 D23 -3.13347 0.00001 0.00009 -0.00011 -0.00003 -3.13349 D24 0.00481 0.00003 0.00011 0.00198 0.00209 0.00691 D25 -3.14114 0.00001 0.00016 0.00034 0.00050 -3.14063 D26 0.00845 -0.00005 -0.00023 -0.00154 -0.00177 0.00668 D27 3.13967 0.00003 -0.00020 0.00126 0.00106 3.14073 D28 -0.00838 0.00001 0.00007 -0.00033 -0.00026 -0.00864 D29 3.13767 0.00003 0.00002 0.00134 0.00136 3.13903 D30 -0.92080 -0.00006 -0.00484 -0.00163 -0.00647 -0.92727 D31 1.24996 -0.00001 -0.00431 -0.00272 -0.00703 1.24293 D32 -2.98544 0.00001 -0.00445 -0.00169 -0.00615 -2.99159 D33 -2.99064 -0.00006 -0.00553 -0.00154 -0.00707 -2.99771 D34 -0.81987 -0.00002 -0.00501 -0.00263 -0.00763 -0.82751 D35 1.22791 0.00001 -0.00515 -0.00161 -0.00675 1.22116 D36 1.17554 -0.00008 -0.00502 -0.00211 -0.00713 1.16841 D37 -2.93688 -0.00003 -0.00449 -0.00320 -0.00769 -2.94458 D38 -0.88910 -0.00001 -0.00464 -0.00218 -0.00681 -0.89591 D39 1.16454 -0.00028 -0.00932 0.00022 -0.00910 1.15544 D40 -0.91978 -0.00013 -0.00856 -0.00025 -0.00881 -0.92859 D41 -3.01995 -0.00013 -0.00867 0.00028 -0.00839 -3.02834 D42 -3.06831 -0.00013 -0.00820 -0.00035 -0.00855 -3.07686 D43 1.13056 0.00002 -0.00744 -0.00083 -0.00826 1.12230 D44 -0.96961 0.00002 -0.00755 -0.00029 -0.00784 -0.97745 D45 -0.96115 -0.00022 -0.00875 -0.00044 -0.00919 -0.97035 D46 -3.04547 -0.00007 -0.00799 -0.00092 -0.00891 -3.05438 D47 1.13755 -0.00007 -0.00810 -0.00038 -0.00849 1.12906 D48 -3.10246 0.00011 0.00427 -0.00063 0.00363 -3.09882 D49 0.04322 0.00011 0.00340 0.00194 0.00534 0.04856 D50 1.11989 0.00008 0.00367 0.00082 0.00449 1.12438 D51 -2.01761 0.00008 0.00280 0.00340 0.00619 -2.01142 D52 -0.99215 -0.00003 0.00405 -0.00036 0.00368 -0.98847 D53 2.15353 -0.00003 0.00318 0.00221 0.00539 2.15892 D54 1.12579 0.00001 0.00132 -0.00071 0.00060 1.12639 D55 -0.97800 0.00004 0.00129 -0.00013 0.00115 -0.97685 D56 -3.06544 0.00002 0.00136 -0.00073 0.00063 -3.06481 D57 -1.07430 -0.00001 0.00062 0.00054 0.00116 -1.07314 D58 3.10510 0.00002 0.00059 0.00112 0.00171 3.10681 D59 1.01766 -0.00001 0.00066 0.00052 0.00118 1.01884 D60 -3.11984 -0.00001 0.00091 -0.00026 0.00064 -3.11919 D61 1.05956 0.00002 0.00088 0.00032 0.00119 1.06076 D62 -1.02788 -0.00001 0.00095 -0.00028 0.00067 -1.02721 D63 1.93687 0.00006 0.00115 -0.00271 -0.00156 1.93531 D64 -1.23916 0.00009 0.00010 0.00164 0.00173 -1.23742 D65 -2.16247 -0.00008 0.00164 -0.00466 -0.00302 -2.16549 D66 0.94468 -0.00005 0.00059 -0.00031 0.00028 0.94496 D67 -0.10032 -0.00005 0.00133 -0.00401 -0.00268 -0.10301 D68 3.00683 -0.00001 0.00028 0.00034 0.00062 3.00745 D69 -0.00121 0.00004 0.00042 0.00014 0.00056 -0.00065 D70 3.14137 0.00000 -0.00028 0.00096 0.00067 -3.14114 D71 3.13646 0.00004 0.00125 -0.00233 -0.00108 3.13538 D72 -0.00414 -0.00000 0.00055 -0.00152 -0.00097 -0.00510 D73 3.14145 -0.00001 0.00012 -0.00083 -0.00071 3.14073 D74 0.00789 0.00000 0.00002 -0.00043 -0.00042 0.00747 D75 0.00367 -0.00001 -0.00069 0.00157 0.00088 0.00455 D76 -3.12989 0.00001 -0.00079 0.00197 0.00118 -3.12871 D77 -3.13893 -0.00003 -0.00075 0.00123 0.00048 -3.13845 D78 0.00292 -0.00003 -0.00055 0.00084 0.00028 0.00321 D79 0.00169 0.00001 -0.00006 0.00043 0.00037 0.00206 D80 -3.13964 0.00001 0.00014 0.00004 0.00017 -3.13947 D81 -0.00086 0.00001 0.00035 -0.00057 -0.00022 -0.00108 D82 -3.14071 0.00000 0.00014 -0.00046 -0.00031 -3.14102 D83 3.13255 -0.00001 0.00045 -0.00098 -0.00053 3.13201 D84 -0.00731 -0.00001 0.00025 -0.00087 -0.00062 -0.00793 D85 0.00226 -0.00003 -0.00044 -0.00053 -0.00097 0.00130 D86 -3.13278 -0.00002 -0.00044 0.00007 -0.00037 -3.13316 D87 3.13822 -0.00001 -0.00001 -0.00035 -0.00037 3.13785 D88 0.00317 0.00000 -0.00002 0.00024 0.00023 0.00340 D89 -3.03422 -0.00002 0.00125 -0.00358 -0.00232 -3.03654 D90 0.10752 -0.00002 0.00134 -0.00356 -0.00222 0.10529 D91 0.11324 -0.00005 0.00081 -0.00376 -0.00295 0.11029 D92 -3.02821 -0.00004 0.00090 -0.00375 -0.00285 -3.03106 D93 3.14150 0.00001 0.00017 -0.00014 0.00003 3.14153 D94 0.00142 -0.00000 -0.00032 0.00068 0.00036 0.00178 D95 -0.00036 0.00000 -0.00003 0.00026 0.00023 -0.00013 D96 -3.14043 -0.00001 -0.00052 0.00108 0.00056 -3.13987 D97 3.14131 -0.00001 -0.00031 0.00022 -0.00010 3.14121 D98 -0.00182 -0.00000 0.00019 -0.00062 -0.00043 -0.00225 D99 -0.00200 -0.00001 -0.00011 0.00010 -0.00001 -0.00201 D100 3.13806 0.00000 0.00039 -0.00073 -0.00034 3.13772 D101 -3.13629 0.00000 0.00008 0.00000 0.00008 -3.13620 D102 0.01303 0.00000 0.00008 0.00006 0.00014 0.01316 D103 0.00516 -0.00000 -0.00000 -0.00001 -0.00001 0.00515 D104 -3.12871 -0.00000 -0.00001 0.00005 0.00004 -3.12867 D105 3.13753 -0.00000 -0.00005 -0.00012 -0.00017 3.13735 D106 -0.00204 -0.00000 -0.00005 -0.00013 -0.00018 -0.00221 D107 -0.00393 -0.00000 0.00003 -0.00011 -0.00008 -0.00400 D108 3.13970 -0.00000 0.00004 -0.00012 -0.00008 3.13961 D109 -0.00291 0.00000 -0.00002 0.00012 0.00010 -0.00281 D110 -3.14056 -0.00000 -0.00003 0.00007 0.00004 -3.14052 D111 3.13109 0.00000 -0.00001 0.00006 0.00005 3.13114 D112 -0.00655 0.00000 -0.00003 0.00002 -0.00001 -0.00657 D113 0.00046 0.00000 -0.00004 0.00011 0.00008 0.00054 D114 -3.13967 -0.00000 0.00004 -0.00007 -0.00002 -3.13969 D115 3.13999 0.00000 -0.00004 0.00013 0.00008 3.14008 D116 -0.00013 -0.00000 0.00004 -0.00005 -0.00002 -0.00015 D117 -0.00065 -0.00000 0.00001 -0.00011 -0.00010 -0.00075 D118 -3.14064 -0.00000 -0.00008 0.00000 -0.00007 -3.14072 D119 3.13700 0.00000 0.00003 -0.00006 -0.00004 3.13696 D120 -0.00299 -0.00000 -0.00006 0.00005 -0.00001 -0.00300 D121 0.00187 0.00000 0.00001 -0.00000 0.00001 0.00188 D122 -3.14132 0.00000 0.00010 -0.00012 -0.00001 -3.14134 D123 -3.14119 0.00000 -0.00007 0.00018 0.00011 -3.14107 D124 -0.00119 0.00000 0.00002 0.00006 0.00009 -0.00111 Item Value Threshold Converged? Maximum Force 0.000294 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.058289 0.000006 NO RMS Displacement 0.010863 0.000004 NO Predicted change in Energy=-1.044637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754779 -1.708790 2.577804 2 9 0 -3.574351 -1.125044 1.740075 3 9 0 -7.006061 -1.118604 -1.440587 4 8 0 -0.867919 0.273678 -1.256462 5 7 0 -2.123142 2.045332 0.713842 6 7 0 1.547727 -1.020715 0.240084 7 7 0 -1.802556 2.740484 -0.399806 8 7 0 -3.481636 3.763373 0.704159 9 7 0 8.644670 0.961293 -1.674081 10 6 0 -1.559171 -0.214887 -0.133837 11 6 0 -0.888859 -1.565040 0.274427 12 6 0 -1.436370 0.806307 1.022117 13 6 0 -3.035569 -0.462342 -0.472849 14 6 0 -0.811420 -2.528438 -0.912995 15 6 0 0.477573 -1.384037 0.880735 16 6 0 -3.969983 -0.901270 0.466684 17 6 0 -3.512308 -0.259001 -1.770206 18 6 0 2.651803 -0.970514 1.062165 19 6 0 -5.304828 -1.128871 0.173763 20 6 0 -4.843351 -0.473673 -2.115610 21 6 0 -3.124306 2.667090 1.355847 22 6 0 2.407274 -1.312309 2.370094 23 6 0 -5.718636 -0.905529 -1.131122 24 6 0 3.945910 -0.565582 0.494384 25 6 0 -2.648551 3.757946 -0.362576 26 6 0 5.130230 -0.613398 1.246222 27 6 0 4.008165 -0.117725 -0.833759 28 6 0 6.338869 -0.221432 0.694832 29 6 0 5.211740 0.275867 -1.397094 30 6 0 6.386851 0.227240 -0.633769 31 6 0 7.631187 0.631636 -1.207502 32 1 0 -1.530095 -2.005147 1.044115 33 1 0 -0.378084 1.028962 1.180168 34 1 0 -1.861548 0.415551 1.946394 35 1 0 -0.158593 -2.124193 -1.688035 36 1 0 -1.804009 -2.694860 -1.339342 37 1 0 -0.411503 -3.492114 -0.586878 38 1 0 -1.059166 1.230030 -1.318915 39 1 0 -2.805514 0.070225 -2.523410 40 1 0 -5.992600 -1.467899 0.939151 41 1 0 -5.199758 -0.312376 -3.126689 42 1 0 -3.548454 2.296713 2.278747 43 1 0 3.091579 -1.346194 3.205808 44 1 0 -2.654430 4.518895 -1.131014 45 1 0 5.115181 -0.966578 2.271877 46 1 0 3.094776 -0.081827 -1.416719 47 1 0 7.247966 -0.263597 1.285061 48 1 0 5.248090 0.622178 -2.424517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447912 0.000000 3 F 8.759363 4.679027 0.000000 4 O 4.611391 4.273223 6.296756 0.000000 5 N 5.084311 3.634618 6.204431 2.931968 0.000000 6 N 2.562644 5.338215 8.717885 3.122571 4.806284 7 N 5.933141 4.760321 6.561421 2.773542 1.351379 8 N 7.169542 4.997834 6.391808 4.780535 2.190266 9 N 9.351911 12.857439 15.790056 9.546547 11.082557 10 C 3.865114 2.898429 5.673880 1.405991 2.478954 11 C 2.833330 3.090888 6.368731 2.392685 3.840745 12 C 3.680627 2.969267 6.386834 2.408060 1.449783 13 C 5.022634 2.372024 4.139083 2.419604 2.920478 14 C 3.912861 4.079471 6.374917 2.823653 5.028576 15 C 1.749957 4.150136 7.839883 3.020924 4.307219 16 C 5.237585 1.352082 3.592032 3.737985 3.486312 17 C 6.262197 3.616069 3.613015 2.745992 3.661998 18 C 2.537895 6.264858 9.977978 4.394598 5.658335 19 C 6.544812 2.334074 2.345299 4.868146 4.526630 20 C 7.408961 4.111077 2.355612 4.135302 4.663767 21 C 5.974011 3.838028 6.100783 4.200460 1.342045 22 C 1.712039 6.017626 10.157248 5.137525 5.877209 23 C 7.503763 3.590253 1.341132 4.993565 5.003903 24 C 3.978803 7.643237 11.135332 5.190642 6.610478 25 C 7.079103 5.396466 6.628027 4.013703 2.089924 26 C 4.702931 8.733579 12.440408 6.559583 7.743622 27 C 4.975416 8.070555 11.076244 4.909997 6.683323 28 C 6.077818 10.009045 13.544449 7.482679 8.760377 29 C 6.293104 9.433969 12.297199 6.081285 7.835020 30 C 6.766287 10.329054 13.484522 7.281592 8.805764 31 C 8.190917 11.719140 14.743362 8.506782 10.041764 32 H 2.767794 2.331935 6.078314 3.305174 4.106965 33 H 3.275982 3.894787 7.443821 2.597606 2.072605 34 H 3.428800 2.312941 6.347542 3.356444 2.060049 35 H 4.382259 4.941421 6.925335 2.537555 5.197442 36 H 4.781607 3.883458 5.436560 3.113737 5.175600 37 H 3.815189 4.584904 7.060494 3.851993 5.940109 38 H 5.206869 4.607598 6.395033 0.977285 2.434925 39 H 6.470160 4.494118 4.497824 2.323967 3.853113 40 H 6.947686 2.570400 2.610032 5.840904 5.231277 41 H 8.363475 5.194975 2.599168 4.754580 5.456558 42 H 5.886536 3.463995 6.119876 4.876027 2.131581 43 H 2.446732 6.828755 11.117694 6.181704 6.701168 44 H 8.010125 6.398708 7.128388 4.607518 3.131178 45 H 4.433686 8.707232 12.677934 7.055842 7.993271 46 H 4.907016 7.451907 10.153935 3.981837 6.024181 47 H 6.776521 10.866079 14.537451 8.521478 9.668252 48 H 7.116633 9.911210 12.416226 6.236295 8.136935 6 7 8 9 10 6 N 0.000000 7 N 5.077448 0.000000 8 N 6.956820 2.254850 0.000000 9 N 7.613080 10.673979 12.671028 0.000000 10 C 3.231406 2.977280 4.497184 10.386246 0.000000 11 C 2.496882 4.452748 5.941308 10.053219 1.561700 12 C 3.585306 2.428373 3.609494 10.436516 1.547304 13 C 4.671900 3.432747 4.409194 11.827835 1.534899 14 C 3.027935 5.385838 7.023683 10.108170 2.553181 15 C 1.299102 4.883692 6.496333 8.872944 2.558240 16 C 5.523652 4.325611 4.696144 12.929867 2.577550 17 C 5.497766 3.714587 4.722596 12.218448 2.548410 18 C 1.377433 5.979146 7.756090 6.865375 4.442262 19 C 6.853729 5.250409 5.247799 14.225744 3.867807 20 C 6.833332 4.745652 5.268579 13.571322 3.844507 21 C 6.055801 2.198802 1.324469 12.271879 3.602028 22 C 2.315338 6.466850 7.950921 7.773656 4.817332 23 C 7.395505 5.400362 5.492819 14.494287 4.332749 24 C 2.454200 6.691376 8.599552 5.395548 5.551897 25 C 6.388079 1.323754 1.353508 11.708038 4.125831 26 C 3.743335 7.875371 9.675443 4.833126 6.841890 27 C 2.832364 6.490158 8.574686 4.834004 5.612001 28 C 4.878596 8.732353 10.598164 3.511026 7.941396 29 C 4.217400 7.501284 9.599622 3.511629 6.905207 30 C 5.073276 8.569569 10.567938 2.592071 7.973999 31 C 6.467941 9.700265 11.702866 1.163407 9.291504 32 H 3.329949 4.967912 6.099172 10.941398 2.143232 33 H 2.965414 2.730338 4.163606 9.463689 2.160726 34 H 4.074004 3.303552 3.921192 11.125928 2.194595 35 H 2.801220 5.294075 7.171376 9.328336 2.832419 36 H 4.065893 5.515949 6.978474 11.074945 2.768294 37 H 3.260408 6.388686 7.983395 10.150325 3.501800 38 H 3.780506 1.918035 4.047099 9.714051 1.934477 39 H 5.270460 3.556107 4.951130 11.516165 2.710114 40 H 7.585855 6.087672 5.807440 15.065843 4.730395 41 H 7.573998 5.319475 5.851415 13.978572 4.713866 42 H 6.413465 3.227962 2.152878 12.887221 4.010729 43 H 3.359306 7.324886 8.693277 7.744329 5.836314 44 H 7.086982 2.103117 2.150103 11.858377 4.960106 45 H 4.105830 8.290675 9.936571 5.634231 7.134386 46 H 2.453542 5.743119 7.907774 5.652933 4.829359 47 H 5.844479 9.683761 11.475116 3.493946 8.920835 48 H 4.846843 7.635331 9.791008 3.494983 7.230953 11 12 13 14 15 11 C 0.000000 12 C 2.545996 0.000000 13 C 2.526406 2.530184 0.000000 14 C 1.531047 3.905860 3.067461 0.000000 15 C 1.505825 2.912177 3.876065 2.487694 0.000000 16 C 3.157669 3.105401 1.395890 3.811523 4.492800 17 C 3.573338 3.638882 1.397055 3.630420 4.920604 18 C 3.675634 4.457786 5.912758 4.280456 2.220630 19 C 4.438598 4.407900 2.451918 4.830170 5.831044 20 C 4.747774 4.805330 2.442717 4.682393 6.174065 21 C 4.906895 2.534367 3.625652 6.122957 5.441590 22 C 3.914101 4.591207 6.199138 4.755800 2.438664 23 C 5.073191 5.089658 2.797961 5.173218 6.532193 24 C 4.941891 5.579384 7.048918 5.335326 3.584480 25 C 5.642382 3.478352 4.239432 6.572415 6.144792 26 C 6.170855 6.722056 8.346155 6.605513 4.730189 27 C 5.225288 5.825897 7.061388 5.389454 4.124090 28 C 7.363564 7.849695 9.449953 7.683360 5.978378 29 C 6.587885 7.094456 8.331703 6.661601 5.509639 30 C 7.548049 8.017485 9.448990 7.712770 6.309477 31 C 8.922594 9.339289 10.747846 9.019447 7.719966 32 H 1.094211 2.813102 2.635882 2.149560 2.107890 33 H 2.794656 1.092943 3.466797 4.150206 2.577669 34 H 2.768454 1.089842 2.828739 4.236266 3.137775 35 H 2.167302 4.191118 3.537713 1.091002 2.747930 36 H 2.172152 4.239083 2.692895 1.093024 3.442763 37 H 2.164101 4.702728 4.009769 1.093142 2.718149 38 H 3.221825 2.408787 2.736078 3.788434 3.746115 39 H 3.765043 3.871322 2.131045 3.650054 4.947903 40 H 5.147763 5.092949 3.427670 5.603554 6.470980 41 H 5.632104 5.712016 3.427691 5.391556 7.031357 42 H 5.099400 2.874252 3.930232 6.400051 5.631274 43 H 4.948210 5.468463 7.201087 5.796175 3.498632 44 H 6.488973 4.461272 5.038965 7.287600 6.978624 45 H 6.355821 6.901293 8.615248 6.907055 4.859728 46 H 4.574849 5.221876 6.214243 4.636595 3.718037 47 H 8.301991 8.753944 10.434598 8.655325 6.874379 48 H 7.051976 7.522978 8.579289 6.994908 6.140637 16 17 18 19 20 16 C 0.000000 17 C 2.371845 0.000000 18 C 6.648868 6.820912 0.000000 19 C 1.385430 2.783669 8.007641 0.000000 20 C 2.759321 1.391784 8.156129 2.425587 0.000000 21 C 3.773456 4.299391 6.832412 4.534459 4.987035 22 C 6.667933 7.300205 1.373790 8.020850 8.567170 23 C 2.368711 2.386275 8.653264 1.387027 1.386304 24 C 7.923055 7.800473 1.470053 9.273416 9.169058 25 C 4.913466 4.343197 7.244445 5.587884 5.079062 26 C 9.138076 9.160672 2.510779 10.502682 10.525861 27 C 8.121326 7.579868 2.482236 9.421749 8.950931 28 C 10.333763 10.154975 3.780280 11.690622 11.532747 29 C 9.442634 8.748389 3.762272 10.725627 10.108557 30 C 10.476093 9.976034 4.273334 11.797732 11.349209 31 C 11.821161 11.193184 5.701977 13.128129 12.556292 32 H 2.739529 3.859869 4.308024 3.971647 4.827725 33 H 4.139636 4.492985 3.632086 5.471919 5.749667 34 H 2.892932 4.122274 4.803475 4.169369 5.116810 35 H 4.545882 3.838372 4.097915 5.562436 4.985378 36 H 3.342176 3.006217 5.347417 4.122807 3.843678 37 H 4.526063 4.633388 4.296703 5.487087 5.575777 38 H 4.025377 2.904959 4.927801 5.081156 4.225800 39 H 3.352679 1.084097 6.612246 3.867706 2.148234 40 H 2.152969 3.867026 8.659574 1.083415 3.411864 41 H 3.843367 2.165729 8.923376 3.401571 1.084123 42 H 3.699777 4.788214 7.113229 4.387532 5.353706 43 H 7.587253 8.339906 2.220303 8.929736 9.593847 44 H 5.801853 4.896204 7.943535 6.373720 5.539543 45 H 9.263001 9.553673 2.744385 10.630381 10.893363 46 H 7.357276 6.618906 2.670366 8.612740 7.978462 47 H 11.265822 11.185624 4.655548 12.631560 12.562191 48 H 9.780225 8.828883 4.629722 11.008238 10.155466 21 22 23 24 25 21 C 0.000000 22 C 6.889317 0.000000 23 C 5.067462 8.857448 0.000000 24 C 7.821780 2.538364 9.806185 0.000000 25 C 2.090285 7.663964 5.635963 7.931847 0.000000 26 C 8.883186 3.027550 11.110131 1.403625 9.066771 27 C 7.963776 3.775521 9.763181 1.403002 7.717170 28 C 9.916259 4.410665 12.214153 2.425876 9.885711 29 C 9.098698 4.957725 10.997252 2.426530 8.659058 30 C 10.018660 5.218279 12.168538 2.803478 9.704531 31 C 11.242530 6.623246 13.438247 4.232141 10.777790 32 H 4.946563 4.212021 4.846100 5.688689 6.036801 33 H 3.202509 3.828276 6.132357 4.659377 3.870715 34 H 2.648157 4.624701 5.108178 6.066096 4.137914 35 H 6.404457 4.869419 5.719211 4.902975 6.523519 36 H 6.144733 5.779816 4.309218 6.399839 6.580732 37 H 7.004947 4.630414 5.928937 5.359175 7.590657 38 H 3.672098 5.664670 5.128990 5.618101 3.135457 39 H 4.679100 7.282235 3.372958 7.422469 4.277047 40 H 5.049641 8.522305 2.162717 9.989293 6.339291 41 H 5.768695 9.438295 2.145542 9.839691 5.542246 42 H 1.081122 6.964487 5.156670 8.218405 3.149860 43 H 7.626666 1.080666 9.829702 2.948060 8.469635 44 H 3.135992 8.478299 6.230066 8.488717 1.081468 45 H 9.051619 2.731655 11.355867 2.165058 9.462400 46 H 7.343069 4.040631 8.856426 2.147268 6.988626 47 H 10.778588 5.070443 13.205407 3.408803 10.808727 48 H 9.411155 5.899218 11.147907 3.409755 8.743088 26 27 28 29 30 26 C 0.000000 27 C 2.414756 0.000000 28 C 1.385091 2.789180 0.000000 29 C 2.790081 1.385948 2.427731 0.000000 30 C 2.412496 2.411875 1.403135 1.402111 0.000000 31 C 3.718287 3.718537 2.452893 2.452803 1.428664 32 H 6.807184 6.145006 8.076153 7.524284 8.395051 33 H 5.748325 4.960844 6.849562 6.201255 7.049643 34 H 7.101686 6.516684 8.319796 7.824949 8.644581 35 H 6.234101 4.702932 7.177435 5.889432 7.034454 36 H 7.687737 6.377978 8.749982 7.619008 8.725061 37 H 6.508307 5.566050 7.609709 6.817256 7.749413 38 H 6.948869 5.265896 7.803386 6.343563 7.544413 39 H 8.812122 7.022568 9.698550 8.098594 9.385891 40 H 11.159830 10.246047 12.396713 11.577391 12.593584 41 H 11.221480 9.491114 12.155336 10.570563 11.864035 42 H 9.211646 8.521719 10.325163 9.712704 10.558207 43 H 2.921141 4.320575 4.256171 5.320984 5.298761 44 H 9.622506 8.122609 10.328787 8.941517 10.020495 45 H 1.084864 3.404557 2.130664 3.874834 3.388971 46 H 3.393655 1.084163 3.873277 2.147059 3.397983 47 H 2.146782 3.873886 1.084715 3.410453 2.159711 48 H 3.874902 2.148344 3.410544 1.084828 2.158594 31 32 33 34 35 31 C 0.000000 32 H 9.795484 0.000000 33 H 8.367035 3.248301 0.000000 34 H 10.005288 2.604562 1.778775 0.000000 35 H 8.276846 3.059385 4.268156 4.749677 0.000000 36 H 10.005293 2.496317 4.716783 4.524824 1.776132 37 H 9.059545 2.474360 4.854246 4.877494 1.774182 38 H 8.711643 4.033863 2.598021 3.459688 3.492577 39 H 10.534302 4.319849 4.530792 4.581427 3.538292 40 H 13.950761 4.495954 6.149406 4.650539 6.431832 41 H 13.007982 5.807538 6.602782 6.116346 5.546688 42 H 11.828389 4.909591 3.586825 2.548506 6.838927 43 H 6.633036 5.144610 4.667242 5.405861 5.926095 44 H 10.995934 6.968388 4.764760 5.190042 7.118293 45 H 4.581556 6.837084 5.945585 7.119759 6.695795 46 H 4.596937 5.580707 4.476431 6.010247 3.850881 47 H 2.676037 8.952397 7.735525 9.158703 8.195013 48 H 2.675887 8.054690 6.694256 8.348324 6.108779 36 37 38 39 40 36 H 0.000000 37 H 1.772256 0.000000 38 H 3.994994 4.822240 0.000000 39 H 3.170288 4.708684 2.417786 0.000000 40 H 4.923541 6.129833 6.059410 4.951028 0.000000 41 H 4.516852 6.284008 4.774051 2.498546 4.300568 42 H 6.406985 7.180724 4.503059 5.345084 4.684087 43 H 6.814989 5.591156 6.658734 8.343014 9.363485 44 H 7.266697 8.336851 3.660165 4.663931 7.160353 45 H 7.993939 6.715284 7.472713 9.317035 11.198673 46 H 5.552660 4.961117 4.357267 6.005107 9.489559 47 H 9.733283 8.520266 8.832896 10.755851 13.299721 48 H 7.868446 7.234314 6.432209 8.073101 11.917877 41 42 43 44 45 41 H 0.000000 42 H 6.225181 0.000000 43 H 10.484062 7.630219 0.000000 44 H 5.813999 4.166994 9.285683 0.000000 45 H 11.660637 9.257845 2.260819 10.101334 0.000000 46 H 8.472098 7.965327 4.792326 7.368965 4.297739 47 H 13.206503 11.140255 4.704980 11.259090 2.452908 48 H 10.513037 10.114541 6.342365 8.905469 4.959630 46 47 48 46 H 0.000000 47 H 4.957987 0.000000 48 H 2.479524 4.306399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737665 0.0624986 0.0595164 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0624237451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.001001 -0.000067 -0.000942 Rot= 1.000000 -0.000092 -0.000011 -0.000045 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1624 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2511 994. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20976368 A.U. after 9 cycles NFock= 9 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 0.000028835 -0.000012635 -0.000082177 2 9 -0.000026428 -0.000015120 -0.000003440 3 9 0.000018024 0.000019109 0.000010364 4 8 0.000061027 0.000080636 -0.000010922 5 7 -0.000026782 -0.000001744 0.000124931 6 7 -0.000053759 -0.000065962 0.000024300 7 7 -0.000305268 0.000024440 -0.000144531 8 7 0.000274553 -0.000173203 -0.000048064 9 7 0.000004683 0.000003637 -0.000024109 10 6 -0.000037491 0.000088861 0.000024250 11 6 0.000003418 -0.000118380 0.000040218 12 6 0.000112240 0.000037950 0.000116683 13 6 -0.000040480 0.000022475 -0.000036159 14 6 -0.000010389 -0.000103109 -0.000067142 15 6 -0.000104599 0.000100094 0.000072846 16 6 -0.000072789 -0.000031106 0.000046872 17 6 -0.000038475 0.000040237 -0.000034675 18 6 -0.000016501 -0.000020098 0.000089337 19 6 0.000078221 0.000013223 0.000080610 20 6 -0.000008855 -0.000004145 0.000001064 21 6 -0.000155222 -0.000257471 0.000289568 22 6 0.000077746 0.000026850 0.000000586 23 6 -0.000015669 -0.000015785 -0.000066538 24 6 0.000054963 -0.000045808 0.000078207 25 6 0.000160809 0.000345365 -0.000254161 26 6 0.000076833 0.000016827 0.000044607 27 6 0.000054086 0.000067650 -0.000218191 28 6 -0.000034044 -0.000057344 0.000128385 29 6 -0.000069425 -0.000003203 -0.000027627 30 6 -0.000005818 0.000025550 -0.000102906 31 6 -0.000059866 -0.000013607 0.000062606 32 1 0.000045573 0.000000435 -0.000020108 33 1 -0.000004306 0.000021370 0.000035460 34 1 -0.000006403 0.000005773 -0.000048932 35 1 -0.000000729 -0.000007287 -0.000002446 36 1 0.000047119 -0.000017255 0.000001423 37 1 -0.000011618 0.000010567 -0.000018976 38 1 -0.000037521 0.000026895 -0.000050876 39 1 -0.000007153 0.000021831 0.000009141 40 1 -0.000016337 -0.000008935 0.000008930 41 1 -0.000009909 0.000006214 -0.000023395 42 1 -0.000006905 -0.000044855 0.000014870 43 1 0.000041110 -0.000018531 0.000009477 44 1 0.000012190 0.000010126 -0.000039844 45 1 0.000007679 0.000008014 0.000010978 46 1 0.000045584 0.000012570 0.000003383 47 1 -0.000000146 -0.000013327 0.000033736 48 1 -0.000021809 0.000012211 -0.000037614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345365 RMS 0.000080945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333533 RMS 0.000060565 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= -7.72D-06 DEPred=-1.04D-05 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 4.2426D-01 1.1675D-01 Trust test= 7.39D-01 RLast= 3.89D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00312 0.00364 0.00626 0.00695 0.00780 Eigenvalues --- 0.00968 0.01143 0.01277 0.01478 0.01663 Eigenvalues --- 0.01692 0.01693 0.01707 0.01782 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02344 0.02472 0.02508 Eigenvalues --- 0.02554 0.02716 0.03000 0.03840 0.04783 Eigenvalues --- 0.04928 0.05140 0.05511 0.05594 0.05665 Eigenvalues --- 0.05819 0.06600 0.07565 0.09277 0.12789 Eigenvalues --- 0.14304 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16053 0.16155 0.16838 Eigenvalues --- 0.17125 0.18747 0.18887 0.21863 0.22265 Eigenvalues --- 0.22527 0.22915 0.23305 0.23579 0.23751 Eigenvalues --- 0.24132 0.24515 0.24669 0.24901 0.24983 Eigenvalues --- 0.24997 0.25000 0.25000 0.25102 0.25552 Eigenvalues --- 0.26070 0.27436 0.29021 0.29150 0.29297 Eigenvalues --- 0.30658 0.31663 0.32971 0.33156 0.34421 Eigenvalues --- 0.34444 0.34509 0.34537 0.34787 0.34949 Eigenvalues --- 0.35308 0.35397 0.35403 0.35477 0.35486 Eigenvalues --- 0.35527 0.35606 0.35772 0.35827 0.35916 Eigenvalues --- 0.36178 0.39592 0.41029 0.41572 0.42286 Eigenvalues --- 0.42812 0.42942 0.44366 0.45253 0.46044 Eigenvalues --- 0.46389 0.46619 0.47308 0.47364 0.47533 Eigenvalues --- 0.47815 0.48015 0.48412 0.49391 0.51888 Eigenvalues --- 0.52851 0.52947 0.55328 0.56501 0.60325 Eigenvalues --- 0.62056 0.64727 1.25702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.70700633D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14916 0.20571 -0.06188 -0.17125 -0.04910 RFO-DIIS coefs: -0.07264 Iteration 1 RMS(Cart)= 0.00609831 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00001 -0.00075 0.00034 -0.00041 3.30653 R2 3.23528 0.00003 -0.00034 0.00041 0.00007 3.23535 R3 2.55506 -0.00001 -0.00042 0.00030 -0.00012 2.55495 R4 2.53437 -0.00002 0.00055 -0.00043 0.00012 2.53449 R5 2.65694 0.00010 0.00033 -0.00004 0.00029 2.65723 R6 1.84680 0.00004 0.00007 0.00002 0.00009 1.84689 R7 2.55374 0.00027 -0.00031 0.00059 0.00028 2.55402 R8 2.73969 -0.00004 0.00037 -0.00022 0.00015 2.73985 R9 2.53610 -0.00009 -0.00019 -0.00003 -0.00022 2.53588 R10 2.45495 0.00001 0.00039 -0.00031 0.00008 2.45503 R11 2.60297 0.00011 -0.00019 0.00017 -0.00002 2.60295 R12 2.50153 -0.00009 0.00006 -0.00013 -0.00007 2.50146 R13 2.50288 0.00014 0.00013 0.00006 0.00019 2.50307 R14 2.55776 0.00010 -0.00009 0.00006 -0.00003 2.55773 R15 2.19852 0.00001 0.00003 -0.00007 -0.00004 2.19848 R16 2.95119 0.00023 -0.00115 0.00134 0.00019 2.95137 R17 2.92398 -0.00001 -0.00033 0.00021 -0.00013 2.92385 R18 2.90054 0.00013 -0.00024 0.00023 -0.00002 2.90052 R19 2.89326 0.00014 -0.00020 0.00033 0.00013 2.89339 R20 2.84560 0.00007 -0.00010 0.00023 0.00013 2.84572 R21 2.06776 -0.00004 0.00011 -0.00008 0.00002 2.06778 R22 2.06536 0.00000 0.00004 -0.00002 0.00002 2.06538 R23 2.05950 -0.00004 0.00004 0.00001 0.00005 2.05955 R24 2.63785 0.00009 0.00016 -0.00002 0.00014 2.63799 R25 2.64005 0.00006 -0.00024 0.00012 -0.00012 2.63993 R26 2.06169 -0.00000 0.00006 -0.00011 -0.00005 2.06164 R27 2.06552 -0.00004 0.00002 -0.00002 -0.00001 2.06551 R28 2.06574 -0.00002 0.00004 -0.00004 0.00001 2.06574 R29 2.61808 -0.00005 0.00016 -0.00018 -0.00002 2.61807 R30 2.63009 0.00001 0.00017 -0.00007 0.00011 2.63020 R31 2.04865 -0.00000 -0.00001 0.00001 0.00001 2.04865 R32 2.59609 -0.00006 0.00020 -0.00019 0.00001 2.59609 R33 2.77800 0.00006 -0.00014 0.00020 0.00006 2.77805 R34 2.62110 0.00007 -0.00021 0.00023 0.00002 2.62112 R35 2.04736 0.00002 -0.00004 0.00005 0.00000 2.04736 R36 2.61973 -0.00000 -0.00017 0.00007 -0.00010 2.61963 R37 2.04870 0.00003 -0.00009 0.00008 -0.00001 2.04869 R38 2.04302 0.00003 -0.00006 0.00013 0.00007 2.04310 R39 2.04216 0.00004 -0.00007 0.00009 0.00001 2.04218 R40 2.65247 0.00004 0.00007 -0.00007 -0.00000 2.65246 R41 2.65129 0.00020 -0.00038 0.00041 0.00003 2.65132 R42 2.04368 0.00004 -0.00007 0.00015 0.00008 2.04375 R43 2.61744 -0.00010 0.00014 -0.00023 -0.00009 2.61735 R44 2.05010 0.00001 -0.00005 0.00011 0.00006 2.05015 R45 2.61906 -0.00010 0.00022 -0.00022 -0.00000 2.61906 R46 2.04877 -0.00004 0.00008 -0.00009 -0.00001 2.04876 R47 2.65154 0.00014 -0.00019 0.00024 0.00005 2.65159 R48 2.04981 0.00002 -0.00006 0.00008 0.00003 2.04984 R49 2.64961 0.00004 -0.00006 0.00002 -0.00004 2.64957 R50 2.05003 0.00004 -0.00011 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Maximum Force 0.000334 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.022476 0.000006 NO RMS Displacement 0.006098 0.000004 NO Predicted change in Energy=-2.831123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752165 -1.708544 2.574169 2 9 0 -3.567864 -1.130641 1.740111 3 9 0 -7.010543 -1.118299 -1.428694 4 8 0 -0.871528 0.273947 -1.262655 5 7 0 -2.122793 2.045091 0.710309 6 7 0 1.548597 -1.020681 0.237873 7 7 0 -1.809370 2.737877 -0.407029 8 7 0 -3.478484 3.764871 0.706934 9 7 0 8.648381 0.959089 -1.667500 10 6 0 -1.559794 -0.214948 -0.138149 11 6 0 -0.888190 -1.565034 0.268580 12 6 0 -1.434212 0.806606 1.017098 13 6 0 -3.037092 -0.462478 -0.473122 14 6 0 -0.808556 -2.526807 -0.920103 15 6 0 0.477312 -1.383516 0.876994 16 6 0 -3.968042 -0.904096 0.468697 17 6 0 -3.518299 -0.256294 -1.768308 18 6 0 2.651394 -0.970163 1.061630 19 6 0 -5.303754 -1.131640 0.179747 20 6 0 -4.850430 -0.470967 -2.109717 21 6 0 -3.119333 2.668487 1.357653 22 6 0 2.404961 -1.311710 2.369272 23 6 0 -5.722042 -0.905537 -1.123242 24 6 0 3.946508 -0.565751 0.495700 25 6 0 -2.652473 3.757513 -0.365259 26 6 0 5.129034 -0.610158 1.250564 27 6 0 4.011584 -0.121688 -0.833599 28 6 0 6.338613 -0.218792 0.700932 29 6 0 5.216172 0.271319 -1.395173 30 6 0 6.389471 0.225985 -0.628899 31 6 0 7.634832 0.629896 -1.200791 32 1 0 -1.529512 -2.007177 1.037047 33 1 0 -0.375609 1.029998 1.172025 34 1 0 -1.856531 0.415951 1.942756 35 1 0 -0.155446 -2.120808 -1.693951 36 1 0 -1.800516 -2.693796 -1.347683 37 1 0 -0.407875 -3.490496 -0.594952 38 1 0 -1.065612 1.229706 -1.326205 39 1 0 -2.814323 0.075135 -2.523189 40 1 0 -5.988781 -1.472790 0.946655 41 1 0 -5.210330 -0.307441 -3.119195 42 1 0 -3.538191 2.299906 2.283729 43 1 0 3.088058 -1.345839 3.205974 44 1 0 -2.662332 4.517442 -1.134722 45 1 0 5.111828 -0.960028 2.277349 46 1 0 3.099618 -0.088243 -1.418914 47 1 0 7.246279 -0.258295 1.293568 48 1 0 5.254645 0.614653 -2.423537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437598 0.000000 3 F 8.753910 4.679051 0.000000 4 O 4.613878 4.273137 6.297097 0.000000 5 N 5.082237 3.637856 6.202618 2.931757 0.000000 6 N 2.562370 5.333572 8.720428 3.128043 4.806377 7 N 5.934616 4.761086 6.554852 2.771749 1.351529 8 N 7.165419 5.004146 6.393880 4.781428 2.189876 9 N 9.351912 12.853616 15.797927 9.553114 11.083842 10 C 3.864279 2.898052 5.673819 1.406144 2.478835 11 C 2.833214 3.087840 6.368950 2.393075 3.840882 12 C 3.678410 2.971220 6.386128 2.407823 1.449864 13 C 5.019674 2.372037 4.139026 2.419783 2.919649 14 C 3.913482 4.079192 6.380220 2.822327 5.028689 15 C 1.749740 4.143956 7.839293 3.024012 4.306236 16 C 5.230727 1.352020 3.592045 3.738150 3.487266 17 C 6.261230 3.616068 3.613055 2.746313 3.658873 18 C 2.537727 6.258216 9.978813 4.400124 5.657565 19 C 6.537601 2.334106 2.345291 4.868349 4.526768 20 C 7.406717 4.111122 2.355615 4.135707 4.660805 21 C 5.968820 3.844584 6.102868 4.201484 1.341928 22 C 1.712074 6.008600 10.154491 5.142041 5.875442 23 C 7.498734 3.590257 1.341196 4.993806 5.002270 24 C 3.978673 7.637634 11.138473 5.197151 6.610519 25 C 7.078812 5.400424 6.625498 4.014015 2.090407 26 C 4.702698 8.726202 12.442104 6.565413 7.741525 27 C 4.975421 8.067837 11.083080 4.917865 6.686490 28 C 6.077565 10.002483 13.547856 7.488966 8.759032 29 C 6.293083 9.431584 12.305475 6.089143 7.838349 30 C 6.766186 10.324784 13.491003 7.288762 8.806887 31 C 8.190832 11.715323 14.751106 8.514029 10.043222 32 H 2.767305 2.327551 6.075498 3.305313 4.108480 33 H 3.276812 3.896354 7.443203 2.597155 2.072738 34 H 3.423077 2.315528 6.347003 3.356345 2.060077 35 H 4.382986 4.941438 6.933091 2.536462 5.196694 36 H 4.782032 3.886058 5.443633 3.110908 5.176509 37 H 3.816330 4.583336 7.065244 3.851211 5.940317 38 H 5.210619 4.608123 6.392640 0.977334 2.435134 39 H 6.471817 4.494157 4.497830 2.324419 3.848954 40 H 6.938640 2.570501 2.609970 5.841097 5.232324 41 H 8.362346 5.195017 2.599241 4.754993 5.452742 42 H 5.878706 3.473479 6.125638 4.877749 2.131650 43 H 2.446861 6.818824 11.113670 6.186329 6.699232 44 H 8.011090 6.401991 7.124250 4.607667 3.131734 45 H 4.433401 8.697976 12.677211 7.060798 7.989123 46 H 4.907202 7.451265 10.162503 3.990689 6.029782 47 H 6.776185 10.858457 14.539853 8.527389 9.665676 48 H 7.116646 9.910534 12.426894 6.244496 8.142097 6 7 8 9 10 6 N 0.000000 7 N 5.081201 0.000000 8 N 6.956513 2.254235 0.000000 9 N 7.612941 10.682577 12.671670 0.000000 10 C 3.233062 2.975526 4.498277 10.388653 0.000000 11 C 2.497037 4.451973 5.942194 10.053148 1.561799 12 C 3.583758 2.428721 3.609235 10.434989 1.547236 13 C 4.673933 3.428402 4.411104 11.832061 1.534890 14 C 3.027456 5.383471 7.025737 10.106618 2.553528 15 C 1.299144 4.885029 6.494854 8.872915 2.558489 16 C 5.522697 4.323277 4.700604 12.930930 2.577373 17 C 5.502953 3.706558 4.722094 12.227650 2.548504 18 C 1.377421 5.983723 7.753823 6.865422 4.443414 19 C 6.853496 5.246731 5.252176 14.228336 3.867638 20 C 6.838195 4.737496 5.268594 13.581551 3.844595 21 C 6.054209 2.198846 1.324569 12.269992 3.603302 22 C 2.315366 6.470517 7.946696 7.773824 4.817606 23 C 7.397843 5.394109 5.495070 14.501107 4.332624 24 C 2.454264 6.697687 8.598222 5.395570 5.553754 25 C 6.390924 1.323717 1.353495 11.714791 4.126254 26 C 3.743474 7.880254 9.670873 4.833574 6.842889 27 C 2.832410 6.499429 8.577861 4.833566 5.615389 28 C 4.878699 8.738370 10.594575 3.511680 7.942852 29 C 4.217488 7.511230 9.603166 3.511019 6.908710 30 C 5.073414 8.577868 10.568098 2.592067 7.976594 31 C 6.468107 9.709098 11.703558 1.163386 9.294305 32 H 3.329656 4.967817 6.101147 10.940878 2.143382 33 H 2.963190 2.732386 4.162172 9.460461 2.160726 34 H 4.070066 3.303794 3.920874 11.121246 2.194596 35 H 2.801068 5.291356 7.172729 9.327048 2.832846 36 H 4.065693 5.512529 6.982221 11.073631 2.768684 37 H 3.259043 6.386871 7.985230 10.147164 3.502114 38 H 3.787436 1.916413 4.047551 9.723753 1.934611 39 H 5.278196 3.546583 4.948632 11.528537 2.710426 40 H 7.584118 6.085199 5.813101 15.066332 4.730211 41 H 7.580350 5.310022 5.849981 13.991976 4.713980 42 H 6.409933 3.228129 2.153130 12.881093 4.012984 43 H 3.359359 7.329074 8.688155 7.744716 5.836488 44 H 7.091315 2.103314 2.150387 11.869202 4.960268 45 H 4.106063 8.293574 9.928964 5.634896 7.134445 46 H 2.453579 5.754044 7.914363 5.652210 4.833894 47 H 5.844596 9.688853 11.469550 3.495116 8.921806 48 H 4.846877 7.646875 9.797514 3.493948 7.235179 11 12 13 14 15 11 C 0.000000 12 C 2.546193 0.000000 13 C 2.526565 2.529931 0.000000 14 C 1.531116 3.905872 3.070443 0.000000 15 C 1.505893 2.910359 3.875843 2.487997 0.000000 16 C 3.156324 3.106050 1.395965 3.813701 4.489736 17 C 3.574799 3.637535 1.396990 3.635573 4.922719 18 C 3.675793 4.455454 5.913720 4.280381 2.220717 19 C 4.437672 4.408096 2.451892 4.833526 5.828407 20 C 4.748961 4.804135 2.442685 4.688113 6.175599 21 C 4.907829 2.534208 3.627871 6.125271 5.439266 22 C 3.914323 4.588561 6.198091 4.756379 2.438827 23 C 5.073286 5.089005 2.797841 5.178043 6.531569 24 C 4.942110 5.577398 7.051237 5.334873 3.584612 25 C 5.643046 3.478926 4.238855 6.572714 6.145643 26 C 6.171147 6.718476 8.347365 6.606081 4.730344 27 C 5.225498 5.826105 7.066110 5.387562 4.124247 28 C 7.363829 7.846542 9.452070 7.683535 5.978497 29 C 6.588133 7.094588 8.336966 6.659770 5.509810 30 C 7.548348 8.016011 9.452953 7.711955 6.309661 31 C 8.922929 9.337976 10.752336 9.018556 7.720175 32 H 1.094224 2.815467 2.634292 2.149472 2.107585 33 H 2.795201 1.092953 3.466624 4.149133 2.576736 34 H 2.768547 1.089866 2.828750 4.237220 3.133808 35 H 2.167331 4.189842 3.541802 1.090975 2.748407 36 H 2.172268 4.240187 2.696805 1.093021 3.443040 37 H 2.164207 4.702888 4.012046 1.093144 2.718372 38 H 3.222638 2.409554 2.734588 3.787134 3.750151 39 H 3.767508 3.869546 2.131064 3.655556 4.952148 40 H 5.146293 5.093595 3.427676 5.606289 6.467085 41 H 5.633778 5.710437 3.427638 5.397889 7.033970 42 H 5.101088 2.874200 3.934729 6.404109 5.627679 43 H 4.948422 5.465814 7.199551 5.796792 3.498794 44 H 6.489480 4.461939 5.037635 7.287248 6.980377 45 H 6.356209 6.896366 8.614960 6.908650 4.859946 46 H 4.575058 5.224033 6.220432 4.633489 3.718254 47 H 8.302274 8.749936 10.436024 8.656030 6.874487 48 H 7.052159 7.524335 8.585874 6.992245 6.140773 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.646268 6.825194 0.000000 19 C 1.385422 2.783703 8.005509 0.000000 20 C 2.759425 1.391840 8.159902 2.425621 0.000000 21 C 3.778082 4.299436 6.828521 4.538736 4.987537 22 C 6.662846 7.301951 1.373794 8.015656 8.567899 23 C 2.368709 2.386233 8.654032 1.387036 1.386251 24 C 7.921826 7.806718 1.470083 9.272940 9.175146 25 C 4.914958 4.339222 7.246927 5.588394 5.074859 26 C 9.135344 9.165979 2.510776 10.500555 10.530933 27 C 8.122966 7.588869 2.482321 9.424563 8.960232 28 C 10.332025 10.161559 3.780244 11.689724 11.539412 29 C 9.444861 8.758344 3.762345 10.729283 10.119191 30 C 10.476635 9.984726 4.273391 11.799515 11.358430 31 C 11.822310 11.202666 5.702051 13.130723 12.566615 32 H 2.736099 3.858870 4.307666 3.968177 4.826029 33 H 4.140165 4.491838 3.629818 5.472103 5.748630 34 H 2.893761 4.121333 4.797821 4.169722 5.115916 35 H 4.548991 3.845871 4.098239 5.567250 4.993767 36 H 3.346705 3.011498 5.347449 4.128687 3.850148 37 H 4.527207 4.638056 4.295983 5.489444 5.581072 38 H 4.024785 2.901607 4.935313 5.079931 4.222680 39 H 3.352812 1.084100 6.619490 3.867744 2.148236 40 H 2.152961 3.867063 8.655546 1.083417 3.411877 41 H 3.843467 2.165751 8.928897 3.401625 1.084119 42 H 3.707391 4.790987 7.106184 4.395391 5.357432 43 H 7.581318 8.341136 2.220364 8.923365 9.593829 44 H 5.802491 4.891080 7.948173 6.373152 5.533770 45 H 9.258423 9.557284 2.744414 10.626087 10.896426 46 H 7.360741 6.629264 2.670541 8.617485 7.989176 47 H 11.263147 11.191570 4.655483 12.629595 12.568133 48 H 9.784150 8.840386 4.629789 11.013920 10.168068 21 22 23 24 25 21 C 0.000000 22 C 6.883543 0.000000 23 C 5.069771 8.854988 0.000000 24 C 7.818528 2.538324 9.809041 0.000000 25 C 2.091020 7.665006 5.633900 7.935895 0.000000 26 C 8.876741 3.027252 11.111617 1.403623 9.068588 27 C 7.964712 3.775681 9.769431 1.403019 7.725102 28 C 9.910621 4.410379 12.217145 2.425834 9.888751 29 C 9.099731 4.957815 11.004701 2.426548 8.667747 30 C 10.016464 5.218222 12.174295 2.803504 9.710713 31 C 11.240710 6.623196 13.445060 4.232184 10.784653 32 H 4.948955 4.211720 4.843321 5.688371 6.038142 33 H 3.201113 3.827345 6.131793 4.656665 3.871265 34 H 2.647817 4.618121 5.107724 6.060773 4.138418 35 H 6.405799 4.870329 5.726219 4.902938 6.523436 36 H 6.149163 5.780308 4.315855 6.399604 6.581063 37 H 7.006978 4.630959 5.933083 5.357640 7.591088 38 H 3.673004 5.670998 5.126675 5.627109 3.135499 39 H 4.677547 7.287005 3.372892 7.431909 4.271155 40 H 5.054980 8.514969 2.162730 9.986794 6.340989 41 H 5.768066 9.440576 2.145552 9.847938 5.536303 42 H 1.081161 6.955009 5.162511 8.211563 3.150596 43 H 7.619896 1.080674 9.826181 2.948060 8.470632 44 H 3.136784 8.481417 6.226608 8.495522 1.081508 45 H 9.042343 2.731164 11.355162 2.165109 9.461656 46 H 7.347397 4.041011 8.864370 2.147321 6.999041 47 H 10.771076 5.070028 13.207469 3.408755 10.810353 48 H 9.414837 5.899372 11.157482 3.409769 8.754233 26 27 28 29 30 26 C 0.000000 27 C 2.414753 0.000000 28 C 1.385044 2.789136 0.000000 29 C 2.790075 1.385948 2.427703 0.000000 30 C 2.412512 2.411872 1.403162 1.402092 0.000000 31 C 3.718319 3.718553 2.452958 2.452810 1.428681 32 H 6.806871 6.144764 8.075810 7.524061 8.394801 33 H 5.744334 4.959472 6.845596 6.199525 7.046706 34 H 7.094374 6.513983 8.312967 7.822136 8.639794 35 H 6.235219 4.701151 7.178157 5.887768 7.034039 36 H 7.688374 6.376561 8.750309 7.617616 8.724544 37 H 6.508428 5.562143 7.609104 6.813333 7.747083 38 H 6.956901 5.277010 7.812169 6.354846 7.554598 39 H 8.820870 7.034661 9.708635 8.111704 9.397920 40 H 11.155371 10.247052 12.393448 11.579164 12.593225 41 H 11.228930 9.502744 12.164675 10.583910 11.876089 42 H 9.200907 8.519445 10.315055 9.710219 10.551920 43 H 2.920691 4.320832 4.255770 5.321148 5.298698 44 H 9.627421 8.133471 10.335306 8.953670 10.030333 45 H 1.084893 3.404607 2.130616 3.874858 3.388993 46 H 3.393676 1.084156 3.873227 2.147010 3.397940 47 H 2.146715 3.873856 1.084729 3.410448 2.159752 48 H 3.874914 2.148326 3.410560 1.084846 2.158615 31 32 33 34 35 31 C 0.000000 32 H 9.795268 0.000000 33 H 8.364060 3.251791 0.000000 34 H 10.000681 2.607450 1.778823 0.000000 35 H 8.276352 3.059300 4.264958 4.749154 0.000000 36 H 10.004714 2.496362 4.716560 4.527765 1.776084 37 H 9.057030 2.474212 4.853670 4.878410 1.774137 38 H 8.721996 4.034548 2.599450 3.460327 3.491358 39 H 10.547100 4.319958 4.529204 4.580195 3.546749 40 H 13.951188 4.492084 6.149995 4.651349 6.435878 41 H 13.021407 5.806192 6.601351 6.115113 5.556210 42 H 11.822320 4.913244 3.584756 2.548241 6.841609 43 H 6.632967 5.144275 4.666749 5.398943 5.927069 44 H 11.006769 6.969254 4.765757 5.190608 7.117835 45 H 4.581579 6.836832 5.940868 7.110787 6.697970 46 H 4.596898 5.580582 4.476676 6.009862 3.847389 47 H 2.676132 8.952034 7.730955 9.150804 8.196326 48 H 2.675935 8.054466 6.693306 8.347025 6.106073 36 37 38 39 40 36 H 0.000000 37 H 1.772226 0.000000 38 H 3.991794 4.821582 0.000000 39 H 3.174366 4.714108 2.413254 0.000000 40 H 4.929139 6.131411 6.058628 4.951069 0.000000 41 H 4.523248 6.290247 4.770359 2.498487 4.300600 42 H 6.414338 7.184319 4.504509 5.346031 4.693228 43 H 6.815492 5.591792 6.665362 8.347489 9.354659 44 H 7.265675 8.336725 3.659971 4.656719 7.161024 45 H 7.995456 6.717179 7.479392 9.324194 11.191836 46 H 5.550252 4.955476 4.369751 6.018372 9.492728 47 H 9.734084 8.520546 8.841091 10.765432 13.295193 48 H 7.866295 7.229115 6.444228 8.087599 11.921839 41 42 43 44 45 41 H 0.000000 42 H 6.227832 0.000000 43 H 10.485670 7.619001 0.000000 44 H 5.806025 4.167781 9.289063 0.000000 45 H 11.665997 9.243919 2.259831 10.103586 0.000000 46 H 8.484941 7.967015 4.792835 7.381948 4.297832 47 H 13.215219 11.127876 4.704344 11.264317 2.452781 48 H 10.528528 10.114959 6.342635 8.920277 4.959672 46 47 48 46 H 0.000000 47 H 4.957952 0.000000 48 H 2.479410 4.306451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740646 0.0624780 0.0594885 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9946964594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000281 -0.000578 0.000642 Rot= 1.000000 0.000022 -0.000015 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3549 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3164 598. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20976658 A.U. after 8 cycles NFock= 8 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 0.000018150 0.000015862 0.000047971 2 9 -0.000036095 0.000013565 0.000032518 3 9 0.000058805 0.000011293 0.000011503 4 8 0.000066180 -0.000056083 0.000024504 5 7 -0.000117051 -0.000106640 -0.000164822 6 7 -0.000082960 0.000033324 -0.000005260 7 7 0.000064376 0.000085073 0.000038660 8 7 0.000020237 -0.000035217 0.000053707 9 7 0.000071766 0.000021678 0.000013869 10 6 0.000003321 0.000122426 -0.000070388 11 6 0.000023176 -0.000131829 0.000073249 12 6 0.000053978 0.000040757 0.000072899 13 6 -0.000017329 -0.000046017 0.000023278 14 6 -0.000004243 -0.000044297 -0.000052849 15 6 -0.000022844 -0.000014122 -0.000043032 16 6 -0.000085054 -0.000007835 -0.000040805 17 6 -0.000068512 0.000014555 -0.000066007 18 6 0.000019056 -0.000034961 0.000067242 19 6 0.000098642 -0.000000758 0.000094062 20 6 0.000045357 0.000018216 -0.000000549 21 6 -0.000000310 0.000093169 0.000179983 22 6 0.000020096 -0.000006882 -0.000040454 23 6 -0.000098914 -0.000004049 -0.000055421 24 6 0.000027860 -0.000018771 0.000067267 25 6 -0.000011553 -0.000037997 -0.000060787 26 6 0.000052705 -0.000005150 0.000071721 27 6 0.000057137 0.000059428 -0.000197838 28 6 0.000006709 -0.000040935 0.000109977 29 6 -0.000069719 0.000006893 -0.000057795 30 6 0.000034873 0.000022340 -0.000017966 31 6 -0.000166758 -0.000039902 -0.000027855 32 1 0.000062436 0.000039939 -0.000043216 33 1 -0.000007606 0.000013972 0.000032582 34 1 -0.000013501 0.000010967 -0.000042049 35 1 0.000002650 -0.000005685 -0.000013566 36 1 0.000024794 0.000004025 0.000006495 37 1 -0.000019101 0.000017263 -0.000003021 38 1 -0.000030142 0.000026392 0.000007199 39 1 -0.000009559 0.000004033 0.000007072 40 1 -0.000019140 -0.000007509 0.000006508 41 1 -0.000016412 0.000004711 -0.000022108 42 1 0.000003854 -0.000022458 -0.000016535 43 1 0.000023209 -0.000017696 0.000005319 44 1 0.000009324 -0.000015207 -0.000001629 45 1 0.000009063 0.000014138 -0.000009757 46 1 0.000041656 0.000007880 0.000008666 47 1 -0.000004978 -0.000011108 0.000023764 48 1 -0.000017626 0.000009207 -0.000026307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197838 RMS 0.000053100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179648 RMS 0.000034243 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= -2.89D-06 DEPred=-2.83D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 4.2426D-01 6.3582D-02 Trust test= 1.02D+00 RLast= 2.12D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00310 0.00368 0.00393 0.00674 0.00741 Eigenvalues --- 0.00957 0.01141 0.01272 0.01484 0.01640 Eigenvalues --- 0.01689 0.01694 0.01711 0.01784 0.01899 Eigenvalues --- 0.01986 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02171 0.02172 0.02175 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02261 Eigenvalues --- 0.02262 0.02273 0.02386 0.02497 0.02511 Eigenvalues --- 0.02557 0.02894 0.03515 0.03870 0.04808 Eigenvalues --- 0.04925 0.05131 0.05511 0.05598 0.05679 Eigenvalues --- 0.05821 0.06641 0.07613 0.09341 0.12810 Eigenvalues --- 0.14711 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16089 0.16160 0.16903 Eigenvalues --- 0.17139 0.18436 0.18832 0.21949 0.22324 Eigenvalues --- 0.22628 0.23155 0.23335 0.23626 0.24092 Eigenvalues --- 0.24174 0.24558 0.24699 0.24946 0.24990 Eigenvalues --- 0.24999 0.25000 0.25072 0.25129 0.25608 Eigenvalues --- 0.26921 0.27364 0.28972 0.29137 0.30024 Eigenvalues --- 0.31223 0.31576 0.32696 0.33067 0.34428 Eigenvalues --- 0.34446 0.34512 0.34630 0.34778 0.34968 Eigenvalues --- 0.35321 0.35396 0.35403 0.35474 0.35486 Eigenvalues --- 0.35546 0.35614 0.35804 0.35858 0.36005 Eigenvalues --- 0.36029 0.39490 0.41137 0.41585 0.42290 Eigenvalues --- 0.42852 0.42958 0.44864 0.45390 0.46124 Eigenvalues --- 0.46512 0.46667 0.47360 0.47485 0.47628 Eigenvalues --- 0.47804 0.48027 0.48527 0.50284 0.51979 Eigenvalues --- 0.52679 0.53271 0.55541 0.56750 0.59938 Eigenvalues --- 0.62010 0.64779 1.26038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.60215362D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49163 -0.04908 -0.18423 -0.11822 -0.04167 RFO-DIIS coefs: -0.04189 -0.05654 Iteration 1 RMS(Cart)= 0.00435435 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30653 0.00005 -0.00090 0.00059 -0.00031 3.30622 R2 3.23535 0.00001 -0.00011 0.00018 0.00007 3.23542 R3 2.55495 0.00002 -0.00035 0.00026 -0.00009 2.55486 R4 2.53449 -0.00006 0.00045 -0.00040 0.00005 2.53454 R5 2.65723 -0.00002 0.00046 -0.00030 0.00016 2.65739 R6 1.84689 0.00003 0.00015 -0.00004 0.00011 1.84700 R7 2.55402 0.00001 0.00003 0.00003 0.00006 2.55408 R8 2.73985 -0.00001 0.00050 -0.00037 0.00014 2.73998 R9 2.53588 0.00006 -0.00033 0.00028 -0.00005 2.53582 R10 2.45503 0.00000 0.00029 -0.00021 0.00008 2.45511 R11 2.60295 0.00008 -0.00023 0.00022 -0.00000 2.60295 R12 2.50146 -0.00003 0.00002 -0.00007 -0.00005 2.50141 R13 2.50307 -0.00003 0.00024 -0.00024 0.00001 2.50308 R14 2.55773 0.00006 -0.00019 0.00018 -0.00001 2.55772 R15 2.19848 0.00006 -0.00005 0.00003 -0.00001 2.19847 R16 2.95137 0.00015 -0.00072 0.00095 0.00023 2.95160 R17 2.92385 0.00006 -0.00020 0.00020 -0.00001 2.92384 R18 2.90052 0.00015 -0.00045 0.00069 0.00024 2.90076 R19 2.89339 0.00006 -0.00022 0.00035 0.00013 2.89352 R20 2.84572 0.00003 0.00004 0.00006 0.00010 2.84583 R21 2.06778 -0.00008 0.00015 -0.00022 -0.00007 2.06771 R22 2.06538 -0.00000 0.00002 0.00001 0.00003 2.06541 R23 2.05955 -0.00004 0.00016 -0.00018 -0.00002 2.05953 R24 2.63799 0.00007 0.00014 0.00008 0.00022 2.63821 R25 2.63993 0.00009 -0.00036 0.00032 -0.00005 2.63988 R26 2.06164 0.00001 -0.00005 0.00002 -0.00003 2.06161 R27 2.06551 -0.00003 0.00010 -0.00013 -0.00003 2.06548 R28 2.06574 -0.00002 0.00006 -0.00008 -0.00003 2.06572 R29 2.61807 -0.00006 0.00012 -0.00019 -0.00008 2.61799 R30 2.63020 -0.00002 0.00022 -0.00013 0.00008 2.63028 R31 2.04865 -0.00001 0.00002 -0.00002 -0.00000 2.04865 R32 2.59609 -0.00003 0.00016 -0.00015 0.00001 2.59610 R33 2.77805 0.00005 -0.00008 0.00020 0.00012 2.77818 R34 2.62112 0.00007 -0.00015 0.00023 0.00008 2.62120 R35 2.04736 0.00002 -0.00005 0.00007 0.00003 2.04739 R36 2.61963 0.00002 -0.00020 0.00011 -0.00009 2.61954 R37 2.04869 0.00003 -0.00009 0.00012 0.00002 2.04871 R38 2.04310 -0.00001 0.00004 -0.00002 0.00002 2.04312 R39 2.04218 0.00002 -0.00007 0.00009 0.00002 2.04220 R40 2.65246 0.00005 -0.00002 0.00007 0.00005 2.65251 R41 2.65132 0.00018 -0.00038 0.00056 0.00018 2.65150 R42 2.04375 -0.00001 0.00002 -0.00001 0.00001 2.04376 R43 2.61735 -0.00006 0.00006 -0.00018 -0.00012 2.61723 R44 2.05015 -0.00001 0.00004 -0.00001 0.00002 2.05018 R45 2.61906 -0.00009 0.00021 -0.00028 -0.00007 2.61899 R46 2.04876 -0.00004 0.00008 -0.00014 -0.00006 2.04870 R47 2.65159 0.00012 -0.00020 0.00035 0.00015 2.65174 R48 2.04984 0.00001 -0.00002 0.00006 0.00003 2.04987 R49 2.64957 0.00005 -0.00013 0.00013 0.00000 2.64957 R50 2.05006 0.00003 -0.00006 0.00012 0.00006 2.05012 R51 2.69982 -0.00008 0.00018 -0.00023 -0.00006 2.69976 A1 1.56330 0.00002 0.00015 -0.00001 0.00014 1.56344 A2 1.87005 -0.00004 -0.00052 -0.00005 -0.00057 1.86949 A3 2.09747 0.00004 0.00039 -0.00016 0.00023 2.09770 A4 1.91017 0.00004 -0.00013 0.00030 0.00016 1.91033 A5 2.27502 -0.00007 -0.00021 -0.00009 -0.00031 2.27471 A6 1.95652 0.00001 -0.00021 0.00025 0.00004 1.95657 A7 1.79369 -0.00002 0.00009 -0.00011 -0.00002 1.79367 A8 1.79178 0.00002 -0.00013 0.00038 0.00024 1.79203 A9 1.87374 -0.00003 -0.00035 0.00016 -0.00020 1.87355 A10 1.90479 0.00002 -0.00024 -0.00015 -0.00040 1.90439 A11 1.93120 0.00001 0.00019 -0.00002 0.00016 1.93136 A12 1.91920 -0.00001 0.00056 -0.00039 0.00018 1.91937 A13 1.90849 0.00004 -0.00002 0.00018 0.00016 1.90865 A14 1.92575 -0.00002 -0.00013 0.00022 0.00009 1.92584 A15 1.94248 0.00001 -0.00019 0.00028 0.00009 1.94257 A16 1.97246 0.00000 0.00013 -0.00011 0.00002 1.97247 A17 1.85475 -0.00001 0.00038 -0.00031 0.00007 1.85482 A18 1.92007 -0.00000 0.00027 -0.00007 0.00020 1.92027 A19 1.89852 0.00000 -0.00041 0.00034 -0.00007 1.89845 A20 1.87174 -0.00000 -0.00019 -0.00014 -0.00033 1.87141 A21 1.94706 0.00007 0.00014 -0.00005 0.00009 1.94715 A22 1.89168 -0.00002 0.00010 -0.00003 0.00007 1.89175 A23 1.87745 -0.00004 -0.00020 -0.00009 -0.00029 1.87716 A24 1.89589 0.00000 0.00010 0.00005 0.00014 1.89604 A25 1.94555 -0.00002 0.00001 -0.00003 -0.00002 1.94553 A26 1.90518 0.00001 -0.00015 0.00015 0.00001 1.90519 A27 2.14795 0.00005 -0.00063 0.00049 -0.00014 2.14781 A28 2.10606 -0.00001 0.00037 -0.00025 0.00013 2.10619 A29 2.02916 -0.00004 0.00026 -0.00024 0.00002 2.02918 A30 1.92629 0.00002 0.00019 -0.00011 0.00009 1.92637 A31 1.93100 0.00000 -0.00010 0.00008 -0.00002 1.93098 A32 1.91974 -0.00001 0.00005 -0.00006 -0.00002 1.91972 A33 1.89935 -0.00001 -0.00011 0.00008 -0.00003 1.89932 A34 1.89613 -0.00000 -0.00006 0.00007 0.00002 1.89615 A35 1.89054 -0.00000 0.00002 -0.00006 -0.00004 1.89050 A36 1.98180 -0.00003 0.00017 -0.00023 -0.00006 1.98173 A37 2.10823 0.00004 -0.00018 0.00028 0.00009 2.10832 A38 2.19276 -0.00001 0.00003 -0.00006 -0.00003 2.19274 A39 2.08296 0.00004 -0.00010 0.00020 0.00010 2.08306 A40 2.04202 -0.00006 0.00035 -0.00037 -0.00002 2.04200 A41 2.15820 0.00002 -0.00024 0.00016 -0.00008 2.15812 A42 2.13452 0.00002 -0.00008 0.00011 0.00003 2.13455 A43 2.05671 -0.00001 0.00043 -0.00036 0.00008 2.05679 A44 2.09192 -0.00001 -0.00035 0.00024 -0.00010 2.09182 A45 2.00040 -0.00000 0.00007 -0.00005 0.00002 2.00042 A46 2.07739 0.00007 -0.00011 0.00026 0.00015 2.07754 A47 2.20539 -0.00007 0.00005 -0.00021 -0.00017 2.20522 A48 2.04868 0.00001 -0.00005 0.00007 0.00002 2.04870 A49 2.11026 0.00001 -0.00008 0.00012 0.00004 2.11030 A50 2.12424 -0.00001 0.00013 -0.00018 -0.00005 2.12419 A51 2.06642 -0.00001 -0.00012 0.00006 -0.00006 2.06636 A52 2.12101 0.00001 -0.00017 0.00017 -0.00001 2.12101 A53 2.09575 -0.00000 0.00029 -0.00023 0.00007 2.09582 A54 1.92719 -0.00005 0.00018 -0.00043 -0.00025 1.92693 A55 2.14424 0.00001 0.00011 0.00004 0.00015 2.14439 A56 2.21172 0.00004 -0.00029 0.00040 0.00011 2.21183 A57 1.92273 0.00000 -0.00018 0.00005 -0.00013 1.92259 A58 2.10626 0.00001 -0.00008 0.00016 0.00008 2.10634 A59 2.25418 -0.00001 0.00026 -0.00020 0.00006 2.25424 A60 2.06895 0.00000 -0.00019 0.00011 -0.00008 2.06887 A61 2.08485 -0.00000 -0.00005 0.00005 0.00001 2.08486 A62 2.12938 -0.00000 0.00024 -0.00016 0.00008 2.12945 A63 2.12524 -0.00009 0.00030 -0.00044 -0.00014 2.12510 A64 2.08595 0.00006 -0.00006 0.00018 0.00012 2.08607 A65 2.07199 0.00003 -0.00024 0.00026 0.00003 2.07202 A66 2.00191 0.00000 0.00000 -0.00014 -0.00014 2.00177 A67 2.12304 -0.00002 0.00005 -0.00008 -0.00003 2.12301 A68 2.15822 0.00002 -0.00005 0.00022 0.00017 2.15839 A69 2.10993 -0.00003 0.00013 -0.00017 -0.00004 2.10989 A70 2.10114 0.00002 0.00002 0.00009 0.00011 2.10125 A71 2.07208 0.00000 -0.00015 0.00008 -0.00007 2.07202 A72 2.11060 -0.00000 0.00011 -0.00010 0.00001 2.11061 A73 2.07403 0.00002 0.00009 -0.00001 0.00008 2.07411 A74 2.09856 -0.00001 -0.00021 0.00012 -0.00009 2.09847 A75 2.09130 -0.00003 0.00013 -0.00012 0.00001 2.09130 A76 2.09863 -0.00001 -0.00003 -0.00006 -0.00008 2.09855 A77 2.09325 0.00004 -0.00010 0.00018 0.00008 2.09333 A78 2.09059 -0.00005 0.00014 -0.00021 -0.00007 2.09052 A79 2.09979 0.00001 -0.00009 0.00004 -0.00005 2.09974 A80 2.09281 0.00004 -0.00005 0.00016 0.00011 2.09292 A81 2.09195 0.00008 -0.00028 0.00034 0.00007 2.09201 A82 2.09507 -0.00002 0.00020 -0.00016 0.00005 2.09512 A83 2.09617 -0.00006 0.00007 -0.00019 -0.00011 2.09605 A84 3.14262 -0.00009 0.00053 -0.00494 -0.00441 3.13820 A85 3.14154 -0.00002 0.00016 -0.00105 -0.00089 3.14065 D1 0.00701 -0.00002 0.00014 -0.00067 -0.00053 0.00648 D2 3.11995 -0.00002 0.00079 -0.00120 -0.00041 3.11954 D3 -0.00449 0.00001 0.00001 0.00043 0.00044 -0.00406 D4 3.13135 0.00001 0.00010 0.00069 0.00079 3.13214 D5 -2.80129 0.00001 -0.00446 0.00069 -0.00377 -2.80506 D6 -0.72176 -0.00002 -0.00413 0.00024 -0.00389 -0.72565 D7 1.40045 -0.00002 -0.00433 0.00039 -0.00394 1.39652 D8 3.11011 -0.00001 0.00121 0.00037 0.00158 3.11170 D9 0.00004 -0.00005 -0.00008 -0.00109 -0.00117 -0.00113 D10 -0.98469 -0.00002 0.00450 -0.00096 0.00353 -0.98116 D11 1.10188 0.00001 0.00476 -0.00095 0.00381 1.10570 D12 -3.12348 -0.00001 0.00453 -0.00084 0.00370 -3.11978 D13 2.11790 0.00003 0.00609 0.00086 0.00695 2.12485 D14 -2.07871 0.00006 0.00636 0.00087 0.00723 -2.07149 D15 -0.02089 0.00004 0.00613 0.00098 0.00712 -0.01377 D16 -0.00505 0.00004 0.00021 0.00073 0.00094 -0.00411 D17 -3.13833 0.00001 -0.00011 0.00039 0.00027 -3.13805 D18 -3.11088 -0.00001 -0.00126 -0.00093 -0.00219 -3.11308 D19 0.03902 -0.00003 -0.00159 -0.00127 -0.00286 0.03616 D20 -0.00741 0.00002 -0.00025 0.00071 0.00046 -0.00695 D21 -3.11871 0.00002 -0.00093 0.00126 0.00033 -3.11838 D22 0.00389 -0.00001 0.00026 -0.00037 -0.00011 0.00378 D23 -3.13352 -0.00001 -0.00010 -0.00042 -0.00051 -3.13404 D24 0.00502 0.00004 -0.00008 0.00114 0.00106 0.00609 D25 -3.14102 0.00002 0.00006 0.00045 0.00051 -3.14050 D26 0.00753 -0.00001 -0.00024 -0.00003 -0.00027 0.00726 D27 3.14041 0.00001 0.00011 0.00033 0.00044 3.14084 D28 -0.00795 -0.00002 0.00020 -0.00072 -0.00053 -0.00847 D29 3.13819 0.00000 0.00006 -0.00002 0.00004 3.13823 D30 -0.92350 -0.00001 -0.00011 0.00009 -0.00002 -0.92353 D31 1.24728 -0.00001 0.00018 0.00014 0.00032 1.24760 D32 -2.98774 -0.00001 0.00026 -0.00029 -0.00003 -2.98777 D33 -2.99375 -0.00001 0.00008 0.00039 0.00047 -2.99328 D34 -0.82297 -0.00001 0.00037 0.00045 0.00082 -0.82216 D35 1.22520 -0.00001 0.00045 0.00002 0.00047 1.22566 D36 1.17244 0.00000 -0.00011 0.00025 0.00015 1.17259 D37 -2.93996 0.00000 0.00019 0.00030 0.00049 -2.93947 D38 -0.89179 -0.00000 0.00026 -0.00012 0.00014 -0.89165 D39 1.15587 0.00004 -0.00001 0.00036 0.00036 1.15622 D40 -0.92821 0.00001 -0.00028 0.00040 0.00012 -0.92809 D41 -3.02808 0.00001 -0.00016 0.00020 0.00004 -3.02805 D42 -3.07627 0.00000 -0.00025 0.00024 -0.00002 -3.07628 D43 1.12284 -0.00002 -0.00052 0.00027 -0.00025 1.12259 D44 -0.97703 -0.00002 -0.00041 0.00007 -0.00034 -0.97737 D45 -0.96965 0.00003 -0.00000 0.00036 0.00035 -0.96929 D46 -3.05372 0.00000 -0.00027 0.00039 0.00012 -3.05361 D47 1.12959 0.00000 -0.00016 0.00019 0.00003 1.12962 D48 -3.10099 0.00001 -0.00136 0.00113 -0.00023 -3.10121 D49 0.04616 -0.00000 -0.00080 0.00027 -0.00053 0.04563 D50 1.12185 0.00003 -0.00102 0.00084 -0.00018 1.12167 D51 -2.01419 0.00001 -0.00047 -0.00002 -0.00049 -2.01468 D52 -0.99117 0.00003 -0.00162 0.00106 -0.00056 -0.99172 D53 2.15598 0.00002 -0.00107 0.00021 -0.00086 2.15512 D54 1.12655 0.00000 -0.00011 0.00080 0.00069 1.12724 D55 -0.97668 -0.00000 -0.00003 0.00072 0.00069 -0.97600 D56 -3.06468 0.00001 -0.00003 0.00079 0.00076 -3.06392 D57 -1.07349 -0.00000 -0.00033 0.00079 0.00045 -1.07304 D58 3.10646 -0.00001 -0.00025 0.00070 0.00045 3.10691 D59 1.01846 0.00000 -0.00025 0.00077 0.00052 1.01898 D60 -3.11894 0.00000 -0.00001 0.00079 0.00078 -3.11816 D61 1.06101 -0.00000 0.00007 0.00071 0.00078 1.06179 D62 -1.02699 0.00001 0.00007 0.00078 0.00085 -1.02614 D63 1.93358 -0.00001 -0.00231 -0.00001 -0.00232 1.93126 D64 -1.24034 -0.00001 -0.00158 -0.00061 -0.00219 -1.24252 D65 -2.16664 0.00000 -0.00227 0.00023 -0.00204 -2.16867 D66 0.94263 0.00000 -0.00153 -0.00037 -0.00190 0.94073 D67 -0.10458 0.00000 -0.00272 0.00052 -0.00221 -0.10679 D68 3.00469 -0.00000 -0.00199 -0.00008 -0.00207 3.00262 D69 -0.00087 0.00001 -0.00025 0.00006 -0.00019 -0.00107 D70 -3.14136 -0.00001 0.00000 -0.00025 -0.00025 3.14158 D71 3.13539 0.00003 -0.00078 0.00088 0.00010 3.13549 D72 -0.00509 0.00001 -0.00052 0.00057 0.00005 -0.00504 D73 3.14080 0.00001 -0.00001 0.00019 0.00017 3.14097 D74 0.00760 0.00001 0.00020 -0.00002 0.00018 0.00778 D75 0.00440 -0.00001 0.00051 -0.00062 -0.00011 0.00429 D76 -3.12880 -0.00001 0.00072 -0.00082 -0.00010 -3.12890 D77 -3.13833 -0.00002 0.00044 -0.00046 -0.00003 -3.13836 D78 0.00323 -0.00001 0.00026 -0.00033 -0.00007 0.00316 D79 0.00217 -0.00000 0.00019 -0.00016 0.00003 0.00220 D80 -3.13945 0.00000 0.00000 -0.00002 -0.00002 -3.13947 D81 -0.00092 0.00000 -0.00016 0.00026 0.00010 -0.00082 D82 -3.14102 0.00000 -0.00011 0.00013 0.00002 -3.14100 D83 3.13212 0.00000 -0.00037 0.00046 0.00009 3.13221 D84 -0.00799 0.00000 -0.00032 0.00033 0.00001 -0.00798 D85 0.00144 -0.00000 -0.00015 -0.00014 -0.00029 0.00116 D86 -3.13377 -0.00001 -0.00025 -0.00043 -0.00068 -3.13446 D87 3.13851 -0.00000 0.00024 -0.00009 0.00015 3.13866 D88 0.00329 -0.00001 0.00013 -0.00038 -0.00025 0.00304 D89 -3.03939 -0.00002 -0.00336 -0.00109 -0.00445 -3.04384 D90 0.10263 -0.00002 -0.00332 -0.00101 -0.00433 0.09831 D91 0.10691 -0.00002 -0.00376 -0.00114 -0.00490 0.10201 D92 -3.03425 -0.00002 -0.00372 -0.00106 -0.00478 -3.03903 D93 -3.14144 -0.00000 0.00006 0.00003 0.00008 -3.14136 D94 0.00168 -0.00000 0.00020 -0.00024 -0.00004 0.00164 D95 0.00018 -0.00000 0.00024 -0.00011 0.00013 0.00031 D96 -3.13988 -0.00001 0.00038 -0.00037 0.00001 -3.13987 D97 3.14086 -0.00000 -0.00007 -0.00008 -0.00015 3.14071 D98 -0.00228 0.00000 -0.00021 0.00018 -0.00002 -0.00230 D99 -0.00220 -0.00000 -0.00012 0.00005 -0.00006 -0.00227 D100 3.13785 0.00000 -0.00026 0.00032 0.00006 3.13791 D101 -3.13622 -0.00000 -0.00010 -0.00005 -0.00015 -3.13637 D102 0.01296 -0.00001 -0.00029 -0.00016 -0.00044 0.01252 D103 0.00495 -0.00000 -0.00014 -0.00013 -0.00027 0.00468 D104 -3.12906 -0.00001 -0.00032 -0.00024 -0.00056 -3.12962 D105 3.13733 0.00000 0.00005 0.00004 0.00010 3.13743 D106 -0.00223 0.00000 0.00007 -0.00001 0.00006 -0.00217 D107 -0.00384 0.00000 0.00009 0.00012 0.00021 -0.00363 D108 3.13978 0.00000 0.00011 0.00007 0.00018 3.13996 D109 -0.00269 0.00000 0.00009 0.00006 0.00015 -0.00254 D110 -3.14055 -0.00000 -0.00003 -0.00001 -0.00003 -3.14058 D111 3.13144 0.00001 0.00028 0.00017 0.00044 3.13188 D112 -0.00641 0.00000 0.00016 0.00010 0.00026 -0.00616 D113 0.00050 -0.00000 -0.00000 -0.00004 -0.00004 0.00046 D114 -3.13972 -0.00000 -0.00005 -0.00001 -0.00006 -3.13978 D115 3.14003 0.00000 -0.00001 0.00001 -0.00000 3.14003 D116 -0.00019 0.00000 -0.00007 0.00004 -0.00002 -0.00021 D117 -0.00075 0.00000 -0.00000 0.00002 0.00002 -0.00072 D118 -3.14083 -0.00000 -0.00003 -0.00006 -0.00009 -3.14093 D119 3.13712 0.00000 0.00012 0.00009 0.00021 3.13733 D120 -0.00297 0.00000 0.00009 0.00000 0.00009 -0.00288 D121 0.00183 -0.00000 -0.00005 -0.00003 -0.00008 0.00175 D122 -3.14126 0.00000 -0.00001 0.00005 0.00004 -3.14122 D123 -3.14113 -0.00000 0.00001 -0.00007 -0.00006 -3.14119 D124 -0.00104 0.00000 0.00004 0.00002 0.00006 -0.00098 Item Value Threshold Converged? Maximum Force 0.000180 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.023951 0.000006 NO RMS Displacement 0.004353 0.000004 NO Predicted change in Energy=-1.269644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.705359 2.573180 2 9 0 -3.567550 -1.133678 1.738955 3 9 0 -7.011259 -1.119476 -1.428596 4 8 0 -0.872480 0.275953 -1.262938 5 7 0 -2.124935 2.044886 0.711205 6 7 0 1.549174 -1.019892 0.236730 7 7 0 -1.815575 2.736717 -0.407894 8 7 0 -3.477595 3.766784 0.713550 9 7 0 8.653429 0.953741 -1.662426 10 6 0 -1.560498 -0.214360 -0.138792 11 6 0 -0.887670 -1.564343 0.266725 12 6 0 -1.435264 0.806667 1.016953 13 6 0 -3.037805 -0.462598 -0.473781 14 6 0 -0.807213 -2.525122 -0.922796 15 6 0 0.477561 -1.382189 0.875692 16 6 0 -3.968208 -0.905894 0.467962 17 6 0 -3.519624 -0.255103 -1.768505 18 6 0 2.651683 -0.968932 1.060843 19 6 0 -5.303847 -1.133821 0.179177 20 6 0 -4.851781 -0.470193 -2.109730 21 6 0 -3.116872 2.670435 1.363467 22 6 0 2.404743 -1.309432 2.368666 23 6 0 -5.722705 -0.906422 -1.123447 24 6 0 3.947328 -0.565676 0.495135 25 6 0 -2.657265 3.757350 -0.362971 26 6 0 5.128507 -0.604894 1.252438 27 6 0 4.014305 -0.127957 -0.836272 28 6 0 6.338586 -0.214941 0.703065 29 6 0 5.219429 0.263641 -1.397589 30 6 0 6.391354 0.223329 -0.628932 31 6 0 7.637224 0.625886 -1.200592 32 1 0 -1.528504 -2.007760 1.034809 33 1 0 -0.376784 1.030724 1.171862 34 1 0 -1.857204 0.415288 1.942465 35 1 0 -0.153945 -2.118327 -1.696069 36 1 0 -1.798934 -2.692071 -1.350903 37 1 0 -0.406409 -3.488956 -0.598272 38 1 0 -1.070391 1.230930 -1.327327 39 1 0 -2.816204 0.077712 -2.523292 40 1 0 -5.988475 -1.476287 0.945875 41 1 0 -5.212132 -0.305636 -3.118892 42 1 0 -3.531741 2.303121 2.291850 43 1 0 3.087628 -1.343597 3.205552 44 1 0 -2.669892 4.516623 -1.133046 45 1 0 5.109845 -0.949295 2.281059 46 1 0 3.103429 -0.098355 -1.423431 47 1 0 7.245170 -0.250382 1.297643 48 1 0 5.259319 0.601978 -2.427586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436010 0.000000 3 F 8.753293 4.678965 0.000000 4 O 4.612936 4.273385 6.297560 0.000000 5 N 5.079960 3.638774 6.202265 2.931725 0.000000 6 N 2.562209 5.333900 8.721481 3.129318 4.808021 7 N 5.933755 4.760077 6.550358 2.770539 1.351561 8 N 7.161637 5.007402 6.399306 4.783203 2.189664 9 N 9.351438 12.856089 15.803017 9.558344 11.090440 10 C 3.863143 2.898160 5.673942 1.406229 2.478966 11 C 2.833191 3.087829 6.369487 2.393071 3.841213 12 C 3.676233 2.972014 6.386114 2.407548 1.449936 13 C 5.018800 2.372167 4.139021 2.420095 2.919761 14 C 3.914575 4.079276 6.381368 2.822407 5.029048 15 C 1.749578 4.143658 7.839718 3.024200 4.306378 16 C 5.229539 1.351974 3.592035 3.738490 3.487682 17 C 6.260767 3.616140 3.613058 2.746814 3.658424 18 C 2.537645 6.258262 9.979600 4.401071 5.658748 19 C 6.536580 2.334017 2.345292 4.868694 4.526888 20 C 7.406325 4.111184 2.355601 4.136257 4.660363 21 C 5.964595 3.849075 6.109443 4.203433 1.341900 22 C 1.712111 6.007971 10.154624 5.142197 5.875084 23 C 7.498036 3.590220 1.341223 4.994212 5.002011 24 C 3.978637 7.638266 11.139931 5.199011 6.613177 25 C 7.076922 5.400821 6.623915 4.014414 2.090397 26 C 4.702374 8.725693 12.442936 6.566191 7.741234 27 C 4.975693 8.070179 11.085892 4.921977 6.693744 28 C 6.077220 10.002434 13.549189 7.490369 8.760028 29 C 6.293256 9.434055 12.308683 6.093409 7.845988 30 C 6.766069 10.326089 13.493429 7.291641 8.811426 31 C 8.190682 11.716824 14.753858 8.517125 10.048298 32 H 2.767148 2.327563 6.076019 3.305352 4.109062 33 H 3.274629 3.897078 7.443252 2.596853 2.072863 34 H 3.420678 2.316462 6.346955 3.356145 2.059920 35 H 4.383733 4.941823 6.934839 2.537020 5.197317 36 H 4.783041 3.886362 5.444944 3.110502 5.176614 37 H 3.818431 4.582878 7.065969 3.851434 5.940662 38 H 5.211100 4.607521 6.389724 0.977392 2.435200 39 H 6.471700 4.494300 4.497788 2.325049 3.848323 40 H 6.937564 2.570454 2.609888 5.841455 5.232654 41 H 8.362149 5.195092 2.599287 4.755564 5.452099 42 H 5.873197 3.481173 6.137013 4.880328 2.131720 43 H 2.446955 6.818091 11.113644 6.186502 6.698836 44 H 8.009749 6.401569 7.120424 4.607694 3.131729 45 H 4.432931 8.696266 12.677210 7.060408 7.985712 46 H 4.907775 7.454833 10.166102 3.996714 6.040360 47 H 6.775680 10.857710 14.540752 8.528180 9.664939 48 H 7.116923 9.913938 12.430948 6.249933 8.152374 6 7 8 9 10 6 N 0.000000 7 N 5.084209 0.000000 8 N 6.957588 2.254105 0.000000 9 N 7.613965 10.693591 12.677548 0.000000 10 C 3.234186 2.974278 4.500139 10.392797 0.000000 11 C 2.497105 4.451430 5.943760 10.054598 1.561921 12 C 3.584960 2.428974 3.609080 10.439465 1.547231 13 C 4.675016 3.425464 4.414844 11.836547 1.535016 14 C 3.027009 5.382273 7.028276 10.107092 2.553767 15 C 1.299187 4.885842 6.494727 8.873750 2.558650 16 C 5.523401 4.320830 4.704778 12.934547 2.577486 17 C 5.504415 3.702166 4.726303 12.233388 2.548686 18 C 1.377420 5.987104 7.753430 6.865407 4.444207 19 C 6.854210 5.243450 5.257061 14.232181 3.867709 20 C 6.839610 4.732765 5.273640 13.587434 3.844813 21 C 6.054753 2.198975 1.324574 12.273673 3.605707 22 C 2.315379 6.472379 7.944136 7.772884 4.817642 23 C 7.398864 5.389818 5.500357 14.505997 4.332720 24 C 2.454431 6.703156 8.599268 5.395469 5.555307 25 C 6.393419 1.323689 1.353488 11.725212 4.126455 26 C 3.743730 7.883105 9.667832 4.832272 6.843306 27 C 2.832623 6.509789 8.584843 4.834674 5.618930 28 C 4.878923 8.742817 10.593001 3.509966 7.943819 29 C 4.217728 7.522424 9.610783 3.512654 6.912342 30 C 5.073626 8.586015 10.571400 2.592025 7.978958 31 C 6.468295 9.717993 11.707621 1.163380 9.296856 32 H 3.329401 4.967279 6.103075 10.941541 2.143513 33 H 2.964593 2.734256 4.160661 9.464876 2.160840 34 H 4.070957 3.303779 3.920258 11.124684 2.194567 35 H 2.800515 5.290732 7.175475 9.327839 2.833477 36 H 4.065291 5.510107 6.985462 11.074335 2.768595 37 H 3.258498 6.386000 7.987417 10.146460 3.502289 38 H 3.791385 1.915215 4.048502 9.733541 1.934343 39 H 5.280055 3.542100 4.952155 11.535207 2.710708 40 H 7.584677 6.082367 5.817928 15.069626 4.730321 41 H 7.581927 5.304905 5.854984 13.998611 4.714208 42 H 6.409495 3.228290 2.153200 12.881596 4.016407 43 H 3.359394 7.331258 8.684942 7.742939 5.836514 44 H 7.094350 2.103276 2.150479 11.882423 4.959989 45 H 4.106414 8.293285 9.921825 5.632904 7.133673 46 H 2.453788 5.767629 7.925646 5.653895 4.839006 47 H 5.844831 9.691682 11.465447 3.492150 8.922132 48 H 4.847084 7.660965 9.808996 3.497026 7.239813 11 12 13 14 15 11 C 0.000000 12 C 2.546446 0.000000 13 C 2.526909 2.530111 0.000000 14 C 1.531186 3.906136 3.071019 0.000000 15 C 1.505947 2.910318 3.876148 2.488273 0.000000 16 C 3.156543 3.106454 1.396081 3.814183 4.489761 17 C 3.575395 3.637401 1.396966 3.636672 4.923372 18 C 3.675889 4.456212 5.914535 4.280248 2.220782 19 C 4.437977 4.408321 2.451906 4.834230 5.828508 20 C 4.749618 4.804071 2.442722 4.689357 6.176274 21 C 4.909738 2.534069 3.632855 6.128241 5.438900 22 C 3.914476 4.588100 6.198223 4.756920 2.438913 23 C 5.073756 5.089021 2.797809 5.179045 6.531938 24 C 4.942339 5.579240 7.052766 5.334382 3.584802 25 C 5.643438 3.479080 4.238520 6.573093 6.146241 26 C 6.171431 6.717965 8.347978 6.606944 4.730479 27 C 5.225817 5.831447 7.069345 5.385251 4.124619 28 C 7.364106 7.846972 9.453201 7.683932 5.978619 29 C 6.588484 7.099988 8.340429 6.657555 5.510161 30 C 7.548653 8.019051 9.455348 7.711013 6.309876 31 C 8.923225 9.341319 10.754966 9.017458 7.720369 32 H 1.094185 2.816028 2.634645 2.149451 2.107357 33 H 2.795469 1.092968 3.466870 4.149326 2.576776 34 H 2.768942 1.089855 2.828914 4.237714 3.133697 35 H 2.167443 4.190209 3.542890 1.090959 2.748573 36 H 2.172302 4.240303 2.697164 1.093004 3.443247 37 H 2.164248 4.703177 4.012304 1.093131 2.718904 38 H 3.223032 2.410141 2.732635 3.786929 3.752045 39 H 3.768259 3.869328 2.131088 3.656826 4.953109 40 H 5.146572 5.093982 3.427746 5.606911 6.467101 41 H 5.634511 5.710268 3.427673 5.399284 7.034790 42 H 5.103873 2.874013 3.942321 6.408505 5.626857 43 H 4.948579 5.465360 7.199624 5.797332 3.498884 44 H 6.489516 4.462127 5.036133 7.286972 6.981223 45 H 6.356572 6.893462 8.614535 6.910825 4.860093 46 H 4.575436 5.232043 6.224891 4.629575 3.718788 47 H 8.302552 8.749062 10.436597 8.657117 6.874559 48 H 7.052498 7.531546 8.590282 6.988989 6.141154 16 17 18 19 20 16 C 0.000000 17 C 2.372033 0.000000 18 C 6.646686 6.826405 0.000000 19 C 1.385381 2.783714 8.005935 0.000000 20 C 2.759535 1.391883 8.161081 2.425667 0.000000 21 C 3.783760 4.304676 6.827357 4.545082 4.993652 22 C 6.662584 7.302460 1.373798 8.015427 8.568401 23 C 2.368722 2.386186 8.654791 1.387077 1.386203 24 C 7.922890 7.808707 1.470149 9.273989 9.177078 25 C 4.914760 4.338083 7.249132 5.587654 5.073380 26 C 9.135438 9.167259 2.510755 10.500747 10.532259 27 C 8.125683 7.592451 2.482543 9.427134 8.963610 28 C 10.332603 10.163395 3.780180 11.690383 11.541286 29 C 9.447791 8.762290 3.762504 10.732121 10.122990 30 C 10.478494 9.987743 4.273402 11.801383 11.361418 31 C 11.824402 11.205978 5.702030 13.132847 12.569931 32 H 2.736343 3.859396 4.307413 3.968512 4.826634 33 H 4.140566 4.491832 3.630781 5.472351 5.748669 34 H 2.894135 4.121209 4.798270 4.169925 5.115843 35 H 4.549903 3.847680 4.097953 5.568419 4.995710 36 H 3.347304 3.012305 5.347310 4.129613 3.851289 37 H 4.527192 4.638896 4.295942 5.489625 5.582003 38 H 4.023235 2.898564 4.939290 5.077770 4.219583 39 H 3.352938 1.084098 6.621123 3.867754 2.148210 40 H 2.152958 3.867088 8.655805 1.083431 3.411893 41 H 3.843589 2.165798 8.930271 3.401700 1.084131 42 H 3.716833 4.799077 7.103271 4.406395 5.367278 43 H 7.580950 8.341573 2.220405 8.922993 9.594231 44 H 5.801082 4.888274 7.951329 6.370807 5.530180 45 H 9.257442 9.557646 2.744425 10.625297 10.896905 46 H 7.364614 6.633889 2.670879 8.621070 7.993412 47 H 11.263121 11.192948 4.655374 12.629698 12.569595 48 H 9.788009 8.845271 4.629973 11.017654 10.172754 21 22 23 24 25 21 C 0.000000 22 C 6.880262 0.000000 23 C 5.076319 8.855094 0.000000 24 C 7.818525 2.538279 9.810477 0.000000 25 C 2.091222 7.665379 5.632585 7.940122 0.000000 26 C 8.872789 3.026752 11.112361 1.403649 9.069562 27 C 7.970165 3.776003 9.772300 1.403113 7.734951 28 C 9.907937 4.409905 12.218390 2.425771 9.891454 29 C 9.105492 4.957992 11.007929 2.426605 8.678636 30 C 10.018200 5.218047 12.176671 2.803447 9.717898 31 C 11.243005 6.622984 13.447737 4.232096 10.792783 32 H 4.951408 4.211564 4.843793 5.688198 6.038574 33 H 3.198975 3.826953 6.131871 4.658798 3.871794 34 H 2.647204 4.617413 5.107723 6.062149 4.138177 35 H 6.408739 4.870653 5.727800 4.902300 6.524364 36 H 6.153149 5.780812 4.316973 6.399136 6.580864 37 H 7.009503 4.632022 5.933658 5.356878 7.591486 38 H 3.674321 5.673655 5.123852 5.632643 3.135434 39 H 4.681828 7.287915 3.372808 7.434394 4.269892 40 H 5.061205 8.514592 2.162746 9.987620 6.340425 41 H 5.773964 9.441276 2.145560 9.850103 5.534465 42 H 1.081171 6.949697 5.173561 8.209425 3.150804 43 H 7.615875 1.080684 9.826155 2.947983 8.470998 44 H 3.137002 8.482737 6.223277 8.501079 1.081514 45 H 9.034560 2.730375 11.355027 2.165210 9.458931 46 H 7.356979 4.041642 8.868123 2.147429 7.012605 47 H 10.766031 5.069360 13.208249 3.408693 10.811002 48 H 9.423968 5.899671 11.161582 3.409843 8.768768 26 27 28 29 30 26 C 0.000000 27 C 2.414876 0.000000 28 C 1.384978 2.789159 0.000000 29 C 2.790208 1.385911 2.427818 0.000000 30 C 2.412527 2.411795 1.403239 1.402095 0.000000 31 C 3.718311 3.718407 2.453030 2.452706 1.428650 32 H 6.806702 6.144699 8.075603 7.523989 8.394638 33 H 5.743690 4.965563 6.845996 6.205489 7.049996 34 H 7.093453 6.518521 8.312899 7.826729 8.642201 35 H 6.236062 4.698418 7.178557 5.885236 7.032999 36 H 7.689157 6.374423 8.750669 7.615499 8.723625 37 H 6.509858 5.558387 7.609706 6.809622 7.745424 38 H 6.960731 5.286005 7.817032 6.364151 7.561790 39 H 8.822728 7.038763 9.711087 8.116229 9.401539 40 H 11.155295 10.249373 12.393804 11.581721 12.594795 41 H 11.230624 9.506264 12.166950 10.587937 11.879419 42 H 9.194392 8.522799 10.309619 9.713620 10.551034 43 H 2.919850 4.321209 4.255001 5.321343 5.298408 44 H 9.629928 8.144857 10.339811 8.966561 10.039556 45 H 1.084906 3.404784 2.130527 3.875006 3.389005 46 H 3.393788 1.084125 3.873218 2.146896 3.397817 47 H 2.146621 3.873896 1.084746 3.410590 2.159883 48 H 3.875077 2.148289 3.410740 1.084876 2.158711 31 32 33 34 35 31 C 0.000000 32 H 9.795085 0.000000 33 H 8.367602 3.252326 0.000000 34 H 10.003366 2.608265 1.778829 0.000000 35 H 8.275175 3.059302 4.265115 4.749655 0.000000 36 H 10.003625 2.496605 4.716573 4.528284 1.776038 37 H 9.055096 2.473862 4.854046 4.878860 1.774125 38 H 8.729531 4.034682 2.601369 3.460619 3.491899 39 H 10.551028 4.320583 4.529146 4.580024 3.548874 40 H 13.952997 4.492406 6.150386 4.651736 6.436910 41 H 13.025113 5.806855 6.601289 6.114950 5.558374 42 H 11.821847 4.916991 3.581497 2.547559 6.845597 43 H 6.632630 5.144115 4.666417 5.398188 5.927385 44 H 11.017216 6.969214 4.766806 5.190393 7.118254 45 H 4.581564 6.836751 5.937499 7.107496 6.700124 46 H 4.596682 5.580643 4.485783 6.016724 3.842539 47 H 2.676327 8.951805 7.729893 9.149433 8.197465 48 H 2.675915 8.054406 6.701157 8.353269 6.102344 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990146 4.821796 0.000000 39 H 3.175064 4.715287 2.410001 0.000000 40 H 4.930068 6.131450 6.056733 4.951094 0.000000 41 H 4.524464 6.291425 4.767049 2.498433 4.300635 42 H 6.420608 7.188092 4.506249 5.352572 4.704372 43 H 6.816022 5.592847 6.668156 8.348353 9.354111 44 H 7.264386 8.336584 3.659499 4.653829 7.158902 45 H 7.997477 6.720825 7.481253 9.325169 11.190761 46 H 5.546692 4.949346 4.381439 6.023516 9.496053 47 H 9.735115 8.522296 8.844960 10.767471 13.294959 48 H 7.863138 7.223753 6.455338 8.093089 11.925279 41 42 43 44 45 41 H 0.000000 42 H 6.237424 0.000000 43 H 10.486275 7.612454 0.000000 44 H 5.801789 4.168008 9.290568 0.000000 45 H 11.666918 9.233381 2.258212 10.102310 0.000000 46 H 8.489176 7.974703 4.793575 7.396863 4.298028 47 H 13.217156 11.119831 4.703232 11.266811 2.452591 48 H 10.533421 10.121744 6.343007 8.937151 4.959851 46 47 48 46 H 0.000000 47 H 4.957961 0.000000 48 H 2.479245 4.306675 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741288 0.0624383 0.0594739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7662746562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000046 -0.000163 0.000182 Rot= 1.000000 -0.000039 0.000013 0.000024 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2798 2550. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3316 2888. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20976726 A.U. after 8 cycles NFock= 8 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 0.000042353 -0.000050187 0.000120219 2 9 -0.000007156 0.000020581 0.000039530 3 9 0.000074199 0.000008877 0.000010109 4 8 -0.000017447 -0.000095805 0.000024667 5 7 0.000019670 -0.000115406 -0.000103446 6 7 -0.000075050 0.000000629 -0.000027398 7 7 -0.000036534 -0.000012477 0.000037541 8 7 -0.000084004 0.000019111 0.000041770 9 7 0.000013821 0.000031953 -0.000159297 10 6 0.000045210 0.000119967 -0.000131294 11 6 0.000012233 -0.000090527 0.000083633 12 6 0.000019727 0.000029698 0.000080052 13 6 0.000002810 -0.000059696 0.000121165 14 6 0.000002972 0.000000166 -0.000015394 15 6 0.000012842 0.000033439 -0.000129327 16 6 -0.000037732 0.000023915 -0.000104972 17 6 -0.000073748 0.000000028 -0.000073362 18 6 0.000051424 -0.000026865 0.000045442 19 6 0.000071625 -0.000007305 0.000063097 20 6 0.000084246 0.000031421 -0.000005381 21 6 -0.000011041 0.000116599 0.000029720 22 6 -0.000034158 0.000015621 -0.000048237 23 6 -0.000140256 -0.000011791 -0.000021010 24 6 -0.000013247 -0.000000899 0.000023440 25 6 0.000047545 0.000000317 0.000046005 26 6 0.000008489 -0.000010087 0.000050812 27 6 0.000023787 0.000025957 -0.000107698 28 6 0.000087452 -0.000011503 0.000054732 29 6 -0.000061279 -0.000004235 -0.000025209 30 6 -0.000059568 0.000028971 -0.000178610 31 6 0.000000893 -0.000057809 0.000328586 32 1 0.000023159 0.000039453 -0.000037312 33 1 -0.000005847 -0.000006810 0.000015021 34 1 -0.000010114 0.000002030 -0.000018204 35 1 0.000006967 0.000000643 -0.000016653 36 1 0.000011232 0.000008620 0.000007621 37 1 -0.000011041 0.000013710 0.000002899 38 1 0.000022115 0.000024256 0.000009280 39 1 -0.000006755 -0.000003819 0.000002220 40 1 -0.000012006 -0.000002977 0.000001387 41 1 -0.000014520 0.000003216 -0.000011681 42 1 0.000012884 -0.000023255 -0.000025559 43 1 0.000000478 -0.000011338 0.000003252 44 1 0.000000690 -0.000011585 0.000010974 45 1 0.000012501 0.000017584 -0.000023827 46 1 0.000015282 0.000001400 0.000012613 47 1 -0.000006578 -0.000005932 0.000002763 48 1 -0.000008525 0.000002142 -0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328586 RMS 0.000057620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299241 RMS 0.000033429 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= -6.80D-07 DEPred=-1.27D-06 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 4.2426D-01 6.0230D-02 Trust test= 5.36D-01 RLast= 2.01D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00331 0.00374 0.00674 0.00732 Eigenvalues --- 0.00959 0.01142 0.01273 0.01481 0.01613 Eigenvalues --- 0.01686 0.01694 0.01784 0.01806 0.01974 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02158 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02261 0.02262 Eigenvalues --- 0.02273 0.02384 0.02476 0.02503 0.02540 Eigenvalues --- 0.02835 0.03087 0.03822 0.04788 0.04909 Eigenvalues --- 0.04930 0.05475 0.05598 0.05678 0.05836 Eigenvalues --- 0.06346 0.06606 0.07728 0.09344 0.12807 Eigenvalues --- 0.14711 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16012 0.16056 0.16093 0.16177 0.17068 Eigenvalues --- 0.17148 0.18593 0.18855 0.21958 0.22317 Eigenvalues --- 0.22606 0.23107 0.23360 0.23655 0.24119 Eigenvalues --- 0.24280 0.24563 0.24698 0.24946 0.24990 Eigenvalues --- 0.25000 0.25073 0.25100 0.25443 0.25801 Eigenvalues --- 0.26981 0.27523 0.28966 0.29281 0.30081 Eigenvalues --- 0.31523 0.31710 0.33008 0.33133 0.34418 Eigenvalues --- 0.34446 0.34511 0.34573 0.34784 0.35054 Eigenvalues --- 0.35361 0.35394 0.35403 0.35473 0.35485 Eigenvalues --- 0.35549 0.35615 0.35767 0.35853 0.35980 Eigenvalues --- 0.36175 0.39800 0.41203 0.41594 0.42285 Eigenvalues --- 0.42856 0.43072 0.44812 0.45569 0.46102 Eigenvalues --- 0.46611 0.46804 0.47317 0.47500 0.47702 Eigenvalues --- 0.47766 0.48045 0.48518 0.50233 0.52115 Eigenvalues --- 0.52692 0.53539 0.55622 0.56889 0.60258 Eigenvalues --- 0.62581 0.64883 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.08607868D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72997 0.90219 -0.28322 -0.26565 -0.09387 RFO-DIIS coefs: 0.04894 -0.02867 -0.00968 Iteration 1 RMS(Cart)= 0.00273472 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000346 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 3.30622 0.00011 -0.00046 0.00043 -0.00002 3.30620 R2 3.23542 -0.00002 0.00008 -0.00004 0.00004 3.23546 R3 2.55486 0.00003 -0.00010 0.00010 0.00000 2.55486 R4 2.53454 -0.00007 0.00014 -0.00018 -0.00004 2.53450 R5 2.65739 -0.00005 0.00024 -0.00023 0.00001 2.65739 R6 1.84700 0.00002 0.00010 -0.00005 0.00005 1.84705 R7 2.55408 -0.00006 0.00018 -0.00022 -0.00003 2.55405 R8 2.73998 0.00001 0.00029 -0.00024 0.00005 2.74003 R9 2.53582 0.00008 -0.00022 0.00025 0.00004 2.53586 R10 2.45511 -0.00002 0.00005 -0.00005 -0.00000 2.45511 R11 2.60295 0.00006 -0.00015 0.00015 -0.00000 2.60295 R12 2.50141 0.00002 0.00000 -0.00001 -0.00000 2.50141 R13 2.50308 -0.00002 0.00015 -0.00020 -0.00005 2.50304 R14 2.55772 0.00003 -0.00017 0.00015 -0.00002 2.55770 R15 2.19847 0.00008 -0.00007 0.00007 0.00000 2.19847 R16 2.95160 0.00007 -0.00018 0.00031 0.00013 2.95173 R17 2.92384 0.00006 -0.00006 0.00008 0.00003 2.92387 R18 2.90076 0.00005 -0.00039 0.00050 0.00011 2.90087 R19 2.89352 -0.00000 -0.00014 0.00017 0.00003 2.89355 R20 2.84583 -0.00000 0.00006 -0.00004 0.00003 2.84585 R21 2.06771 -0.00005 0.00013 -0.00017 -0.00004 2.06767 R22 2.06541 -0.00001 -0.00000 0.00001 0.00001 2.06542 R23 2.05953 -0.00001 0.00016 -0.00017 -0.00001 2.05952 R24 2.63821 -0.00003 0.00001 0.00005 0.00006 2.63827 R25 2.63988 0.00008 -0.00025 0.00025 0.00001 2.63989 R26 2.06161 0.00001 -0.00008 0.00007 -0.00001 2.06161 R27 2.06548 -0.00002 0.00009 -0.00011 -0.00002 2.06546 R28 2.06572 -0.00001 0.00004 -0.00006 -0.00002 2.06570 R29 2.61799 -0.00003 0.00005 -0.00010 -0.00005 2.61794 R30 2.63028 -0.00004 0.00012 -0.00010 0.00001 2.63029 R31 2.04865 -0.00001 0.00002 -0.00002 -0.00000 2.04865 R32 2.59610 -0.00002 0.00006 -0.00006 -0.00000 2.59610 R33 2.77818 0.00002 -0.00004 0.00010 0.00006 2.77824 R34 2.62120 0.00004 -0.00006 0.00011 0.00006 2.62125 R35 2.04739 0.00001 -0.00003 0.00005 0.00001 2.04740 R36 2.61954 0.00004 -0.00011 0.00009 -0.00002 2.61953 R37 2.04871 0.00002 -0.00006 0.00007 0.00002 2.04873 R38 2.04312 -0.00002 0.00008 -0.00008 -0.00001 2.04311 R39 2.04220 0.00000 -0.00004 0.00004 0.00000 2.04220 R40 2.65251 0.00005 -0.00009 0.00012 0.00003 2.65254 R41 2.65150 0.00008 -0.00025 0.00034 0.00009 2.65159 R42 2.04376 -0.00001 0.00006 -0.00007 -0.00001 2.04376 R43 2.61723 -0.00000 0.00001 -0.00006 -0.00005 2.61718 R44 2.05018 -0.00003 0.00007 -0.00007 -0.00000 2.05017 R45 2.61899 -0.00004 0.00012 -0.00016 -0.00004 2.61895 R46 2.04870 -0.00002 0.00006 -0.00009 -0.00003 2.04867 R47 2.65174 0.00004 -0.00015 0.00021 0.00006 2.65180 R48 2.04987 -0.00000 0.00000 0.00001 0.00001 2.04988 R49 2.64957 0.00005 -0.00011 0.00013 0.00001 2.64959 R50 2.05012 0.00000 -0.00002 0.00004 0.00002 2.05014 R51 2.69976 -0.00006 0.00017 -0.00021 -0.00004 2.69972 A1 1.56344 -0.00002 0.00011 -0.00011 0.00001 1.56345 A2 1.86949 0.00002 0.00011 -0.00035 -0.00023 1.86925 A3 2.09770 0.00008 0.00035 -0.00018 0.00017 2.09787 A4 1.91033 -0.00003 -0.00027 0.00028 0.00001 1.91035 A5 2.27471 -0.00005 -0.00006 -0.00008 -0.00014 2.27457 A6 1.95657 -0.00001 0.00003 -0.00001 0.00002 1.95659 A7 1.79367 0.00001 0.00051 -0.00055 -0.00003 1.79364 A8 1.79203 -0.00007 0.00046 -0.00047 -0.00001 1.79202 A9 1.87355 -0.00005 0.00000 -0.00016 -0.00016 1.87339 A10 1.90439 0.00007 0.00007 -0.00008 -0.00001 1.90438 A11 1.93136 0.00001 0.00007 0.00005 0.00012 1.93148 A12 1.91937 -0.00002 0.00051 -0.00048 0.00004 1.91941 A13 1.90865 0.00004 -0.00033 0.00032 -0.00001 1.90864 A14 1.92584 -0.00005 -0.00031 0.00033 0.00002 1.92586 A15 1.94257 -0.00001 -0.00030 0.00026 -0.00004 1.94253 A16 1.97247 0.00002 0.00028 -0.00028 0.00000 1.97247 A17 1.85482 -0.00001 0.00027 -0.00026 0.00002 1.85484 A18 1.92027 -0.00002 0.00022 -0.00019 0.00003 1.92030 A19 1.89845 0.00001 -0.00029 0.00033 0.00004 1.89849 A20 1.87141 0.00001 -0.00019 0.00015 -0.00004 1.87137 A21 1.94715 0.00008 0.00026 -0.00014 0.00012 1.94727 A22 1.89175 -0.00000 0.00009 0.00003 0.00013 1.89187 A23 1.87716 -0.00005 -0.00013 -0.00009 -0.00022 1.87694 A24 1.89604 -0.00001 -0.00007 0.00013 0.00006 1.89610 A25 1.94553 -0.00003 -0.00014 0.00004 -0.00009 1.94543 A26 1.90519 0.00001 -0.00001 0.00003 0.00001 1.90520 A27 2.14781 0.00003 -0.00047 0.00044 -0.00003 2.14778 A28 2.10619 -0.00000 0.00026 -0.00022 0.00004 2.10622 A29 2.02918 -0.00003 0.00021 -0.00022 -0.00001 2.02917 A30 1.92637 0.00002 -0.00015 0.00016 0.00001 1.92639 A31 1.93098 -0.00001 -0.00005 0.00001 -0.00004 1.93094 A32 1.91972 -0.00002 0.00011 -0.00013 -0.00002 1.91970 A33 1.89932 -0.00000 -0.00001 0.00002 0.00001 1.89933 A34 1.89615 0.00000 0.00004 -0.00000 0.00004 1.89619 A35 1.89050 0.00001 0.00007 -0.00006 0.00000 1.89050 A36 1.98173 0.00000 -0.00000 -0.00001 -0.00001 1.98173 A37 2.10832 0.00002 -0.00001 0.00008 0.00006 2.10839 A38 2.19274 -0.00002 0.00002 -0.00007 -0.00005 2.19268 A39 2.08306 -0.00000 -0.00014 0.00017 0.00003 2.08309 A40 2.04200 -0.00003 0.00029 -0.00032 -0.00002 2.04198 A41 2.15812 0.00003 -0.00016 0.00015 -0.00001 2.15812 A42 2.13455 0.00001 -0.00010 0.00012 0.00002 2.13457 A43 2.05679 -0.00000 0.00011 -0.00012 -0.00001 2.05678 A44 2.09182 -0.00001 -0.00001 -0.00000 -0.00001 2.09181 A45 2.00042 -0.00001 0.00001 -0.00002 -0.00001 2.00040 A46 2.07754 0.00003 -0.00013 0.00018 0.00005 2.07759 A47 2.20522 -0.00002 0.00012 -0.00016 -0.00004 2.20519 A48 2.04870 0.00000 -0.00001 0.00002 0.00002 2.04871 A49 2.11030 0.00001 -0.00003 0.00006 0.00004 2.11034 A50 2.12419 -0.00001 0.00003 -0.00009 -0.00005 2.12413 A51 2.06636 0.00000 -0.00002 0.00001 -0.00001 2.06635 A52 2.12101 0.00001 -0.00006 0.00008 0.00002 2.12103 A53 2.09582 -0.00001 0.00008 -0.00009 -0.00001 2.09581 A54 1.92693 0.00005 -0.00009 0.00009 -0.00000 1.92693 A55 2.14439 -0.00005 0.00012 -0.00013 -0.00001 2.14438 A56 2.21183 -0.00000 -0.00003 0.00005 0.00002 2.21185 A57 1.92259 0.00004 -0.00015 0.00015 -0.00001 1.92259 A58 2.10634 -0.00002 0.00007 -0.00006 0.00001 2.10634 A59 2.25424 -0.00001 0.00008 -0.00008 0.00000 2.25424 A60 2.06887 0.00002 -0.00010 0.00008 -0.00001 2.06886 A61 2.08486 0.00000 0.00002 0.00000 0.00002 2.08488 A62 2.12945 -0.00002 0.00008 -0.00008 -0.00000 2.12945 A63 2.12510 -0.00003 0.00023 -0.00028 -0.00005 2.12505 A64 2.08607 0.00002 -0.00011 0.00013 0.00002 2.08609 A65 2.07202 0.00002 -0.00012 0.00015 0.00002 2.07204 A66 2.00177 0.00004 -0.00061 0.00064 0.00004 2.00181 A67 2.12301 -0.00003 0.00035 -0.00041 -0.00006 2.12295 A68 2.15839 -0.00002 0.00026 -0.00024 0.00002 2.15841 A69 2.10989 -0.00000 0.00007 -0.00008 -0.00001 2.10988 A70 2.10125 0.00002 -0.00004 0.00010 0.00006 2.10131 A71 2.07202 -0.00001 -0.00003 -0.00002 -0.00005 2.07197 A72 2.11061 -0.00001 0.00000 -0.00002 -0.00002 2.11059 A73 2.07411 0.00000 -0.00005 0.00004 -0.00000 2.07411 A74 2.09847 0.00001 0.00005 -0.00002 0.00002 2.09849 A75 2.09130 -0.00003 0.00014 -0.00015 -0.00002 2.09129 A76 2.09855 0.00001 0.00005 -0.00005 -0.00000 2.09855 A77 2.09333 0.00003 -0.00019 0.00021 0.00002 2.09335 A78 2.09052 -0.00002 0.00019 -0.00020 -0.00001 2.09051 A79 2.09974 0.00000 -0.00004 0.00002 -0.00002 2.09972 A80 2.09292 0.00002 -0.00015 0.00018 0.00003 2.09295 A81 2.09201 0.00005 -0.00027 0.00031 0.00004 2.09205 A82 2.09512 -0.00009 0.00013 -0.00021 -0.00008 2.09504 A83 2.09605 0.00004 0.00015 -0.00010 0.00004 2.09610 A84 3.13820 0.00030 0.00189 0.00192 0.00381 3.14201 A85 3.14065 0.00004 0.00049 -0.00012 0.00037 3.14102 D1 0.00648 0.00001 0.00043 -0.00041 0.00002 0.00650 D2 3.11954 0.00001 0.00057 -0.00053 0.00005 3.11958 D3 -0.00406 -0.00001 -0.00011 0.00005 -0.00005 -0.00411 D4 3.13214 -0.00000 0.00002 0.00028 0.00030 3.13244 D5 -2.80506 0.00002 -0.00264 0.00111 -0.00153 -2.80658 D6 -0.72565 0.00001 -0.00198 0.00041 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0.00628 D25 -3.14050 0.00001 -0.00010 0.00036 0.00026 -3.14025 D26 0.00726 -0.00002 -0.00006 -0.00028 -0.00034 0.00692 D27 3.14084 -0.00000 -0.00004 0.00020 0.00016 3.14100 D28 -0.00847 0.00002 0.00040 -0.00031 0.00008 -0.00839 D29 3.13823 -0.00000 -0.00006 0.00008 0.00002 3.13825 D30 -0.92353 0.00001 -0.00090 0.00004 -0.00086 -0.92439 D31 1.24760 -0.00001 -0.00064 -0.00021 -0.00085 1.24675 D32 -2.98777 0.00001 -0.00055 -0.00034 -0.00089 -2.98865 D33 -2.99328 -0.00003 -0.00127 0.00050 -0.00077 -2.99406 D34 -0.82216 -0.00005 -0.00101 0.00025 -0.00076 -0.82292 D35 1.22566 -0.00004 -0.00092 0.00012 -0.00080 1.22486 D36 1.17259 0.00001 -0.00100 0.00019 -0.00081 1.17178 D37 -2.93947 -0.00001 -0.00074 -0.00007 -0.00080 -2.94027 D38 -0.89165 0.00001 -0.00065 -0.00019 -0.00084 -0.89249 D39 1.15622 0.00005 0.00055 0.00041 0.00095 1.15718 D40 -0.92809 0.00001 0.00032 0.00037 0.00069 -0.92740 D41 -3.02805 0.00003 0.00047 0.00023 0.00069 -3.02735 D42 -3.07628 0.00002 0.00089 -0.00011 0.00078 -3.07550 D43 1.12259 -0.00002 0.00066 -0.00015 0.00051 1.12310 D44 -0.97737 -0.00000 0.00081 -0.00029 0.00052 -0.97685 D45 -0.96929 0.00003 0.00061 0.00019 0.00080 -0.96849 D46 -3.05361 -0.00001 0.00038 0.00015 0.00054 -3.05307 D47 1.12962 -0.00000 0.00053 0.00001 0.00054 1.13016 D48 -3.10121 -0.00000 0.00083 0.00036 0.00119 -3.10002 D49 0.04563 -0.00001 0.00108 -0.00000 0.00108 0.04670 D50 1.12167 0.00004 0.00098 0.00033 0.00132 1.12298 D51 -2.01468 0.00003 0.00123 -0.00003 0.00120 -2.01347 D52 -0.99172 0.00006 0.00076 0.00051 0.00127 -0.99046 D53 2.15512 0.00005 0.00101 0.00014 0.00115 2.15627 D54 1.12724 0.00001 0.00026 0.00014 0.00040 1.12764 D55 -0.97600 0.00000 0.00040 0.00000 0.00041 -0.97559 D56 -3.06392 0.00001 0.00028 0.00016 0.00044 -3.06348 D57 -1.07304 0.00000 -0.00005 0.00045 0.00041 -1.07263 D58 3.10691 -0.00000 0.00010 0.00031 0.00041 3.10732 D59 1.01898 0.00001 -0.00002 0.00047 0.00045 1.01943 D60 -3.11816 -0.00000 0.00024 0.00018 0.00042 -3.11774 D61 1.06179 -0.00001 0.00038 0.00004 0.00042 1.06221 D62 -1.02614 -0.00000 0.00026 0.00020 0.00046 -1.02568 D63 1.93126 0.00001 -0.00100 0.00016 -0.00085 1.93041 D64 -1.24252 0.00000 -0.00084 0.00003 -0.00081 -1.24334 D65 -2.16867 -0.00000 -0.00102 0.00015 -0.00088 -2.16955 D66 0.94073 -0.00001 -0.00086 0.00002 -0.00084 0.93989 D67 -0.10679 0.00001 -0.00137 0.00053 -0.00084 -0.10763 D68 3.00262 0.00000 -0.00120 0.00040 -0.00081 3.00181 D69 -0.00107 0.00001 0.00009 -0.00008 0.00001 -0.00106 D70 3.14158 -0.00000 -0.00001 -0.00006 -0.00007 3.14151 D71 3.13549 0.00002 -0.00015 0.00027 0.00012 3.13561 D72 -0.00504 0.00001 -0.00025 0.00029 0.00004 -0.00501 D73 3.14097 0.00000 -0.00009 0.00015 0.00006 3.14103 D74 0.00778 0.00001 0.00011 -0.00002 0.00009 0.00787 D75 0.00429 -0.00001 0.00015 -0.00019 -0.00005 0.00424 D76 -3.12890 -0.00000 0.00034 -0.00036 -0.00002 -3.12892 D77 -3.13836 -0.00002 0.00007 -0.00016 -0.00009 -3.13845 D78 0.00316 -0.00001 -0.00001 -0.00008 -0.00009 0.00307 D79 0.00220 -0.00000 0.00017 -0.00018 -0.00001 0.00219 D80 -3.13947 0.00000 0.00009 -0.00009 -0.00001 -3.13947 D81 -0.00082 0.00000 0.00003 -0.00001 0.00003 -0.00079 D82 -3.14100 0.00000 -0.00005 0.00007 0.00002 -3.14098 D83 3.13221 -0.00000 -0.00017 0.00017 0.00000 3.13221 D84 -0.00798 -0.00000 -0.00025 0.00025 -0.00001 -0.00798 D85 0.00116 0.00001 -0.00021 0.00030 0.00008 0.00124 D86 -3.13446 -0.00000 -0.00036 0.00005 -0.00031 -3.13477 D87 3.13866 0.00001 0.00025 -0.00007 0.00019 3.13884 D88 0.00304 -0.00001 0.00011 -0.00032 -0.00021 0.00284 D89 -3.04384 -0.00002 -0.00156 -0.00091 -0.00248 -3.04631 D90 0.09831 -0.00002 -0.00146 -0.00101 -0.00246 0.09584 D91 0.10201 -0.00002 -0.00205 -0.00053 -0.00259 0.09943 D92 -3.03903 -0.00002 -0.00194 -0.00063 -0.00257 -3.04160 D93 -3.14136 -0.00000 0.00014 -0.00015 -0.00001 -3.14137 D94 0.00164 -0.00000 0.00003 -0.00004 -0.00001 0.00163 D95 0.00031 -0.00001 0.00022 -0.00023 -0.00001 0.00030 D96 -3.13987 -0.00001 0.00011 -0.00012 -0.00001 -3.13989 D97 3.14071 0.00000 -0.00024 0.00024 0.00000 3.14071 D98 -0.00230 0.00000 -0.00013 0.00012 -0.00000 -0.00230 D99 -0.00227 0.00000 -0.00015 0.00016 0.00001 -0.00226 D100 3.13791 0.00000 -0.00004 0.00005 0.00001 3.13791 D101 -3.13637 -0.00000 0.00003 -0.00015 -0.00011 -3.13648 D102 0.01252 -0.00001 -0.00003 -0.00024 -0.00028 0.01224 D103 0.00468 -0.00000 -0.00007 -0.00005 -0.00013 0.00455 D104 -3.12962 -0.00000 -0.00014 -0.00015 -0.00029 -3.12991 D105 3.13743 0.00000 -0.00006 0.00014 0.00008 3.13750 D106 -0.00217 0.00000 -0.00004 0.00010 0.00005 -0.00212 D107 -0.00363 0.00000 0.00004 0.00005 0.00009 -0.00354 D108 3.13996 0.00000 0.00006 0.00001 0.00007 3.14002 D109 -0.00254 0.00000 0.00006 0.00003 0.00009 -0.00244 D110 -3.14058 -0.00000 -0.00001 -0.00000 -0.00002 -3.14060 D111 3.13188 0.00001 0.00013 0.00013 0.00025 3.13214 D112 -0.00616 0.00000 0.00005 0.00009 0.00014 -0.00601 D113 0.00046 -0.00000 0.00000 -0.00002 -0.00002 0.00044 D114 -3.13978 -0.00000 -0.00001 -0.00001 -0.00003 -3.13980 D115 3.14003 0.00000 -0.00002 0.00002 0.00001 3.14003 D116 -0.00021 0.00000 -0.00003 0.00003 -0.00000 -0.00021 D117 -0.00072 -0.00000 -0.00002 0.00000 -0.00002 -0.00074 D118 -3.14093 -0.00000 -0.00007 -0.00002 -0.00009 -3.14102 D119 3.13733 0.00000 0.00006 0.00003 0.00009 3.13742 D120 -0.00288 -0.00000 0.00001 0.00002 0.00002 -0.00285 D121 0.00175 0.00000 -0.00001 -0.00001 -0.00002 0.00174 D122 -3.14122 0.00000 0.00004 0.00001 0.00005 -3.14117 D123 -3.14119 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D124 -0.00098 0.00000 0.00005 0.00001 0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.014501 0.000006 NO RMS Displacement 0.002734 0.000004 NO Predicted change in Energy=-1.255298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751895 -1.703698 2.573503 2 9 0 -3.569098 -1.131845 1.738316 3 9 0 -7.010092 -1.119995 -1.432135 4 8 0 -0.871663 0.277392 -1.261731 5 7 0 -2.127088 2.044650 0.713022 6 7 0 1.549577 -1.019656 0.236708 7 7 0 -1.819512 2.736863 -0.406313 8 7 0 -3.479268 3.766909 0.718533 9 7 0 8.652702 0.950920 -1.667259 10 6 0 -1.560421 -0.213662 -0.138357 11 6 0 -0.887336 -1.563683 0.266867 12 6 0 -1.436309 0.806830 1.018001 13 6 0 -3.037467 -0.462283 -0.474481 14 6 0 -0.806799 -2.524164 -0.922911 15 6 0 0.477895 -1.381442 0.875842 16 6 0 -3.968652 -0.905009 0.466806 17 6 0 -3.518246 -0.255635 -1.769729 18 6 0 2.652095 -0.968416 1.060791 19 6 0 -5.304011 -1.133187 0.177057 20 6 0 -4.850112 -0.471027 -2.111927 21 6 0 -3.117464 2.670389 1.367512 22 6 0 2.405071 -1.308089 2.368813 23 6 0 -5.721820 -0.906660 -1.126087 24 6 0 3.947903 -0.565865 0.494872 25 6 0 -2.660945 3.757621 -0.359505 26 6 0 5.128534 -0.602130 1.253205 27 6 0 4.015585 -0.131857 -0.837761 28 6 0 6.338769 -0.213048 0.703622 29 6 0 5.220873 0.258875 -1.399277 30 6 0 6.392243 0.221455 -0.629613 31 6 0 7.638305 0.623183 -1.201383 32 1 0 -1.528033 -2.007353 1.034888 33 1 0 -0.378056 1.031644 1.173408 34 1 0 -1.858253 0.414533 1.943116 35 1 0 -0.153315 -2.117280 -1.695947 36 1 0 -1.798468 -2.690803 -1.351232 37 1 0 -0.406257 -3.488148 -0.598540 38 1 0 -1.071063 1.232063 -1.326449 39 1 0 -2.814226 0.076730 -2.524153 40 1 0 -5.989298 -1.475183 0.943385 41 1 0 -5.209653 -0.307146 -3.121498 42 1 0 -3.530724 2.302816 2.296506 43 1 0 3.087991 -1.342137 3.205677 44 1 0 -2.674885 4.517064 -1.129384 45 1 0 5.109323 -0.943369 2.282868 46 1 0 3.105133 -0.104492 -1.425657 47 1 0 7.244920 -0.246164 1.299004 48 1 0 5.261314 0.594304 -2.430216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437965 0.000000 3 F 8.754102 4.678926 0.000000 4 O 4.611906 4.273451 6.297781 0.000000 5 N 5.079374 3.636034 6.201646 2.932395 0.000000 6 N 2.562191 5.335564 8.721412 3.128906 4.809855 7 N 5.933803 4.756825 6.547502 2.771129 1.351545 8 N 7.160391 5.004580 6.401088 4.785162 2.189657 9 N 9.351674 12.857225 15.800857 9.556758 11.093505 10 C 3.862797 2.898231 5.673995 1.406232 2.479099 11 C 2.833241 3.089254 6.369585 2.392992 3.841367 12 C 3.675674 2.970875 6.386147 2.407552 1.449961 13 C 5.019022 2.372217 4.139014 2.420246 2.919532 14 C 3.915048 4.080560 6.380583 2.822715 5.029264 15 C 1.749565 4.145396 7.839965 3.023616 4.307035 16 C 5.230645 1.351975 3.592013 3.738616 3.486039 17 C 6.260565 3.616174 3.613042 2.747105 3.659329 18 C 2.537655 6.260110 9.979755 4.400342 5.660397 19 C 6.537771 2.333979 2.345290 4.868835 4.525346 20 C 7.406431 4.111211 2.355587 4.136547 4.660883 21 C 5.963136 3.846876 6.112085 4.205113 1.341921 22 C 1.712131 6.009932 10.155190 5.141165 5.875624 23 C 7.498749 3.590227 1.341202 4.994437 5.001465 24 C 3.978673 7.640143 11.139931 5.198553 6.615730 25 C 7.076441 5.397450 6.622443 4.015910 2.090355 26 C 4.702298 8.727240 12.442888 6.565122 7.742176 27 C 4.975850 8.072395 11.085813 4.922644 6.698846 28 C 6.077141 10.004029 13.549025 7.489557 8.761735 29 C 6.293365 9.436216 12.308488 6.094117 7.851327 30 C 6.766069 10.327962 13.493187 7.291572 8.815084 31 C 8.190652 11.718696 14.753557 8.517204 10.052284 32 H 2.767240 2.329651 6.076724 3.305350 4.108673 33 H 3.274012 3.896480 7.443273 2.596622 2.072980 34 H 3.420111 2.315214 6.347326 3.356071 2.059778 35 H 4.383910 4.942957 6.933943 2.537523 5.198132 36 H 4.783543 3.887260 5.443804 3.110813 5.176258 37 H 3.819351 4.584389 7.064960 3.851716 5.940817 38 H 5.210710 4.606627 6.388693 0.977418 2.436171 39 H 6.470954 4.494344 4.497771 2.325408 3.850217 40 H 6.939250 2.570441 2.609842 5.841596 5.230580 41 H 8.362025 5.195127 2.599279 4.755899 5.453136 42 H 5.871091 3.479935 6.142020 4.882007 2.131728 43 H 2.446980 6.820132 11.114402 6.185424 6.699306 44 H 8.009499 6.397929 7.117732 4.609115 3.131673 45 H 4.432803 8.697531 12.677250 7.058799 7.984881 46 H 4.908001 7.457314 10.166074 3.998452 6.047222 47 H 6.775553 10.859116 14.540566 8.527039 9.665699 48 H 7.117084 9.916271 12.430704 6.251336 8.159162 6 7 8 9 10 6 N 0.000000 7 N 5.086813 0.000000 8 N 6.959356 2.254122 0.000000 9 N 7.613320 10.697983 12.680950 0.000000 10 C 3.234561 2.973974 4.501242 10.392385 0.000000 11 C 2.497082 4.451608 5.944520 10.053676 1.561988 12 C 3.586361 2.429103 3.609076 10.441242 1.547246 13 C 4.675192 3.423828 4.416395 11.835536 1.535075 14 C 3.026676 5.382459 7.029511 10.105069 2.553799 15 C 1.299186 4.886966 6.495337 8.873261 2.558719 16 C 5.524214 4.317912 4.704219 12.934345 2.577549 17 C 5.503849 3.701303 4.730098 12.231037 2.548768 18 C 1.377420 5.989721 7.754615 6.865377 4.444424 19 C 6.854788 5.240166 5.256789 14.231474 3.867749 20 C 6.839086 4.731196 5.277387 13.584758 3.844903 21 C 6.056106 2.198989 1.324550 12.276124 3.606906 22 C 2.315370 6.473798 7.943833 7.773410 4.817551 23 C 7.398864 5.387146 5.502173 14.504149 4.332793 24 C 2.454494 6.706953 8.601502 5.395422 5.555777 25 C 6.395806 1.323687 1.353479 11.729723 4.126880 26 C 3.743865 7.885316 9.667918 4.833305 6.843206 27 C 2.832643 6.516445 8.590416 4.833563 5.620294 28 C 4.879035 8.745940 10.594061 3.511437 7.943937 29 C 4.217760 7.529504 9.616854 3.511152 6.913694 30 C 5.073685 8.591278 10.575182 2.592008 7.979694 31 C 6.468356 9.723686 11.711939 1.163380 9.297682 32 H 3.329312 4.966851 6.103238 10.940765 2.143568 33 H 2.966649 2.735157 4.160060 9.467338 2.160903 34 H 4.072104 3.303715 3.919914 11.126666 2.194508 35 H 2.799960 5.291699 7.177421 9.325267 2.833690 36 H 4.064934 5.509344 6.986491 11.071990 2.768386 37 H 3.258279 6.386314 7.988363 10.144567 3.502303 38 H 3.792288 1.916050 4.050537 9.733797 1.934206 39 H 5.278938 3.542740 4.957289 11.532081 2.710788 40 H 7.585614 6.078662 5.816386 15.069493 4.730386 41 H 7.581055 5.303892 5.859863 13.995085 4.714314 42 H 6.410229 3.228292 2.153187 12.883125 4.017874 43 H 3.359389 7.332687 8.684304 7.744006 5.836417 44 H 7.097010 2.103238 2.150479 11.887848 4.960235 45 H 4.106627 8.293646 9.919565 5.634481 7.133043 46 H 2.453719 5.776200 7.933451 5.652237 4.841121 47 H 5.844972 9.693837 11.465161 3.494794 8.921945 48 H 4.847096 7.669735 9.817221 3.494394 7.241650 11 12 13 14 15 11 C 0.000000 12 C 2.546547 0.000000 13 C 2.527002 2.530189 0.000000 14 C 1.531202 3.906269 3.070557 0.000000 15 C 1.505960 2.910828 3.876337 2.488325 0.000000 16 C 3.157267 3.105957 1.396113 3.814484 4.490665 17 C 3.574969 3.637957 1.396969 3.635282 4.922970 18 C 3.675898 4.457396 5.914756 4.280113 2.220798 19 C 4.438515 4.407944 2.451905 4.834218 5.829268 20 C 4.749332 4.804520 2.442742 4.688018 6.176024 21 C 4.910423 2.534027 3.634965 6.129322 5.439272 22 C 3.914518 4.588439 6.198462 4.757141 2.438924 23 C 5.073878 5.089083 2.797823 5.178323 6.532197 24 C 4.942384 5.581012 7.053068 5.334063 3.584866 25 C 5.643961 3.479141 4.238228 6.573895 6.147224 26 C 6.171559 6.718456 8.347935 6.607410 4.730558 27 C 5.225798 5.835078 7.070127 5.383843 4.124700 28 C 7.364208 7.847982 9.453245 7.684140 5.978683 29 C 6.588472 7.103630 8.341193 6.656205 5.510232 30 C 7.548686 8.021441 9.455738 7.710425 6.309928 31 C 8.923267 9.343876 10.755405 9.016824 7.720419 32 H 1.094163 2.815728 2.635114 2.149476 2.107322 33 H 2.795873 1.092974 3.466962 4.149957 2.577631 34 H 2.768723 1.089849 2.829157 4.237405 3.134037 35 H 2.167463 4.190705 3.542503 1.090955 2.748451 36 H 2.172281 4.240030 2.696314 1.092994 3.443270 37 H 2.164240 4.703302 4.011797 1.093122 2.719143 38 H 3.223135 2.410533 2.731922 3.787072 3.752301 39 H 3.767446 3.870213 2.131086 3.654913 4.952200 40 H 5.147381 5.093413 3.427771 5.607291 6.468225 41 H 5.634033 5.710912 3.427705 5.397599 7.034276 42 H 5.104581 2.873869 3.945560 6.409691 5.626817 43 H 4.948627 5.465646 7.199927 5.797570 3.498897 44 H 6.490017 4.462193 5.035302 7.287747 6.982358 45 H 6.356805 6.892633 8.614210 6.912050 4.860223 46 H 4.575334 5.237048 6.226097 4.627178 3.718855 47 H 8.302695 8.749371 10.436448 8.657735 6.874631 48 H 7.052451 7.536148 8.591335 6.987046 6.141229 16 17 18 19 20 16 C 0.000000 17 C 2.372054 0.000000 18 C 6.647640 6.825908 0.000000 19 C 1.385354 2.783709 8.006732 0.000000 20 C 2.759561 1.391890 8.160677 2.425681 0.000000 21 C 3.784080 4.308657 6.828088 4.545917 4.997705 22 C 6.663666 7.302115 1.373797 8.016504 8.568278 23 C 2.368736 2.386178 8.654981 1.387106 1.386193 24 C 7.923866 7.808204 1.470181 9.274739 9.176571 25 C 4.912535 4.339345 7.251279 5.585132 5.073943 26 C 9.136134 9.166515 2.510765 10.501339 10.531604 27 C 8.126973 7.592266 2.482628 9.428011 8.963209 28 C 10.333335 10.162678 3.780174 11.690948 11.540577 29 C 9.449035 8.762087 3.762553 10.732934 10.122518 30 C 10.479465 9.987256 4.273402 11.802039 11.360780 31 C 11.825382 11.205533 5.702010 13.133487 12.569286 32 H 2.737609 3.859449 4.307381 3.969642 4.826899 33 H 4.140325 4.492209 3.632456 5.472134 5.748976 34 H 2.893867 4.121884 4.799404 4.169851 5.116524 35 H 4.550154 3.846288 4.097538 5.568327 4.994306 36 H 3.347240 3.010452 5.347147 4.129246 3.849493 37 H 4.527496 4.637381 4.296039 5.489571 5.580431 38 H 4.022294 2.898007 4.939932 5.076690 4.218850 39 H 3.352960 1.084097 6.620031 3.867747 2.148209 40 H 2.152960 3.867090 8.657036 1.083438 3.411892 41 H 3.843624 2.165822 8.929496 3.401722 1.084140 42 H 3.718834 4.804175 7.103182 4.409391 5.373013 43 H 7.582131 8.341315 2.220407 8.924232 9.594229 44 H 5.798321 4.888758 7.953872 6.367451 5.529742 45 H 9.257926 9.556751 2.744462 10.625818 10.896224 46 H 7.366185 6.634033 2.670961 8.622101 7.993200 47 H 11.263695 11.192094 4.655367 12.630173 12.568803 48 H 9.789430 8.845299 4.630038 11.018539 10.172373 21 22 23 24 25 21 C 0.000000 22 C 6.879628 0.000000 23 C 5.078975 8.855610 0.000000 24 C 7.820119 2.538283 9.810565 0.000000 25 C 2.091188 7.666136 5.631351 7.943510 0.000000 26 C 8.872369 3.026584 11.112333 1.403664 9.071066 27 C 7.974723 3.776162 9.772436 1.403159 7.741629 28 C 9.908345 4.409757 12.218295 2.425757 9.894003 29 C 9.110345 4.958086 11.007981 2.426613 8.685931 30 C 10.020993 5.218007 12.176602 2.803415 9.723046 31 C 11.246192 6.622904 13.447640 4.232042 10.798519 32 H 4.951586 4.211607 4.844501 5.688179 6.038439 33 H 3.198049 3.827419 6.131926 4.661155 3.871995 34 H 2.646851 4.617854 5.108103 6.063830 4.137948 35 H 6.410362 4.870565 5.727006 4.901690 6.526005 36 H 6.154161 5.781036 4.315848 6.398769 6.580999 37 H 7.010248 4.632646 5.932756 5.356678 7.592228 38 H 3.676134 5.673697 5.122872 5.633807 3.137060 39 H 4.686584 7.286968 3.372795 7.433291 4.272956 40 H 5.060937 8.516173 2.162748 9.988793 6.337010 41 H 5.778769 9.440838 2.145553 9.849157 5.535959 42 H 1.081168 6.948203 5.178396 8.210059 3.150772 43 H 7.614913 1.080685 9.826830 2.947968 8.471618 44 H 3.136968 8.483852 6.220981 8.505040 1.081509 45 H 9.032008 2.730089 11.354999 2.165257 9.458251 46 H 7.363591 4.041873 8.868389 2.147454 7.021414 47 H 10.765221 5.069153 13.208091 3.408689 10.812359 48 H 9.430630 5.899822 11.161670 3.409865 8.778189 26 27 28 29 30 26 C 0.000000 27 C 2.414944 0.000000 28 C 1.384953 2.789200 0.000000 29 C 2.790254 1.385890 2.427877 0.000000 30 C 2.412520 2.411775 1.403270 1.402102 0.000000 31 C 3.718245 3.718388 2.452982 2.452725 1.428628 32 H 6.806776 6.144591 8.075632 7.523874 8.394576 33 H 5.744399 4.970173 6.847313 6.209983 7.052959 34 H 7.093995 6.521793 8.313926 7.830060 8.644471 35 H 6.236273 4.696607 7.178522 5.883538 7.032146 36 H 7.689539 6.372995 8.750789 7.614070 8.722942 37 H 6.510912 5.556493 7.610341 6.807787 7.744787 38 H 6.960882 5.288959 7.817617 6.367171 7.563587 39 H 8.821378 7.038021 9.709779 8.115500 9.400494 40 H 11.156361 10.250595 12.394826 11.582874 12.595851 41 H 11.229566 9.505324 12.165789 10.586893 11.878253 42 H 9.192928 8.526314 10.308915 9.717353 10.552701 43 H 2.919516 4.321412 4.254724 5.321469 5.298334 44 H 9.632041 8.152294 10.343105 8.974855 10.045638 45 H 1.084906 3.404871 2.130475 3.875052 3.388989 46 H 3.393832 1.084109 3.873243 2.146878 3.397796 47 H 2.146602 3.873944 1.084752 3.410653 2.159928 48 H 3.875136 2.148270 3.410816 1.084889 2.158747 31 32 33 34 35 31 C 0.000000 32 H 9.795018 0.000000 33 H 8.370694 3.252252 0.000000 34 H 10.005799 2.607577 1.778836 0.000000 35 H 8.274302 3.059313 4.266079 4.749703 0.000000 36 H 10.002882 2.496759 4.716777 4.527628 1.776031 37 H 9.054361 2.473705 4.854804 4.878445 1.774138 38 H 8.731522 4.034668 2.601866 3.460936 3.492405 39 H 10.550058 4.320239 4.529761 4.580883 3.546837 40 H 13.954022 4.493825 6.150051 4.651454 6.437163 41 H 13.023915 5.806942 6.601735 6.115801 5.556558 42 H 11.823857 4.917318 3.580020 2.547088 6.847177 43 H 6.632497 5.144173 4.666738 5.398637 5.927296 44 H 11.024037 6.969029 4.767224 5.190174 7.119960 45 H 4.581467 6.836959 5.936574 7.106789 6.701075 46 H 4.596679 5.580447 4.492054 6.021065 3.839512 47 H 2.676276 8.951885 7.730351 9.149817 8.197847 48 H 2.675995 8.054241 6.706703 8.357427 6.100004 36 37 38 39 40 36 H 0.000000 37 H 1.772162 0.000000 38 H 3.989813 4.822055 0.000000 39 H 3.172813 4.713243 2.409959 0.000000 40 H 4.930117 6.131876 6.055605 4.951094 0.000000 41 H 4.522371 6.289412 4.766475 2.498450 4.300631 42 H 6.422066 7.188800 4.508020 5.357945 4.706252 43 H 6.816290 5.593496 6.668164 8.347473 9.355899 44 H 7.264342 8.337379 3.660917 4.656324 7.154630 45 H 7.998612 6.723098 7.480432 9.323663 11.191802 46 H 5.544353 4.946020 4.385982 6.023151 9.497359 47 H 9.735650 8.523594 8.844984 10.766021 13.295920 48 H 7.861085 7.220999 6.459415 8.092654 11.926451 41 42 43 44 45 41 H 0.000000 42 H 6.243834 0.000000 43 H 10.485955 7.610497 0.000000 44 H 5.802290 4.167982 9.291595 0.000000 45 H 11.665900 9.229752 2.257515 10.102163 0.000000 46 H 8.488381 7.980240 4.793883 7.406428 4.298099 47 H 13.215935 11.117860 4.702831 11.268893 2.452521 48 H 10.532409 10.127233 6.343219 8.947819 4.959910 46 47 48 46 H 0.000000 47 H 4.957992 0.000000 48 H 2.479228 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740607 0.0624170 0.0594770 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6563528207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000110 0.000124 -0.000164 Rot= 1.000000 -0.000037 -0.000008 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1346 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3155 595. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20976831 A.U. after 8 cycles NFock= 8 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 0.000052209 -0.000048423 0.000127974 2 9 0.000003796 0.000002147 0.000027375 3 9 0.000059336 0.000007439 0.000005553 4 8 -0.000059406 -0.000037345 0.000014012 5 7 0.000063792 -0.000085654 -0.000065106 6 7 -0.000064465 -0.000007461 -0.000033149 7 7 -0.000053155 -0.000040147 0.000033398 8 7 -0.000080924 0.000039774 0.000044726 9 7 0.000082727 0.000013916 -0.000022298 10 6 0.000044168 0.000102433 -0.000113059 11 6 0.000003182 -0.000060755 0.000071206 12 6 0.000002597 0.000012550 0.000079613 13 6 0.000008157 -0.000047584 0.000147029 14 6 0.000004036 0.000008403 0.000003392 15 6 0.000012812 0.000045765 -0.000143270 16 6 -0.000005896 0.000035128 -0.000111526 17 6 -0.000063575 -0.000006858 -0.000068506 18 6 0.000061252 -0.000011143 0.000041033 19 6 0.000041132 -0.000008645 0.000037936 20 6 0.000086208 0.000032085 -0.000010766 21 6 -0.000028573 0.000060947 -0.000000581 22 6 -0.000047051 0.000005550 -0.000048187 23 6 -0.000120928 -0.000016876 0.000005292 24 6 -0.000026224 0.000001461 0.000014836 25 6 0.000063803 0.000008666 0.000020913 26 6 -0.000011912 -0.000018806 0.000053141 27 6 0.000025997 0.000006587 -0.000049856 28 6 0.000068638 0.000000101 0.000019053 29 6 -0.000032682 0.000013039 -0.000055495 30 6 0.000023454 -0.000004815 0.000010069 31 6 -0.000135045 -0.000013946 0.000028506 32 1 -0.000006912 0.000032109 -0.000026017 33 1 -0.000003921 -0.000009963 0.000005119 34 1 0.000004254 0.000002379 -0.000012065 35 1 0.000008543 0.000000820 -0.000017884 36 1 0.000009870 0.000004508 0.000006008 37 1 -0.000004105 0.000010060 0.000001391 38 1 0.000028322 -0.000007257 0.000007406 39 1 -0.000005865 0.000001292 0.000000521 40 1 -0.000006556 -0.000000449 0.000000419 41 1 -0.000010158 0.000003077 -0.000006541 42 1 0.000014204 -0.000021728 -0.000020651 43 1 -0.000006892 -0.000011296 0.000003490 44 1 -0.000001021 -0.000004871 0.000011702 45 1 0.000008538 0.000015909 -0.000025291 46 1 0.000007972 0.000001965 0.000006803 47 1 -0.000010084 -0.000004572 -0.000002012 48 1 -0.000003647 0.000000485 0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147029 RMS 0.000043637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112435 RMS 0.000021105 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.05D-06 DEPred=-1.26D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 4.2426D-01 3.2733D-02 Trust test= 8.40D-01 RLast= 1.09D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00335 0.00380 0.00698 0.00726 Eigenvalues --- 0.00971 0.01162 0.01273 0.01489 0.01604 Eigenvalues --- 0.01688 0.01726 0.01784 0.01798 0.01983 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02170 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02387 0.02501 0.02506 0.02582 Eigenvalues --- 0.02904 0.03598 0.03831 0.04803 0.04946 Eigenvalues --- 0.05248 0.05523 0.05601 0.05678 0.05850 Eigenvalues --- 0.06606 0.07685 0.08369 0.09344 0.12809 Eigenvalues --- 0.14706 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16014 0.16056 0.16077 0.16250 0.17095 Eigenvalues --- 0.17164 0.18740 0.19036 0.21971 0.22310 Eigenvalues --- 0.22605 0.23226 0.23434 0.23730 0.24113 Eigenvalues --- 0.24293 0.24595 0.24754 0.24947 0.24998 Eigenvalues --- 0.25004 0.25085 0.25196 0.25699 0.25860 Eigenvalues --- 0.26745 0.27560 0.28880 0.29277 0.30214 Eigenvalues --- 0.31045 0.31704 0.33140 0.33487 0.34417 Eigenvalues --- 0.34449 0.34464 0.34549 0.34790 0.35094 Eigenvalues --- 0.35384 0.35399 0.35434 0.35471 0.35489 Eigenvalues --- 0.35529 0.35608 0.35775 0.35844 0.35967 Eigenvalues --- 0.36246 0.39978 0.41197 0.41587 0.42293 Eigenvalues --- 0.42850 0.43159 0.44769 0.45592 0.46085 Eigenvalues --- 0.46631 0.46718 0.47389 0.47492 0.47559 Eigenvalues --- 0.47979 0.48124 0.48503 0.49462 0.52090 Eigenvalues --- 0.52839 0.53736 0.55375 0.56716 0.60478 Eigenvalues --- 0.62937 0.64969 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.31141245D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92278 0.09553 0.33242 -0.23912 -0.16814 RFO-DIIS coefs: -0.02365 0.06977 -0.00552 0.01593 Iteration 1 RMS(Cart)= 0.00225884 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30620 0.00011 -0.00008 0.00031 0.00023 3.30643 R2 3.23546 -0.00003 0.00013 -0.00015 -0.00002 3.23544 R3 2.55486 0.00003 0.00004 0.00001 0.00005 2.55491 R4 2.53450 -0.00006 -0.00006 -0.00005 -0.00011 2.53440 R5 2.65739 -0.00005 0.00007 -0.00014 -0.00007 2.65732 R6 1.84705 -0.00002 0.00005 -0.00005 -0.00001 1.84704 R7 2.55405 -0.00006 0.00019 -0.00026 -0.00007 2.55398 R8 2.74003 -0.00002 0.00006 -0.00011 -0.00005 2.73998 R9 2.53586 0.00006 -0.00007 0.00016 0.00009 2.53595 R10 2.45511 -0.00002 -0.00006 0.00002 -0.00004 2.45507 R11 2.60295 0.00005 -0.00002 0.00008 0.00006 2.60301 R12 2.50141 0.00002 -0.00003 0.00003 0.00001 2.50141 R13 2.50304 0.00001 0.00006 -0.00009 -0.00003 2.50301 R14 2.55770 0.00004 -0.00005 0.00009 0.00004 2.55774 R15 2.19847 0.00008 -0.00004 0.00007 0.00003 2.19850 R16 2.95173 0.00003 0.00025 -0.00009 0.00016 2.95189 R17 2.92387 0.00002 0.00005 -0.00001 0.00004 2.92391 R18 2.90087 0.00001 -0.00008 0.00015 0.00008 2.90095 R19 2.89355 -0.00001 0.00002 -0.00002 0.00000 2.89356 R20 2.84585 -0.00001 0.00008 -0.00008 -0.00001 2.84585 R21 2.06767 -0.00003 0.00002 -0.00006 -0.00005 2.06762 R22 2.06542 -0.00001 -0.00001 0.00000 -0.00000 2.06542 R23 2.05952 -0.00001 0.00006 -0.00010 -0.00004 2.05948 R24 2.63827 -0.00006 0.00000 -0.00005 -0.00005 2.63822 R25 2.63989 0.00007 -0.00006 0.00015 0.00009 2.63998 R26 2.06161 0.00002 -0.00006 0.00007 0.00002 2.06162 R27 2.06546 -0.00001 0.00003 -0.00007 -0.00003 2.06542 R28 2.06570 -0.00001 0.00001 -0.00003 -0.00002 2.06568 R29 2.61794 -0.00001 -0.00003 -0.00002 -0.00005 2.61789 R30 2.63029 -0.00004 0.00003 -0.00007 -0.00005 2.63024 R31 2.04865 -0.00000 0.00001 -0.00001 -0.00000 2.04864 R32 2.59610 -0.00001 -0.00002 -0.00000 -0.00002 2.59608 R33 2.77824 -0.00000 0.00004 -0.00000 0.00003 2.77827 R34 2.62125 0.00002 0.00004 0.00003 0.00006 2.62131 R35 2.04740 0.00000 -0.00000 0.00001 0.00001 2.04741 R36 2.61953 0.00005 -0.00002 0.00007 0.00005 2.61958 R37 2.04873 0.00001 -0.00000 0.00003 0.00003 2.04875 R38 2.04311 -0.00002 0.00006 -0.00008 -0.00003 2.04308 R39 2.04220 0.00000 0.00001 -0.00000 0.00000 2.04220 R40 2.65254 0.00003 -0.00005 0.00009 0.00004 2.65259 R41 2.65159 0.00004 0.00001 0.00010 0.00011 2.65169 R42 2.04376 -0.00001 0.00005 -0.00006 -0.00001 2.04375 R43 2.61718 0.00002 -0.00005 0.00005 -0.00000 2.61718 R44 2.05017 -0.00003 0.00005 -0.00009 -0.00004 2.05014 R45 2.61895 -0.00002 -0.00001 -0.00005 -0.00006 2.61890 R46 2.04867 -0.00001 0.00000 -0.00003 -0.00003 2.04864 R47 2.65180 0.00002 0.00001 0.00006 0.00006 2.65186 R48 2.04988 -0.00001 0.00002 -0.00002 -0.00000 2.04988 R49 2.64959 0.00003 -0.00004 0.00008 0.00004 2.64963 R50 2.05014 -0.00001 0.00003 -0.00002 0.00001 2.05015 R51 2.69972 -0.00005 0.00005 -0.00013 -0.00008 2.69963 A1 1.56345 -0.00003 0.00008 -0.00015 -0.00006 1.56339 A2 1.86925 0.00002 0.00022 -0.00025 -0.00002 1.86923 A3 2.09787 0.00004 0.00019 -0.00006 0.00013 2.09800 A4 1.91035 -0.00003 -0.00014 0.00009 -0.00005 1.91030 A5 2.27457 -0.00001 -0.00003 -0.00002 -0.00005 2.27451 A6 1.95659 -0.00001 0.00013 -0.00012 0.00001 1.95660 A7 1.79364 0.00002 0.00046 -0.00044 0.00003 1.79367 A8 1.79202 -0.00006 0.00060 -0.00066 -0.00006 1.79195 A9 1.87339 -0.00001 0.00015 -0.00015 0.00000 1.87339 A10 1.90438 0.00005 0.00009 0.00015 0.00024 1.90462 A11 1.93148 -0.00001 -0.00001 0.00005 0.00004 1.93152 A12 1.91941 -0.00004 0.00025 -0.00041 -0.00017 1.91925 A13 1.90864 0.00002 -0.00025 0.00015 -0.00010 1.90853 A14 1.92586 -0.00001 -0.00022 0.00021 -0.00001 1.92585 A15 1.94253 0.00002 -0.00014 0.00015 0.00001 1.94254 A16 1.97247 0.00001 0.00023 -0.00023 -0.00001 1.97247 A17 1.85484 -0.00002 0.00008 -0.00020 -0.00012 1.85471 A18 1.92030 -0.00003 0.00013 -0.00023 -0.00009 1.92021 A19 1.89849 0.00001 -0.00013 0.00023 0.00010 1.89858 A20 1.87137 0.00002 -0.00019 0.00032 0.00013 1.87150 A21 1.94727 0.00001 0.00019 -0.00017 0.00002 1.94729 A22 1.89187 0.00001 0.00003 0.00010 0.00013 1.89200 A23 1.87694 -0.00001 -0.00009 -0.00003 -0.00012 1.87683 A24 1.89610 0.00000 -0.00006 0.00010 0.00005 1.89614 A25 1.94543 -0.00001 -0.00013 0.00004 -0.00008 1.94535 A26 1.90520 0.00000 0.00005 -0.00004 0.00001 1.90521 A27 2.14778 0.00003 -0.00017 0.00026 0.00009 2.14787 A28 2.10622 -0.00001 0.00010 -0.00013 -0.00003 2.10619 A29 2.02917 -0.00002 0.00007 -0.00013 -0.00006 2.02911 A30 1.92639 0.00002 -0.00018 0.00021 0.00003 1.92642 A31 1.93094 -0.00001 0.00000 -0.00003 -0.00002 1.93092 A32 1.91970 -0.00001 0.00007 -0.00013 -0.00006 1.91964 A33 1.89933 -0.00000 0.00003 0.00000 0.00003 1.89936 A34 1.89619 0.00000 0.00006 -0.00003 0.00003 1.89621 A35 1.89050 0.00001 0.00003 -0.00003 -0.00000 1.89050 A36 1.98173 0.00001 -0.00011 0.00010 -0.00001 1.98172 A37 2.10839 0.00000 0.00009 -0.00005 0.00004 2.10843 A38 2.19268 -0.00001 0.00001 -0.00006 -0.00005 2.19264 A39 2.08309 -0.00001 -0.00005 0.00004 -0.00001 2.08309 A40 2.04198 -0.00002 0.00010 -0.00016 -0.00005 2.04192 A41 2.15812 0.00003 -0.00005 0.00011 0.00006 2.15818 A42 2.13457 0.00001 -0.00004 0.00007 0.00002 2.13459 A43 2.05678 0.00000 -0.00007 0.00003 -0.00004 2.05675 A44 2.09181 -0.00001 0.00011 -0.00010 0.00001 2.09182 A45 2.00040 -0.00000 -0.00002 -0.00001 -0.00002 2.00038 A46 2.07759 0.00001 -0.00001 0.00004 0.00004 2.07763 A47 2.20519 -0.00000 0.00002 -0.00003 -0.00001 2.20517 A48 2.04871 -0.00000 0.00002 -0.00000 0.00001 2.04873 A49 2.11034 0.00000 0.00002 0.00002 0.00004 2.11038 A50 2.12413 -0.00000 -0.00003 -0.00002 -0.00005 2.12408 A51 2.06635 0.00000 0.00001 0.00000 0.00002 2.06637 A52 2.12103 0.00001 0.00002 0.00002 0.00004 2.12106 A53 2.09581 -0.00001 -0.00004 -0.00002 -0.00005 2.09576 A54 1.92693 0.00005 -0.00027 0.00033 0.00006 1.92699 A55 2.14438 -0.00005 0.00011 -0.00023 -0.00013 2.14426 A56 2.21185 0.00000 0.00017 -0.00010 0.00007 2.21192 A57 1.92259 0.00004 -0.00010 0.00018 0.00008 1.92267 A58 2.10634 -0.00003 0.00012 -0.00019 -0.00006 2.10628 A59 2.25424 -0.00001 -0.00003 0.00001 -0.00002 2.25422 A60 2.06886 0.00002 -0.00002 0.00006 0.00004 2.06890 A61 2.08488 0.00000 0.00003 -0.00002 0.00001 2.08489 A62 2.12945 -0.00002 -0.00001 -0.00005 -0.00006 2.12939 A63 2.12505 -0.00001 0.00001 -0.00006 -0.00004 2.12501 A64 2.08609 -0.00000 -0.00002 0.00002 0.00000 2.08609 A65 2.07204 0.00001 0.00001 0.00003 0.00004 2.07208 A66 2.00181 0.00003 -0.00065 0.00068 0.00003 2.00184 A67 2.12295 -0.00001 0.00031 -0.00035 -0.00004 2.12292 A68 2.15841 -0.00001 0.00034 -0.00033 0.00001 2.15842 A69 2.10988 -0.00001 -0.00001 -0.00002 -0.00003 2.10986 A70 2.10131 0.00001 -0.00002 0.00008 0.00006 2.10137 A71 2.07197 -0.00001 0.00002 -0.00006 -0.00003 2.07194 A72 2.11059 0.00001 -0.00004 0.00004 -0.00000 2.11059 A73 2.07411 -0.00001 -0.00005 0.00002 -0.00003 2.07407 A74 2.09849 -0.00000 0.00009 -0.00006 0.00003 2.09852 A75 2.09129 -0.00002 0.00006 -0.00011 -0.00005 2.09124 A76 2.09855 0.00000 0.00002 -0.00002 0.00000 2.09855 A77 2.09335 0.00002 -0.00008 0.00013 0.00005 2.09339 A78 2.09051 -0.00002 0.00007 -0.00013 -0.00006 2.09045 A79 2.09972 0.00001 -0.00000 0.00002 0.00002 2.09974 A80 2.09295 0.00001 -0.00006 0.00011 0.00004 2.09299 A81 2.09205 0.00004 -0.00008 0.00018 0.00010 2.09215 A82 2.09504 -0.00002 0.00003 -0.00010 -0.00007 2.09497 A83 2.09610 -0.00002 0.00005 -0.00008 -0.00003 2.09607 A84 3.14201 -0.00004 0.00003 -0.00051 -0.00047 3.14154 A85 3.14102 0.00002 0.00011 0.00051 0.00062 3.14164 D1 0.00650 0.00001 0.00019 0.00024 0.00043 0.00693 D2 3.11958 0.00001 -0.00001 0.00011 0.00009 3.11968 D3 -0.00411 -0.00001 0.00003 -0.00042 -0.00039 -0.00450 D4 3.13244 -0.00000 0.00017 -0.00009 0.00008 3.13252 D5 -2.80658 0.00002 -0.00127 0.00093 -0.00034 -2.80692 D6 -0.72723 0.00000 -0.00083 0.00043 -0.00040 -0.72764 D7 1.39503 0.00001 -0.00106 0.00082 -0.00024 1.39480 D8 3.11278 0.00003 0.00071 0.00055 0.00126 3.11404 D9 -0.00153 0.00002 0.00018 0.00028 0.00046 -0.00106 D10 -0.97981 -0.00002 0.00079 -0.00057 0.00021 -0.97960 D11 1.10727 -0.00000 0.00085 -0.00049 0.00036 1.10763 D12 -3.11824 -0.00000 0.00088 -0.00050 0.00038 -3.11786 D13 2.12804 -0.00001 0.00143 -0.00023 0.00120 2.12923 D14 -2.06807 0.00000 0.00150 -0.00015 0.00135 -2.06672 D15 -0.01039 0.00000 0.00152 -0.00016 0.00137 -0.00903 D16 -0.00362 -0.00001 -0.00012 -0.00007 -0.00019 -0.00381 D17 -3.13805 -0.00001 -0.00011 -0.00018 -0.00029 -3.13834 D18 -3.11428 -0.00002 -0.00072 -0.00037 -0.00109 -3.11538 D19 0.03448 -0.00002 -0.00071 -0.00049 -0.00120 0.03328 D20 -0.00692 -0.00001 -0.00035 0.00000 -0.00034 -0.00727 D21 -3.11839 -0.00000 -0.00014 0.00015 0.00001 -3.11838 D22 0.00371 0.00000 0.00038 -0.00034 0.00003 0.00375 D23 -3.13420 0.00000 0.00003 0.00001 0.00004 -3.13417 D24 0.00628 -0.00002 -0.00020 -0.00041 -0.00060 0.00568 D25 -3.14025 -0.00000 0.00000 0.00003 0.00003 -3.14022 D26 0.00692 -0.00000 0.00001 -0.00017 -0.00017 0.00676 D27 3.14100 -0.00000 -0.00000 -0.00005 -0.00006 3.14094 D28 -0.00839 0.00002 0.00012 0.00037 0.00050 -0.00789 D29 3.13825 -0.00000 -0.00008 -0.00007 -0.00015 3.13810 D30 -0.92439 0.00002 -0.00097 0.00006 -0.00091 -0.92529 D31 1.24675 -0.00000 -0.00073 -0.00030 -0.00103 1.24572 D32 -2.98865 0.00001 -0.00078 -0.00017 -0.00095 -2.98961 D33 -2.99406 -0.00002 -0.00130 0.00020 -0.00110 -2.99516 D34 -0.82292 -0.00004 -0.00106 -0.00016 -0.00123 -0.82414 D35 1.22486 -0.00002 -0.00112 -0.00003 -0.00115 1.22372 D36 1.17178 0.00001 -0.00103 0.00011 -0.00092 1.17086 D37 -2.94027 -0.00001 -0.00078 -0.00026 -0.00104 -2.94131 D38 -0.89249 0.00000 -0.00084 -0.00012 -0.00096 -0.89345 D39 1.15718 0.00002 0.00038 0.00021 0.00059 1.15777 D40 -0.92740 0.00000 0.00027 0.00013 0.00039 -0.92701 D41 -3.02735 0.00001 0.00032 0.00008 0.00040 -3.02695 D42 -3.07550 0.00002 0.00077 -0.00013 0.00064 -3.07486 D43 1.12310 -0.00000 0.00065 -0.00021 0.00044 1.12354 D44 -0.97685 0.00000 0.00070 -0.00026 0.00044 -0.97640 D45 -0.96849 0.00001 0.00048 -0.00008 0.00040 -0.96809 D46 -3.05307 -0.00001 0.00036 -0.00016 0.00020 -3.05287 D47 1.13016 -0.00001 0.00041 -0.00021 0.00020 1.13037 D48 -3.10002 -0.00001 0.00136 -0.00029 0.00107 -3.09895 D49 0.04670 -0.00001 0.00120 -0.00013 0.00107 0.04777 D50 1.12298 0.00000 0.00132 -0.00021 0.00111 1.12409 D51 -2.01347 0.00000 0.00117 -0.00006 0.00111 -2.01237 D52 -0.99046 0.00004 0.00132 0.00007 0.00139 -0.98907 D53 2.15627 0.00004 0.00116 0.00022 0.00138 2.15765 D54 1.12764 0.00000 0.00050 -0.00026 0.00024 1.12788 D55 -0.97559 0.00000 0.00059 -0.00039 0.00020 -0.97539 D56 -3.06348 0.00001 0.00051 -0.00025 0.00026 -3.06323 D57 -1.07263 0.00001 0.00021 0.00011 0.00032 -1.07232 D58 3.10732 0.00000 0.00029 -0.00002 0.00027 3.10760 D59 1.01943 0.00001 0.00021 0.00012 0.00033 1.01976 D60 -3.11774 -0.00001 0.00043 -0.00028 0.00016 -3.11759 D61 1.06221 -0.00001 0.00052 -0.00040 0.00011 1.06233 D62 -1.02568 -0.00000 0.00044 -0.00027 0.00017 -1.02551 D63 1.93041 0.00000 -0.00036 0.00035 -0.00001 1.93040 D64 -1.24334 -0.00000 -0.00059 0.00019 -0.00039 -1.24373 D65 -2.16955 0.00001 -0.00027 0.00019 -0.00008 -2.16963 D66 0.93989 -0.00000 -0.00050 0.00004 -0.00046 0.93942 D67 -0.10763 0.00001 -0.00046 0.00052 0.00006 -0.10757 D68 3.00181 0.00000 -0.00069 0.00037 -0.00032 3.00149 D69 -0.00106 0.00001 0.00015 -0.00011 0.00004 -0.00102 D70 3.14151 0.00000 -0.00010 0.00015 0.00005 3.14156 D71 3.13561 0.00001 0.00030 -0.00026 0.00004 3.13565 D72 -0.00501 0.00000 0.00005 0.00001 0.00005 -0.00495 D73 3.14103 0.00000 -0.00002 0.00000 -0.00001 3.14102 D74 0.00787 0.00000 0.00006 -0.00011 -0.00005 0.00782 D75 0.00424 -0.00000 -0.00016 0.00014 -0.00002 0.00422 D76 -3.12892 -0.00000 -0.00008 0.00003 -0.00005 -3.12897 D77 -3.13845 -0.00001 -0.00017 0.00014 -0.00004 -3.13849 D78 0.00307 -0.00000 -0.00016 0.00016 -0.00001 0.00306 D79 0.00219 -0.00000 0.00007 -0.00012 -0.00005 0.00214 D80 -3.13947 0.00000 0.00008 -0.00010 -0.00002 -3.13949 D81 -0.00079 -0.00000 0.00014 -0.00017 -0.00002 -0.00081 D82 -3.14098 0.00000 0.00001 0.00001 0.00002 -3.14096 D83 3.13221 -0.00000 0.00006 -0.00005 0.00001 3.13222 D84 -0.00798 0.00000 -0.00007 0.00012 0.00005 -0.00793 D85 0.00124 0.00001 -0.00023 0.00052 0.00029 0.00153 D86 -3.13477 -0.00000 -0.00038 0.00016 -0.00023 -3.13499 D87 3.13884 0.00001 0.00015 0.00014 0.00029 3.13913 D88 0.00284 -0.00000 -0.00000 -0.00022 -0.00023 0.00261 D89 -3.04631 -0.00002 -0.00083 -0.00103 -0.00186 -3.04817 D90 0.09584 -0.00002 -0.00072 -0.00122 -0.00194 0.09391 D91 0.09943 -0.00001 -0.00122 -0.00063 -0.00186 0.09757 D92 -3.04160 -0.00002 -0.00111 -0.00083 -0.00194 -3.04354 D93 -3.14137 -0.00000 0.00013 -0.00019 -0.00006 -3.14143 D94 0.00163 -0.00000 -0.00009 0.00009 0.00000 0.00164 D95 0.00030 -0.00001 0.00012 -0.00021 -0.00009 0.00021 D96 -3.13989 -0.00000 -0.00010 0.00007 -0.00003 -3.13991 D97 3.14071 0.00000 -0.00024 0.00033 0.00010 3.14081 D98 -0.00230 0.00000 -0.00001 0.00005 0.00003 -0.00227 D99 -0.00226 0.00000 -0.00011 0.00016 0.00005 -0.00221 D100 3.13791 -0.00000 0.00011 -0.00012 -0.00001 3.13790 D101 -3.13648 -0.00000 0.00004 -0.00021 -0.00016 -3.13664 D102 0.01224 -0.00001 -0.00000 -0.00030 -0.00030 0.01194 D103 0.00455 -0.00000 -0.00007 -0.00002 -0.00008 0.00447 D104 -3.12991 -0.00000 -0.00011 -0.00011 -0.00022 -3.13014 D105 3.13750 0.00000 -0.00006 0.00019 0.00013 3.13763 D106 -0.00212 0.00000 -0.00006 0.00016 0.00010 -0.00202 D107 -0.00354 0.00000 0.00005 0.00000 0.00005 -0.00349 D108 3.14002 -0.00000 0.00005 -0.00003 0.00002 3.14005 D109 -0.00244 0.00000 0.00005 0.00002 0.00007 -0.00238 D110 -3.14060 -0.00000 -0.00001 -0.00000 -0.00001 -3.14061 D111 3.13214 0.00000 0.00009 0.00012 0.00021 3.13234 D112 -0.00601 0.00000 0.00003 0.00010 0.00013 -0.00589 D113 0.00044 0.00000 -0.00001 0.00001 -0.00000 0.00043 D114 -3.13980 -0.00000 0.00000 -0.00002 -0.00002 -3.13983 D115 3.14003 0.00000 -0.00002 0.00004 0.00002 3.14005 D116 -0.00021 0.00000 -0.00001 0.00001 0.00001 -0.00021 D117 -0.00074 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D118 -3.14102 -0.00000 -0.00007 0.00002 -0.00005 -3.14107 D119 3.13742 0.00000 0.00005 0.00001 0.00006 3.13748 D120 -0.00285 0.00000 -0.00001 0.00004 0.00002 -0.00283 D121 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00172 D122 -3.14117 -0.00000 0.00005 -0.00003 0.00002 -3.14115 D123 -3.14120 0.00000 -0.00002 0.00002 0.00000 -3.14120 D124 -0.00093 0.00000 0.00004 -0.00000 0.00004 -0.00089 Item Value Threshold Converged? Maximum Force 0.000112 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.010818 0.000006 NO RMS Displacement 0.002259 0.000004 NO Predicted change in Energy=-4.075690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752552 -1.702720 2.574031 2 9 0 -3.570801 -1.129840 1.737841 3 9 0 -7.008751 -1.120899 -1.435880 4 8 0 -0.870935 0.278645 -1.260420 5 7 0 -2.128925 2.044488 0.714820 6 7 0 1.549765 -1.019417 0.236768 7 7 0 -1.821688 2.737569 -0.404028 8 7 0 -3.481087 3.766844 0.722136 9 7 0 8.653405 0.947760 -1.669082 10 6 0 -1.560349 -0.212919 -0.137722 11 6 0 -0.887191 -1.562981 0.267571 12 6 0 -1.437416 0.806985 1.019310 13 6 0 -3.037113 -0.461948 -0.474961 14 6 0 -0.806739 -2.523558 -0.922138 15 6 0 0.478154 -1.380694 0.876267 16 6 0 -3.969154 -0.904030 0.465742 17 6 0 -3.516750 -0.256320 -1.770847 18 6 0 2.652480 -0.967969 1.060630 19 6 0 -5.304193 -1.132602 0.174950 20 6 0 -4.848250 -0.472094 -2.114121 21 6 0 -3.119203 2.669727 1.370029 22 6 0 2.405630 -1.307002 2.368838 23 6 0 -5.720865 -0.907110 -1.128772 24 6 0 3.948278 -0.565883 0.494310 25 6 0 -2.662756 3.758572 -0.355931 26 6 0 5.128655 -0.599932 1.253186 27 6 0 4.016207 -0.134698 -0.839286 28 6 0 6.338906 -0.211517 0.703174 29 6 0 5.221477 0.255368 -1.401230 30 6 0 6.392580 0.220120 -0.631018 31 6 0 7.638626 0.621194 -1.203174 32 1 0 -1.527869 -2.006461 1.035681 33 1 0 -0.379383 1.032326 1.175446 34 1 0 -1.859640 0.413846 1.943916 35 1 0 -0.153122 -2.116871 -1.695180 36 1 0 -1.798406 -2.690058 -1.350473 37 1 0 -0.406411 -3.487565 -0.597610 38 1 0 -1.070782 1.233218 -1.325138 39 1 0 -2.812055 0.075579 -2.524843 40 1 0 -5.990177 -1.474093 0.940890 41 1 0 -5.206900 -0.309031 -3.124156 42 1 0 -3.532321 2.301206 2.298693 43 1 0 3.088744 -1.340955 3.205550 44 1 0 -2.676803 4.518648 -1.125175 45 1 0 5.109245 -0.938754 2.283623 46 1 0 3.105940 -0.109055 -1.427513 47 1 0 7.244857 -0.242881 1.298953 48 1 0 5.262130 0.588580 -2.432884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440584 0.000000 3 F 8.755326 4.678898 0.000000 4 O 4.611348 4.273485 6.297801 0.000000 5 N 5.079483 3.633447 6.201443 2.932971 0.000000 6 N 2.562275 5.337191 8.721024 3.128310 4.811321 7 N 5.933947 4.754351 6.546612 2.771940 1.351510 8 N 7.160262 5.001722 6.402460 4.786540 2.189728 9 N 9.351606 12.859034 15.799901 9.556557 11.097047 10 C 3.862981 2.898344 5.674040 1.406193 2.479111 11 C 2.833380 3.090480 6.369512 2.393033 3.841324 12 C 3.675831 2.969665 6.386272 2.407741 1.449936 13 C 5.019704 2.372213 4.139020 2.420279 2.919350 14 C 3.915145 4.081418 6.379368 2.823277 5.029398 15 C 1.749685 4.147201 7.840106 3.023058 4.307528 16 C 5.232332 1.352002 3.591984 3.738625 3.484572 17 C 6.260749 3.616192 3.613000 2.747191 3.660371 18 C 2.537709 6.262111 9.979746 4.399520 5.661830 19 C 6.539479 2.333941 2.345299 4.868848 4.524123 20 C 7.406902 4.111218 2.355573 4.136598 4.661633 21 C 5.963087 3.843948 6.113146 4.206097 1.341966 22 C 1.712123 6.012260 10.155840 5.140201 5.876261 23 C 7.499925 3.590244 1.341146 4.994513 5.001279 24 C 3.978731 7.642053 11.139577 5.197800 6.617783 25 C 7.076349 5.394905 6.622930 4.017290 2.090351 26 C 4.702238 8.729045 12.442632 6.563931 7.743078 27 C 4.976030 8.074316 11.085045 4.922638 6.702742 28 C 6.077100 10.005806 13.548524 7.488510 8.763211 29 C 6.293496 9.438046 12.307469 6.094083 7.855382 30 C 6.766060 10.329707 13.492287 7.290968 8.817916 31 C 8.190596 11.720364 14.752447 8.516645 10.055322 32 H 2.767507 2.331323 6.077245 3.305352 4.107847 33 H 3.273805 3.895690 7.443382 2.596749 2.073052 34 H 3.420591 2.313764 6.347583 3.356127 2.059657 35 H 4.383826 4.943722 6.932449 2.538261 5.198924 36 H 4.783717 3.887589 5.442174 3.111511 5.175964 37 H 3.819446 4.585473 7.063618 3.852199 5.940803 38 H 5.210355 4.606081 6.388554 0.977414 2.437059 39 H 6.470494 4.494352 4.497739 2.325499 3.852102 40 H 6.941456 2.570413 2.609841 5.841617 5.228842 41 H 8.362223 5.195147 2.599245 4.755992 5.454422 42 H 5.870893 3.476797 6.143566 4.882727 2.131685 43 H 2.446933 6.822630 11.115337 6.184420 6.699928 44 H 8.009371 6.395429 7.118062 4.610540 3.131648 45 H 4.432692 8.699287 12.677292 7.057256 7.984484 46 H 4.908213 7.459245 10.165180 3.999221 6.052367 47 H 6.775469 10.860837 14.540137 8.525753 9.666492 48 H 7.117271 9.918093 12.429435 6.251817 8.164276 6 7 8 9 10 6 N 0.000000 7 N 5.088444 0.000000 8 N 6.960845 2.254165 0.000000 9 N 7.613393 10.701932 12.685072 0.000000 10 C 3.234732 2.973987 4.501901 10.392931 0.000000 11 C 2.497031 4.451861 5.944911 10.053726 1.562072 12 C 3.587669 2.429139 3.609110 10.443751 1.547268 13 C 4.675124 3.423332 4.417334 11.835600 1.535115 14 C 3.026320 5.383124 7.030287 10.104568 2.553877 15 C 1.299165 4.887589 6.495883 8.873287 2.558782 16 C 5.524873 4.316174 4.703298 12.935054 2.577624 17 C 5.502946 3.702000 4.733084 12.229998 2.548821 18 C 1.377453 5.991195 7.755880 6.865308 4.444556 19 C 6.855171 5.238443 5.256207 14.231757 3.867809 20 C 6.838190 4.731430 5.280349 13.583399 3.844947 21 C 6.057502 2.198960 1.324534 12.279889 3.607352 22 C 2.315369 6.474377 7.944116 7.773252 4.817556 23 C 7.398606 5.386327 5.503482 14.503521 4.332894 24 C 2.454564 6.709122 8.603482 5.395331 5.555990 25 C 6.397328 1.323690 1.353500 11.733735 4.127428 26 C 3.743998 7.886225 9.668423 4.833101 6.843038 27 C 2.832659 6.520766 8.594736 4.833620 5.621058 28 C 4.879151 8.747475 10.595282 3.511186 7.943887 29 C 4.217770 7.534050 9.621526 3.511308 6.914399 30 C 5.073693 8.594374 10.578260 2.591981 7.979971 31 C 6.468327 9.727035 11.715372 1.163398 9.297960 32 H 3.329316 4.966379 6.102821 10.940818 2.143530 33 H 2.968565 2.735477 4.159765 9.470467 2.160955 34 H 4.073407 3.303631 3.919750 11.129373 2.194453 35 H 2.799402 5.293088 7.178919 9.324568 2.833901 36 H 4.064556 5.509577 6.987039 11.071385 2.768330 37 H 3.258000 6.386923 7.988856 10.143985 3.502339 38 H 3.792253 1.917127 4.052180 9.734454 1.934153 39 H 5.277403 3.544697 4.961444 11.530386 2.710783 40 H 7.586386 6.076447 5.814707 15.070230 4.730469 41 H 7.579774 5.304765 5.863886 13.993028 4.714378 42 H 6.411372 3.228216 2.153196 12.886698 4.018161 43 H 3.359392 7.333196 8.684448 7.743753 5.836437 44 H 7.098516 2.103215 2.150498 11.892043 4.960772 45 H 4.106827 8.293170 9.918403 5.634171 7.132548 46 H 2.453623 5.782068 7.939302 5.652396 4.842376 47 H 5.845111 9.694611 11.465448 3.494405 8.921692 48 H 4.847096 7.675603 9.823409 3.494732 7.242678 11 12 13 14 15 11 C 0.000000 12 C 2.546487 0.000000 13 C 2.527012 2.530231 0.000000 14 C 1.531204 3.906339 3.069979 0.000000 15 C 1.505957 2.911324 3.876469 2.488242 0.000000 16 C 3.157845 3.105432 1.396087 3.814440 4.491580 17 C 3.574506 3.638574 1.397017 3.633846 4.922468 18 C 3.675901 4.458634 5.914860 4.279885 2.220816 19 C 4.438886 4.407597 2.451900 4.833783 5.830003 20 C 4.748945 4.805020 2.442778 4.686485 6.175642 21 C 4.910510 2.534013 3.635673 6.129578 5.439733 22 C 3.914526 4.589026 6.198771 4.757083 2.438926 23 C 5.073888 5.089235 2.797885 5.177281 6.532404 24 C 4.942406 5.582659 7.053083 5.333761 3.584908 25 C 5.644494 3.479169 4.238762 6.574994 6.147820 26 C 6.171653 6.719181 8.347772 6.607667 4.730625 27 C 5.225747 5.838077 7.070301 5.382780 4.124736 28 C 7.364284 7.849106 9.453066 7.684231 5.978741 29 C 6.588407 7.106627 8.341273 6.655174 5.510245 30 C 7.548640 8.023517 9.455616 7.709910 6.309908 31 C 8.923186 9.346040 10.755226 9.016242 7.720361 32 H 1.094137 2.814947 2.635409 2.149529 2.107398 33 H 2.796020 1.092973 3.467020 4.150518 2.578283 34 H 2.768327 1.089830 2.829209 4.236886 3.134570 35 H 2.167496 4.191276 3.541908 1.090964 2.748236 36 H 2.172252 4.239751 2.695439 1.092976 3.443185 37 H 2.164188 4.703250 4.011234 1.093111 2.719131 38 H 3.223221 2.410919 2.731822 3.787545 3.752056 39 H 3.766637 3.871125 2.131104 3.653145 4.951137 40 H 5.147983 5.092848 3.427777 5.607163 6.469328 41 H 5.633479 5.711638 3.427768 5.395779 7.033611 42 H 5.104323 2.873700 3.946316 6.409439 5.627042 43 H 4.948644 5.466206 7.200343 5.797512 3.498903 44 H 6.490660 4.462213 5.035766 7.289103 6.982962 45 H 6.356994 6.892377 8.613959 6.912841 4.860347 46 H 4.575183 5.241007 6.226475 4.625395 3.718833 47 H 8.302808 8.749987 10.436172 8.658113 6.874704 48 H 7.052362 7.539844 8.591537 6.985622 6.141249 16 17 18 19 20 16 C 0.000000 17 C 2.372030 0.000000 18 C 6.648610 6.825182 0.000000 19 C 1.385328 2.783693 8.007507 0.000000 20 C 2.759542 1.391865 8.160017 2.425696 0.000000 21 C 3.783106 4.311020 6.829413 4.545339 4.999994 22 C 6.664986 7.301747 1.373785 8.017788 8.568125 23 C 2.368750 2.386191 8.655061 1.387139 1.386220 24 C 7.924702 7.807267 1.470199 9.275311 9.175599 25 C 4.911383 4.341733 7.252487 5.584139 5.076037 26 C 9.136885 9.165472 2.510771 10.501935 10.530609 27 C 8.127790 7.591314 2.482695 9.428380 8.962011 28 C 10.334025 10.161533 3.780177 11.691415 11.539390 29 C 9.449735 8.760996 3.762586 10.733151 10.121107 30 C 10.480083 9.986042 4.273357 11.802285 11.359358 31 C 11.825910 11.204227 5.701920 13.133605 12.567703 32 H 2.738624 3.859436 4.307482 3.970531 4.827056 33 H 4.140002 4.492697 3.634082 5.471898 5.749374 34 H 2.893414 4.122451 4.800920 4.169615 5.117064 35 H 4.550019 3.844655 4.097055 5.567738 4.992497 36 H 3.346742 3.008738 5.346904 4.128332 3.847606 37 H 4.527529 4.635908 4.295921 5.489169 5.578782 38 H 4.021896 2.898300 4.939615 5.076332 4.218987 39 H 3.352926 1.084095 6.618591 3.867730 2.148192 40 H 2.152968 3.867082 8.658292 1.083445 3.411904 41 H 3.843619 2.165832 8.928409 3.401740 1.084154 42 H 3.718074 4.806489 7.104370 4.409179 5.375480 43 H 7.583626 8.341074 2.220389 8.925768 9.594253 44 H 5.797122 4.891086 7.954996 6.366328 5.531790 45 H 9.258685 9.555744 2.744497 10.626560 10.895395 46 H 7.367045 6.633219 2.670995 8.622405 7.992019 47 H 11.264343 11.190891 4.655371 12.630663 12.567611 48 H 9.790124 8.844257 4.630092 11.018641 10.170861 21 22 23 24 25 21 C 0.000000 22 C 6.880099 0.000000 23 C 5.080001 8.856247 0.000000 24 C 7.822106 2.538282 9.810360 0.000000 25 C 2.091140 7.666351 5.631865 7.945413 0.000000 26 C 8.873076 3.026465 11.112162 1.403688 9.071488 27 C 7.978719 3.776283 9.771949 1.403215 7.745950 28 C 9.909697 4.409669 12.217936 2.425758 9.895112 29 C 9.114601 4.958165 11.007290 2.426635 8.690582 30 C 10.023910 5.217950 12.175958 2.803351 9.726018 31 C 11.249388 6.622797 13.446830 4.231934 10.801825 32 H 4.950845 4.211764 4.845064 5.688280 6.038225 33 H 3.197743 3.827915 6.132069 4.663353 3.871863 34 H 2.646667 4.618918 5.108365 6.065735 4.137812 35 H 6.411292 4.870250 5.725740 4.901114 6.527839 36 H 6.154098 5.781006 4.314364 6.398415 6.581872 37 H 7.010214 4.632736 5.931636 5.356476 7.593156 38 H 3.677433 5.673060 5.122776 5.633659 3.138655 39 H 4.689773 7.285868 3.372813 7.431612 4.276787 40 H 5.059437 8.518012 2.162752 9.989853 6.335160 41 H 5.781797 9.440314 2.145557 9.847668 5.539055 42 H 1.081153 6.948622 5.179820 8.211904 3.150728 43 H 7.615334 1.080688 9.827705 2.947941 8.471663 44 H 3.136921 8.483952 6.221349 8.506872 1.081503 45 H 9.031232 2.729909 11.355031 2.165299 9.457068 46 H 7.368872 4.042003 8.867842 2.147470 7.027424 47 H 10.765783 5.069036 13.207763 3.408697 10.812542 48 H 9.436104 5.899945 11.160823 3.409905 8.784441 26 27 28 29 30 26 C 0.000000 27 C 2.415041 0.000000 28 C 1.384951 2.789268 0.000000 29 C 2.790354 1.385860 2.427992 0.000000 30 C 2.412513 2.411725 1.403304 1.402124 0.000000 31 C 3.718172 3.718293 2.452925 2.452685 1.428584 32 H 6.806977 6.144573 8.075799 7.523834 8.394585 33 H 5.745327 4.974163 6.848766 6.213900 7.055669 34 H 7.095147 6.524775 8.315448 7.833092 8.646788 35 H 6.236275 4.695196 7.178364 5.882197 7.031371 36 H 7.689722 6.371883 8.750798 7.612940 8.722327 37 H 6.511591 5.555148 7.610771 6.806503 7.744309 38 H 6.959972 5.290057 7.816955 6.368242 7.563725 39 H 8.819563 7.036369 9.707863 8.113721 9.398551 40 H 11.157513 10.251377 12.395842 11.583512 12.596584 41 H 11.228065 9.503511 12.164029 10.584804 11.876181 42 H 9.193595 8.529996 10.310218 9.721310 10.555463 43 H 2.919259 4.321567 4.254535 5.321580 5.298258 44 H 9.632322 8.156699 10.344097 8.979676 10.048643 45 H 1.084886 3.404967 2.130436 3.875134 3.388963 46 H 3.393889 1.084091 3.873293 2.146856 3.397758 47 H 2.146600 3.874010 1.084750 3.410764 2.159985 48 H 3.875240 2.148257 3.410933 1.084893 2.158796 31 32 33 34 35 31 C 0.000000 32 H 9.794981 0.000000 33 H 8.373489 3.251582 0.000000 34 H 10.008207 2.606309 1.778828 0.000000 35 H 8.273476 3.059366 4.267216 4.749711 0.000000 36 H 10.002182 2.496843 4.716994 4.526694 1.776042 37 H 9.053796 2.473657 4.855294 4.877728 1.774153 38 H 8.731737 4.034590 2.602174 3.461269 3.493155 39 H 10.548044 4.319879 4.530496 4.581629 3.544729 40 H 13.954623 4.494952 6.149648 4.650990 6.436865 41 H 13.021637 5.806960 6.602328 6.116539 5.554362 42 H 11.826900 4.916200 3.579492 2.546735 6.847585 43 H 6.632367 5.144350 4.667086 5.399773 5.926963 44 H 11.027434 6.968960 4.767120 5.190037 7.122077 45 H 4.581370 6.837298 5.936182 7.107059 6.701593 46 H 4.596611 5.580292 4.497290 6.024694 3.837246 47 H 2.676251 8.952108 7.731135 9.150909 8.197973 48 H 2.676001 8.054145 6.711454 8.361011 6.098247 36 37 38 39 40 36 H 0.000000 37 H 1.772137 0.000000 38 H 3.990260 4.822498 0.000000 39 H 3.171021 4.711406 2.410696 0.000000 40 H 4.929489 6.131843 6.055152 4.951085 0.000000 41 H 4.520296 6.287385 4.766809 2.498476 4.300638 42 H 6.421495 7.188168 4.509094 5.360849 4.705058 43 H 6.816278 5.593574 6.667470 8.346461 9.358056 44 H 7.265520 8.338612 3.662422 4.660282 7.152623 45 H 7.999335 6.724612 7.478861 9.321868 11.193154 46 H 5.542573 4.943650 4.388301 6.021701 9.498000 47 H 9.735950 8.524484 8.843900 10.764029 13.297000 48 H 7.859531 7.219109 6.461302 8.090988 11.926918 41 42 43 44 45 41 H 0.000000 42 H 6.246987 0.000000 43 H 10.485598 7.610929 0.000000 44 H 5.805497 4.167953 9.291483 0.000000 45 H 11.664625 9.228990 2.257020 10.100777 0.000000 46 H 8.486572 7.985016 4.794074 7.412635 4.298158 47 H 13.214179 11.118428 4.702569 11.268891 2.452478 48 H 10.530154 10.132289 6.343394 8.954450 4.959996 46 47 48 46 H 0.000000 47 H 4.958040 0.000000 48 H 2.479238 4.306872 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739946 0.0623998 0.0594795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5582308357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000003 0.000093 -0.000144 Rot= 1.000000 -0.000038 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2320 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 863. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1346 327. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20976867 A.U. after 8 cycles NFock= 8 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 0.000034927 -0.000002173 0.000087072 2 9 0.000004724 -0.000012954 0.000013415 3 9 0.000023078 0.000005090 -0.000000028 4 8 -0.000063711 0.000013131 0.000014658 5 7 0.000014060 -0.000042804 -0.000058914 6 7 -0.000043084 0.000011804 -0.000013883 7 7 0.000022549 0.000004473 0.000055561 8 7 -0.000035730 0.000042898 0.000048504 9 7 0.000038367 0.000028834 -0.000017255 10 6 0.000025051 0.000045495 -0.000057430 11 6 0.000000534 -0.000017886 0.000029122 12 6 -0.000009679 -0.000007732 0.000034222 13 6 0.000008141 -0.000020018 0.000104025 14 6 0.000002740 0.000011381 0.000013828 15 6 0.000011416 0.000008158 -0.000108821 16 6 0.000019560 0.000026413 -0.000075866 17 6 -0.000032606 -0.000004354 -0.000036645 18 6 0.000051019 0.000011787 0.000025491 19 6 -0.000003583 -0.000005574 0.000001404 20 6 0.000053601 0.000020741 -0.000010324 21 6 -0.000000858 0.000025456 0.000008640 22 6 -0.000034110 -0.000027170 -0.000038245 23 6 -0.000055642 -0.000015347 0.000027709 24 6 -0.000029174 0.000000620 -0.000003755 25 6 0.000006891 -0.000046504 -0.000034256 26 6 -0.000022082 -0.000011093 0.000021068 27 6 0.000011373 -0.000014453 0.000007263 28 6 0.000050381 0.000010973 -0.000011510 29 6 -0.000009790 0.000012739 -0.000032864 30 6 0.000001262 0.000010036 0.000013393 31 6 -0.000049540 -0.000044006 0.000020433 32 1 -0.000021056 0.000014479 -0.000010046 33 1 -0.000001766 -0.000001649 -0.000000262 34 1 0.000012971 -0.000001627 -0.000005133 35 1 0.000005043 0.000000277 -0.000012599 36 1 0.000004233 -0.000000811 -0.000000412 37 1 0.000003294 0.000002705 -0.000003190 38 1 0.000020576 -0.000025552 0.000010818 39 1 -0.000004521 0.000005200 -0.000001007 40 1 0.000000479 0.000000936 -0.000000298 41 1 -0.000003148 0.000003298 0.000000732 42 1 0.000007055 -0.000014519 -0.000006437 43 1 -0.000008340 -0.000012551 0.000001072 44 1 -0.000001158 0.000001396 0.000011490 45 1 0.000006228 0.000009570 -0.000014837 46 1 -0.000002308 0.000002320 0.000001153 47 1 -0.000007721 -0.000001925 -0.000006074 48 1 0.000000054 0.000000493 0.000009021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108821 RMS 0.000027459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071056 RMS 0.000013240 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= -3.64D-07 DEPred=-4.08D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 6.97D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00340 0.00395 0.00698 0.00723 Eigenvalues --- 0.00961 0.01076 0.01278 0.01490 0.01622 Eigenvalues --- 0.01688 0.01752 0.01785 0.01865 0.02007 Eigenvalues --- 0.02059 0.02069 0.02128 0.02133 0.02157 Eigenvalues --- 0.02169 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02391 0.02499 0.02508 0.02694 Eigenvalues --- 0.02927 0.03811 0.04446 0.04811 0.04985 Eigenvalues --- 0.05400 0.05598 0.05613 0.05685 0.05873 Eigenvalues --- 0.06629 0.07711 0.08249 0.09345 0.12830 Eigenvalues --- 0.14680 0.15932 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16036 0.16091 0.16255 0.16910 Eigenvalues --- 0.17138 0.18587 0.19110 0.21970 0.22282 Eigenvalues --- 0.22588 0.23133 0.23369 0.23609 0.24044 Eigenvalues --- 0.24169 0.24607 0.24711 0.24946 0.24996 Eigenvalues --- 0.24998 0.25135 0.25314 0.25725 0.25939 Eigenvalues --- 0.26762 0.27545 0.28529 0.29147 0.30687 Eigenvalues --- 0.31125 0.31730 0.33106 0.33544 0.34426 Eigenvalues --- 0.34448 0.34494 0.34562 0.34792 0.35082 Eigenvalues --- 0.35362 0.35399 0.35421 0.35477 0.35491 Eigenvalues --- 0.35530 0.35609 0.35838 0.35865 0.36012 Eigenvalues --- 0.36211 0.39979 0.41099 0.41575 0.42301 Eigenvalues --- 0.42821 0.42983 0.44598 0.45399 0.46201 Eigenvalues --- 0.46390 0.46641 0.47410 0.47462 0.47528 Eigenvalues --- 0.48025 0.48093 0.48834 0.49874 0.52066 Eigenvalues --- 0.52943 0.53737 0.55276 0.56571 0.60403 Eigenvalues --- 0.62652 0.64956 1.26024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.94783999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13610 0.24196 -0.19784 -0.25412 -0.05198 RFO-DIIS coefs: 0.03668 0.04096 0.01155 0.01613 0.02056 Iteration 1 RMS(Cart)= 0.00130402 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30643 0.00007 0.00023 0.00007 0.00030 3.30672 R2 3.23544 -0.00003 0.00009 -0.00015 -0.00006 3.23538 R3 2.55491 0.00002 0.00011 -0.00006 0.00006 2.55497 R4 2.53440 -0.00002 -0.00018 0.00008 -0.00010 2.53430 R5 2.65732 -0.00004 -0.00013 0.00001 -0.00011 2.65721 R6 1.84704 -0.00003 -0.00001 -0.00004 -0.00004 1.84700 R7 2.55398 -0.00004 -0.00000 -0.00007 -0.00007 2.55391 R8 2.73998 -0.00002 -0.00012 0.00006 -0.00007 2.73991 R9 2.53595 0.00002 0.00012 -0.00005 0.00007 2.53602 R10 2.45507 -0.00002 -0.00010 0.00005 -0.00005 2.45502 R11 2.60301 0.00003 0.00006 0.00002 0.00009 2.60309 R12 2.50141 -0.00000 -0.00002 0.00001 -0.00000 2.50141 R13 2.50301 0.00001 -0.00011 0.00011 -0.00000 2.50301 R14 2.55774 0.00004 0.00004 0.00003 0.00007 2.55782 R15 2.19850 0.00005 0.00001 0.00003 0.00004 2.19854 R16 2.95189 -0.00001 0.00036 -0.00026 0.00010 2.95199 R17 2.92391 -0.00001 0.00006 -0.00006 0.00000 2.92391 R18 2.90095 -0.00001 0.00022 -0.00021 0.00001 2.90096 R19 2.89356 -0.00001 0.00011 -0.00013 -0.00002 2.89354 R20 2.84585 -0.00001 0.00002 -0.00005 -0.00003 2.84582 R21 2.06762 0.00000 -0.00007 0.00004 -0.00003 2.06759 R22 2.06542 -0.00000 0.00001 -0.00001 -0.00001 2.06542 R23 2.05948 -0.00001 -0.00005 0.00001 -0.00004 2.05944 R24 2.63822 -0.00005 0.00001 -0.00011 -0.00010 2.63812 R25 2.63998 0.00004 0.00010 0.00000 0.00010 2.64008 R26 2.06162 0.00001 0.00000 0.00002 0.00002 2.06165 R27 2.06542 -0.00000 -0.00004 0.00002 -0.00003 2.06540 R28 2.06568 0.00000 -0.00003 0.00002 -0.00001 2.06567 R29 2.61789 0.00001 -0.00008 0.00006 -0.00002 2.61787 R30 2.63024 -0.00003 -0.00005 -0.00002 -0.00007 2.63017 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59608 -0.00001 -0.00005 0.00003 -0.00003 2.59605 R33 2.77827 -0.00001 0.00008 -0.00008 -0.00000 2.77827 R34 2.62131 -0.00001 0.00009 -0.00007 0.00003 2.62134 R35 2.04741 -0.00000 0.00002 -0.00002 0.00001 2.04742 R36 2.61958 0.00003 0.00004 0.00004 0.00008 2.61965 R37 2.04875 0.00000 0.00004 -0.00002 0.00002 2.04877 R38 2.04308 -0.00001 -0.00001 -0.00002 -0.00002 2.04306 R39 2.04220 -0.00000 0.00002 -0.00003 -0.00000 2.04220 R40 2.65259 0.00001 0.00002 0.00002 0.00004 2.65263 R41 2.65169 -0.00001 0.00019 -0.00013 0.00005 2.65175 R42 2.04375 -0.00000 -0.00000 -0.00000 -0.00001 2.04374 R43 2.61718 0.00003 -0.00007 0.00010 0.00003 2.61721 R44 2.05014 -0.00002 -0.00000 -0.00005 -0.00005 2.05009 R45 2.61890 0.00000 -0.00010 0.00007 -0.00003 2.61886 R46 2.04864 0.00000 -0.00005 0.00003 -0.00002 2.04862 R47 2.65186 -0.00001 0.00011 -0.00009 0.00002 2.65188 R48 2.04988 -0.00001 0.00002 -0.00004 -0.00002 2.04986 R49 2.64963 0.00001 0.00004 -0.00000 0.00004 2.64967 R50 2.05015 -0.00001 0.00004 -0.00006 -0.00001 2.05014 R51 2.69963 -0.00002 -0.00007 0.00000 -0.00007 2.69956 A1 1.56339 -0.00002 -0.00002 -0.00005 -0.00008 1.56331 A2 1.86923 0.00001 -0.00002 0.00008 0.00006 1.86929 A3 2.09800 -0.00001 0.00001 0.00007 0.00008 2.09808 A4 1.91030 0.00000 0.00006 -0.00011 -0.00005 1.91025 A5 2.27451 0.00001 -0.00004 0.00004 -0.00001 2.27450 A6 1.95660 -0.00001 0.00011 -0.00010 0.00000 1.95660 A7 1.79367 0.00000 -0.00000 0.00005 0.00005 1.79372 A8 1.79195 -0.00004 0.00014 -0.00020 -0.00006 1.79189 A9 1.87339 0.00002 0.00005 0.00004 0.00009 1.87348 A10 1.90462 0.00001 -0.00000 0.00023 0.00022 1.90484 A11 1.93152 -0.00002 0.00002 -0.00003 -0.00001 1.93151 A12 1.91925 -0.00003 -0.00012 -0.00010 -0.00021 1.91903 A13 1.90853 0.00000 -0.00001 -0.00007 -0.00008 1.90845 A14 1.92585 0.00002 0.00006 -0.00006 -0.00001 1.92584 A15 1.94254 0.00003 0.00004 0.00003 0.00008 1.94262 A16 1.97247 -0.00001 -0.00003 -0.00001 -0.00005 1.97242 A17 1.85471 -0.00002 -0.00010 -0.00007 -0.00017 1.85454 A18 1.92021 -0.00002 -0.00003 -0.00010 -0.00013 1.92008 A19 1.89858 0.00000 0.00015 -0.00005 0.00010 1.89868 A20 1.87150 0.00002 -0.00002 0.00020 0.00018 1.87168 A21 1.94729 -0.00003 0.00001 -0.00008 -0.00007 1.94722 A22 1.89200 0.00000 0.00005 0.00000 0.00005 1.89205 A23 1.87683 0.00002 -0.00007 0.00009 0.00002 1.87685 A24 1.89614 0.00001 -0.00001 0.00003 0.00002 1.89617 A25 1.94535 0.00001 -0.00005 0.00002 -0.00003 1.94532 A26 1.90521 -0.00001 0.00007 -0.00007 0.00001 1.90522 A27 2.14787 0.00003 0.00015 -0.00001 0.00014 2.14801 A28 2.10619 -0.00002 -0.00008 0.00000 -0.00007 2.10612 A29 2.02911 -0.00001 -0.00007 0.00000 -0.00007 2.02904 A30 1.92642 0.00001 -0.00009 0.00013 0.00004 1.92647 A31 1.93092 0.00000 0.00002 -0.00001 0.00001 1.93093 A32 1.91964 -0.00001 -0.00002 -0.00005 -0.00006 1.91958 A33 1.89936 -0.00000 0.00004 -0.00002 0.00002 1.89938 A34 1.89621 -0.00000 0.00005 -0.00006 -0.00001 1.89621 A35 1.89050 0.00000 -0.00000 -0.00000 -0.00001 1.89049 A36 1.98172 0.00000 -0.00008 0.00007 -0.00001 1.98171 A37 2.10843 -0.00001 0.00012 -0.00012 0.00000 2.10843 A38 2.19264 0.00001 -0.00005 0.00005 0.00000 2.19264 A39 2.08309 -0.00001 0.00005 -0.00008 -0.00002 2.08307 A40 2.04192 -0.00001 -0.00011 0.00005 -0.00006 2.04186 A41 2.15818 0.00002 0.00005 0.00003 0.00008 2.15826 A42 2.13459 0.00000 0.00003 -0.00001 0.00002 2.13461 A43 2.05675 0.00000 -0.00015 0.00014 -0.00002 2.05673 A44 2.09182 -0.00001 0.00012 -0.00013 -0.00001 2.09181 A45 2.00038 -0.00001 -0.00003 -0.00000 -0.00003 2.00034 A46 2.07763 -0.00001 0.00007 -0.00006 0.00000 2.07763 A47 2.20517 0.00001 -0.00004 0.00007 0.00003 2.20521 A48 2.04873 -0.00000 0.00003 -0.00003 0.00000 2.04873 A49 2.11038 0.00000 0.00006 -0.00003 0.00003 2.11041 A50 2.12408 0.00000 -0.00009 0.00006 -0.00003 2.12405 A51 2.06637 0.00000 0.00003 -0.00000 0.00003 2.06639 A52 2.12106 0.00000 0.00007 -0.00005 0.00003 2.12109 A53 2.09576 -0.00000 -0.00010 0.00005 -0.00005 2.09570 A54 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-0.00000 0.00036 -0.00053 -0.00017 -3.11776 D61 1.06233 -0.00001 0.00035 -0.00059 -0.00024 1.06209 D62 -1.02551 -0.00001 0.00035 -0.00055 -0.00020 -1.02570 D63 1.93040 -0.00001 -0.00015 0.00014 -0.00001 1.93039 D64 -1.24373 -0.00001 -0.00042 0.00036 -0.00006 -1.24379 D65 -2.16963 0.00000 -0.00014 0.00010 -0.00004 -2.16967 D66 0.93942 0.00001 -0.00041 0.00032 -0.00009 0.93933 D67 -0.10757 0.00000 0.00001 0.00010 0.00011 -0.10746 D68 3.00149 0.00001 -0.00026 0.00032 0.00006 3.00155 D69 -0.00102 -0.00000 0.00005 -0.00003 0.00003 -0.00099 D70 3.14156 0.00000 -0.00005 0.00016 0.00011 -3.14151 D71 3.13565 -0.00001 0.00028 -0.00035 -0.00007 3.13558 D72 -0.00495 -0.00000 0.00017 -0.00016 0.00001 -0.00494 D73 3.14102 -0.00000 0.00003 -0.00010 -0.00007 3.14095 D74 0.00782 -0.00000 -0.00003 -0.00008 -0.00011 0.00771 D75 0.00422 0.00000 -0.00019 0.00022 0.00002 0.00425 D76 -3.12897 0.00000 -0.00025 0.00023 -0.00002 -3.12899 D77 -3.13849 0.00000 -0.00015 0.00021 0.00006 -3.13843 D78 0.00306 0.00000 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0.00000 -0.00011 0.00010 -0.00001 -3.13992 D97 3.14081 0.00000 -0.00002 0.00011 0.00009 3.14090 D98 -0.00227 0.00000 0.00005 -0.00002 0.00003 -0.00224 D99 -0.00221 0.00000 0.00003 0.00001 0.00004 -0.00217 D100 3.13790 -0.00000 0.00010 -0.00013 -0.00003 3.13788 D101 -3.13664 -0.00000 -0.00005 -0.00014 -0.00019 -3.13683 D102 0.01194 -0.00001 -0.00014 -0.00022 -0.00035 0.01158 D103 0.00447 -0.00000 -0.00008 -0.00000 -0.00008 0.00439 D104 -3.13014 -0.00000 -0.00016 -0.00008 -0.00024 -3.13038 D105 3.13763 0.00000 0.00003 0.00013 0.00016 3.13779 D106 -0.00202 0.00000 0.00001 0.00013 0.00014 -0.00188 D107 -0.00349 0.00000 0.00006 -0.00000 0.00006 -0.00344 D108 3.14005 0.00000 0.00003 -0.00000 0.00003 3.14008 D109 -0.00238 -0.00000 0.00005 -0.00002 0.00004 -0.00234 D110 -3.14061 0.00000 -0.00001 0.00000 -0.00001 -3.14061 D111 3.13234 0.00000 0.00014 0.00006 0.00019 3.13254 D112 -0.00589 0.00000 0.00008 0.00008 0.00015 -0.00573 D113 0.00043 0.00000 -0.00001 0.00003 0.00002 0.00045 D114 -3.13983 -0.00000 -0.00001 -0.00003 -0.00004 -3.13986 D115 3.14005 0.00000 0.00001 0.00003 0.00004 3.14010 D116 -0.00021 -0.00000 0.00002 -0.00003 -0.00001 -0.00022 D117 -0.00076 0.00000 -0.00001 0.00005 0.00004 -0.00072 D118 -3.14107 0.00000 -0.00006 0.00010 0.00004 -3.14103 D119 3.13748 0.00000 0.00005 0.00003 0.00008 3.13756 D120 -0.00283 0.00000 -0.00000 0.00008 0.00008 -0.00275 D121 0.00172 -0.00000 -0.00001 -0.00005 -0.00006 0.00166 D122 -3.14115 -0.00000 0.00004 -0.00011 -0.00007 -3.14122 D123 -3.14120 -0.00000 -0.00002 0.00000 -0.00001 -3.14121 D124 -0.00089 -0.00000 0.00003 -0.00005 -0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008204 0.000006 NO RMS Displacement 0.001304 0.000004 NO Predicted change in Energy=-1.778749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752562 -1.702549 2.574062 2 9 0 -3.571341 -1.129430 1.737575 3 9 0 -7.008449 -1.121386 -1.437039 4 8 0 -0.871008 0.279156 -1.260251 5 7 0 -2.129315 2.044313 0.715554 6 7 0 1.549675 -1.019187 0.236657 7 7 0 -1.821926 2.737955 -0.402858 8 7 0 -3.480833 3.767261 0.724065 9 7 0 8.653329 0.947236 -1.669663 10 6 0 -1.560423 -0.212640 -0.137730 11 6 0 -0.887242 -1.562773 0.267488 12 6 0 -1.437737 0.806812 1.019727 13 6 0 -3.037130 -0.461800 -0.475143 14 6 0 -0.806574 -2.523281 -0.922249 15 6 0 0.478095 -1.380458 0.876158 16 6 0 -3.969382 -0.903791 0.465315 17 6 0 -3.516499 -0.256452 -1.771231 18 6 0 2.652451 -0.967787 1.060516 19 6 0 -5.304318 -1.132577 0.174263 20 6 0 -4.847858 -0.472391 -2.114798 21 6 0 -3.119264 2.669630 1.371262 22 6 0 2.405622 -1.307004 2.368664 23 6 0 -5.720735 -0.907355 -1.129603 24 6 0 3.948256 -0.565779 0.494160 25 6 0 -2.662700 3.759171 -0.354202 26 6 0 5.128307 -0.597766 1.253670 27 6 0 4.016544 -0.136901 -0.840191 28 6 0 6.338610 -0.209664 0.703504 29 6 0 5.221819 0.252855 -1.402298 30 6 0 6.392589 0.219590 -0.631456 31 6 0 7.638664 0.620262 -1.203737 32 1 0 -1.528063 -2.006182 1.035499 33 1 0 -0.379751 1.032164 1.176148 34 1 0 -1.860100 0.413261 1.944072 35 1 0 -0.152928 -2.116522 -1.695247 36 1 0 -1.798174 -2.689923 -1.350646 37 1 0 -0.406149 -3.487224 -0.597669 38 1 0 -1.070699 1.233757 -1.324717 39 1 0 -2.811650 0.075397 -2.525103 40 1 0 -5.990460 -1.474009 0.940092 41 1 0 -5.206288 -0.309560 -3.124959 42 1 0 -3.532390 2.300591 2.299701 43 1 0 3.088793 -1.341288 3.205315 44 1 0 -2.676544 4.519653 -1.123042 45 1 0 5.108636 -0.934551 2.284744 46 1 0 3.106511 -0.112848 -1.428829 47 1 0 7.244297 -0.239408 1.299750 48 1 0 5.262764 0.584238 -2.434522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441207 0.000000 3 F 8.755568 4.678883 0.000000 4 O 4.611409 4.273509 6.297694 0.000000 5 N 5.079197 3.632714 6.201714 2.933074 0.000000 6 N 2.562388 5.337575 8.720848 3.128280 4.811376 7 N 5.933643 4.753795 6.547065 2.772194 1.351470 8 N 7.159815 5.001298 6.404164 4.787021 2.189800 9 N 9.351613 12.859408 15.799512 9.556513 11.097669 10 C 3.863100 2.898459 5.674065 1.406133 2.479026 11 C 2.833510 3.090846 6.369412 2.393105 3.841169 12 C 3.675630 2.969277 6.386429 2.407883 1.449900 13 C 5.019848 2.372178 4.139042 2.420227 2.919330 14 C 3.915188 4.081840 6.379151 2.823482 5.029409 15 C 1.749843 4.147648 7.840046 3.023019 4.307370 16 C 5.232742 1.352033 3.591966 3.738565 3.484220 17 C 6.260803 3.616188 3.612964 2.747108 3.660861 18 C 2.537770 6.262598 9.979697 4.399498 5.661893 19 C 6.539855 2.333916 2.345310 4.868785 4.523966 20 C 7.406983 4.111201 2.355568 4.136474 4.662099 21 C 5.962694 3.843360 6.114255 4.206410 1.342003 22 C 1.712089 6.012811 10.155912 5.140158 5.876202 23 C 7.500203 3.590253 1.341094 4.994470 5.001524 24 C 3.978780 7.642521 11.139462 5.197805 6.618041 25 C 7.075954 5.394402 6.624040 4.017659 2.090362 26 C 4.702246 8.729302 12.442465 6.563579 7.742301 27 C 4.976138 8.075023 11.084941 4.923182 6.704448 28 C 6.077139 10.006118 13.548326 7.488248 8.762780 29 C 6.293591 9.438706 12.307282 6.094539 7.857085 30 C 6.766082 10.330153 13.492035 7.291006 8.818554 31 C 8.190580 11.720791 14.752141 8.516693 10.056093 32 H 2.767783 2.331650 6.077083 3.305293 4.107357 33 H 3.273370 3.895373 7.443531 2.596997 2.073057 34 H 3.420460 2.313198 6.347641 3.356185 2.059627 35 H 4.383867 4.944104 6.932181 2.538530 5.199098 36 H 4.783774 3.887978 5.441942 3.111790 5.176082 37 H 3.819366 4.585957 7.063434 3.852367 5.940687 38 H 5.210245 4.606028 6.388755 0.977392 2.437289 39 H 6.470408 4.494348 4.497698 2.325395 3.852801 40 H 6.941933 2.570379 2.609865 5.841566 5.228523 41 H 8.362246 5.195139 2.599214 4.755878 5.455091 42 H 5.870368 3.475996 6.144603 4.882870 2.131624 43 H 2.446827 6.823235 11.115489 6.184428 6.699990 44 H 8.008942 6.394993 7.119362 4.610922 3.131646 45 H 4.432708 8.699390 12.677158 7.056643 7.982727 46 H 4.908295 7.460111 10.165118 4.000343 6.055213 47 H 6.775490 10.861025 14.539899 8.525297 9.665468 48 H 7.117389 9.918895 12.429272 6.252611 8.166862 6 7 8 9 10 6 N 0.000000 7 N 5.088496 0.000000 8 N 6.960866 2.254196 0.000000 9 N 7.613329 10.702450 12.685439 0.000000 10 C 3.234716 2.974002 4.502253 10.392923 0.000000 11 C 2.496998 4.451882 5.945119 10.053616 1.562124 12 C 3.587771 2.429128 3.609144 10.444240 1.547269 13 C 4.675053 3.423503 4.418136 11.835502 1.535120 14 C 3.026099 5.383429 7.030856 10.104102 2.553981 15 C 1.299139 4.887464 6.495787 8.873208 2.558773 16 C 5.524997 4.315971 4.703654 12.935118 2.577681 17 C 5.502681 3.702769 4.734770 12.229632 2.548819 18 C 1.377498 5.991163 7.755711 6.865254 4.444586 19 C 6.855215 5.238429 5.256975 14.231711 3.867865 20 C 6.837891 4.732158 5.282287 13.582914 3.844932 21 C 6.057531 2.198921 1.324534 12.280383 3.607565 22 C 2.315369 6.474194 7.943754 7.773257 4.817588 23 C 7.398516 5.386757 5.505023 14.503272 4.332971 24 C 2.454604 6.709270 8.603456 5.395281 5.556036 25 C 6.397337 1.323688 1.353538 11.734135 4.127609 26 C 3.744131 7.885231 9.667018 4.833083 6.842764 27 C 2.832574 6.522560 8.596513 4.833544 5.621543 28 C 4.879259 8.746819 10.594235 3.511163 7.943702 29 C 4.217690 7.535844 9.623337 3.511255 6.914812 30 C 5.073658 8.594922 10.578652 2.591966 7.980037 31 C 6.468254 9.727733 11.715939 1.163419 9.298026 32 H 3.329381 4.966091 6.102700 10.940810 2.143433 33 H 2.968732 2.735480 4.159548 9.471135 2.160972 34 H 4.073541 3.303595 3.919759 11.129978 2.194416 35 H 2.799153 5.293560 7.179619 9.324025 2.834020 36 H 4.064355 5.510056 6.987918 11.070890 2.768505 37 H 3.257692 6.387114 7.989257 10.143359 3.502398 38 H 3.792098 1.917493 4.052765 9.734362 1.934123 39 H 5.276987 3.545799 4.963342 11.529858 2.710735 40 H 7.586522 6.076251 5.815136 15.070295 4.730537 41 H 7.579385 5.305759 5.866230 13.992370 4.714368 42 H 6.411276 3.228127 2.153232 12.887171 4.018216 43 H 3.359399 7.333097 8.684116 7.743824 5.836524 44 H 7.098483 2.103208 2.150531 11.892307 4.960964 45 H 4.107071 8.291152 9.915732 5.634120 7.132032 46 H 2.453372 5.785256 7.942500 5.652342 4.843260 47 H 5.845250 9.693295 11.463561 3.494411 8.921332 48 H 4.846979 7.678476 9.826434 3.494668 7.243352 11 12 13 14 15 11 C 0.000000 12 C 2.546338 0.000000 13 C 2.526986 2.530231 0.000000 14 C 1.531195 3.906297 3.070015 0.000000 15 C 1.505942 2.911215 3.876435 2.488109 0.000000 16 C 3.158003 3.105280 1.396034 3.814635 4.491776 17 C 3.574331 3.638850 1.397071 3.633590 4.922280 18 C 3.675912 4.458756 5.914863 4.279693 2.220836 19 C 4.438955 4.407549 2.451899 4.833849 5.830129 20 C 4.748757 4.805261 2.442809 4.686182 6.175449 21 C 4.910547 2.534009 3.636180 6.129849 5.439608 22 C 3.914500 4.589037 6.198803 4.756852 2.438920 23 C 5.073863 5.089406 2.797959 5.177180 6.532411 24 C 4.942410 5.582934 7.053083 5.333520 3.584919 25 C 5.644628 3.479172 4.239271 6.575491 6.147696 26 C 6.171760 6.718668 8.347553 6.607953 4.730708 27 C 5.225627 5.839441 7.070583 5.381823 4.124672 28 C 7.364370 7.848872 9.452898 7.684371 5.978813 29 C 6.588271 7.107936 8.341498 6.654239 5.510172 30 C 7.548567 8.024042 9.455598 7.709465 6.309858 31 C 8.923072 9.346638 10.755198 9.015716 7.720272 32 H 1.094123 2.814488 2.635230 2.149584 2.107507 33 H 2.795873 1.092971 3.467038 4.150499 2.578108 34 H 2.768050 1.089810 2.829087 4.236626 3.134490 35 H 2.167529 4.191384 3.541946 1.090977 2.748109 36 H 2.172239 4.239780 2.695562 1.092961 3.443073 37 H 2.164130 4.703072 4.011268 1.093105 2.718918 38 H 3.223252 2.411103 2.731949 3.787753 3.751898 39 H 3.766366 3.871489 2.131141 3.652752 4.950809 40 H 5.148117 5.092717 3.427771 5.607313 6.469547 41 H 5.633240 5.711977 3.427820 5.395366 7.033347 42 H 5.104143 2.873549 3.946624 6.409429 5.626774 43 H 4.948610 5.466316 7.200431 5.797222 3.498893 44 H 6.490846 4.462207 5.036335 7.289721 6.982826 45 H 6.357243 6.891126 8.613593 6.913652 4.860542 46 H 4.574914 5.243223 6.227007 4.623748 3.718652 47 H 8.302939 8.749326 10.435873 8.658515 6.874804 48 H 7.052169 7.541757 8.591951 6.984305 6.141148 16 17 18 19 20 16 C 0.000000 17 C 2.371980 0.000000 18 C 6.648837 6.825008 0.000000 19 C 1.385319 2.783674 8.007670 0.000000 20 C 2.759494 1.391828 8.159821 2.425696 0.000000 21 C 3.783223 4.312194 6.829353 4.545772 5.001294 22 C 6.665283 7.301637 1.373771 8.018042 8.568021 23 C 2.368757 2.386214 8.655086 1.387153 1.386260 24 C 7.924903 7.807064 1.470197 9.275437 9.175348 25 C 4.911440 4.343061 7.252336 5.584498 5.077473 26 C 9.136909 9.165108 2.510794 10.501943 10.530250 27 C 8.128191 7.591302 2.482701 9.428625 8.961853 28 C 10.334082 10.161185 3.780208 11.691434 11.539017 29 C 9.450079 8.760919 3.762588 10.733337 10.120871 30 C 10.480236 9.985777 4.273320 11.802338 11.358996 31 C 11.826039 11.203943 5.701847 13.133625 12.567305 32 H 2.738689 3.859166 4.307620 3.970519 4.826792 33 H 4.139886 4.492968 3.634202 5.471858 5.749608 34 H 2.893168 4.122579 4.801154 4.169470 5.117178 35 H 4.550172 3.844378 4.096825 5.567768 4.992150 36 H 3.346958 3.008540 5.346730 4.128405 3.847330 37 H 4.527769 4.635667 4.295600 5.489291 5.578502 38 H 4.021902 2.898627 4.939431 5.076417 4.219254 39 H 3.352873 1.084094 6.618255 3.867709 2.148154 40 H 2.152978 3.867066 8.658561 1.083448 3.411910 41 H 3.843580 2.165822 8.928115 3.401739 1.084164 42 H 3.718064 4.807413 7.104233 4.409519 5.376587 43 H 7.583986 8.341029 2.220375 8.926094 9.594218 44 H 5.797246 4.892531 7.954754 6.366781 5.533416 45 H 9.258601 9.555298 2.744574 10.626522 10.895015 46 H 7.367607 6.633410 2.670941 8.622749 7.991984 47 H 11.264293 11.190440 4.655407 12.630607 12.567165 48 H 9.790599 8.844331 4.630098 11.018913 10.170712 21 22 23 24 25 21 C 0.000000 22 C 6.879883 0.000000 23 C 5.081023 8.856368 0.000000 24 C 7.822213 2.538287 9.810335 0.000000 25 C 2.091118 7.666030 5.632876 7.945417 0.000000 26 C 8.871986 3.026424 11.112045 1.403709 9.070167 27 C 7.980407 3.776369 9.771999 1.403244 7.747765 28 C 9.908966 4.409684 12.217809 2.425785 9.894138 29 C 9.116310 4.958254 11.007267 2.426660 8.692433 30 C 10.024417 5.217961 12.175828 2.803316 9.726446 31 C 11.250046 6.622774 13.446659 4.231862 10.802432 32 H 4.950543 4.211894 4.844954 5.688399 6.038043 33 H 3.197545 3.827807 6.132237 4.663709 3.871742 34 H 2.646659 4.619088 5.108425 6.066116 4.137794 35 H 6.411699 4.869997 5.725602 4.900819 6.528486 36 H 6.154581 5.780798 4.314267 6.398184 6.582637 37 H 7.010316 4.632337 5.931569 5.356097 7.593519 38 H 3.677860 5.672860 5.123013 5.633521 3.139121 39 H 4.691091 7.285596 3.372832 7.431244 4.278457 40 H 5.059586 8.518386 2.162749 9.990086 6.335247 41 H 5.783359 9.440125 2.145567 9.847302 5.540894 42 H 1.081140 6.948344 5.180724 8.211950 3.150717 43 H 7.615195 1.080687 9.827899 2.947957 8.471394 44 H 3.136900 8.483535 6.222504 8.506758 1.081500 45 H 9.029004 2.729845 11.354901 2.165333 9.454561 46 H 7.371769 4.042055 8.867979 2.147456 7.030729 47 H 10.764340 5.069035 13.207572 3.408721 10.810771 48 H 9.438816 5.900056 11.160866 3.409934 8.787543 26 27 28 29 30 26 C 0.000000 27 C 2.415092 0.000000 28 C 1.384969 2.789315 0.000000 29 C 2.790424 1.385843 2.428075 0.000000 30 C 2.412505 2.411689 1.403315 1.402144 0.000000 31 C 3.718109 3.718227 2.452853 2.452662 1.428547 32 H 6.807238 6.144517 8.076029 7.523763 8.394613 33 H 5.744684 4.975917 6.848497 6.215569 7.056366 34 H 7.094834 6.526082 8.315401 7.834379 8.647412 35 H 6.236520 4.694095 7.178453 5.881129 7.030851 36 H 7.689975 6.370984 8.750912 7.612024 8.721875 37 H 6.512037 5.553710 7.610993 6.805118 7.743672 38 H 6.959183 5.290889 7.816329 6.368985 7.563717 39 H 8.819025 7.036209 9.707339 8.113495 9.398123 40 H 11.157648 10.251702 12.395987 11.583784 12.596743 41 H 11.227614 9.503190 12.163543 10.584389 11.875669 42 H 9.192515 8.531512 10.309503 9.722869 10.555920 43 H 2.919137 4.321735 4.254520 5.321766 5.298323 44 H 9.630807 8.158488 10.342906 8.981519 10.048949 45 H 1.084861 3.405015 2.130403 3.875180 3.388923 46 H 3.393907 1.084082 3.873330 2.146851 3.397739 47 H 2.146616 3.874048 1.084741 3.410836 2.160010 48 H 3.875303 2.148255 3.411002 1.084886 2.158823 31 32 33 34 35 31 C 0.000000 32 H 9.794961 0.000000 33 H 8.374276 3.251146 0.000000 34 H 10.008899 2.605660 1.778814 0.000000 35 H 8.272876 3.059435 4.267386 4.749620 0.000000 36 H 10.001640 2.496828 4.717048 4.526451 1.776055 37 H 9.053053 2.473745 4.855100 4.877316 1.774153 38 H 8.731781 4.034477 2.602379 3.461409 3.493418 39 H 10.547604 4.319543 4.530872 4.581826 3.544287 40 H 13.954748 4.495030 6.149527 4.650768 6.436972 41 H 13.021077 5.806658 6.602666 6.116741 5.553885 42 H 11.827511 4.915672 3.579163 2.546574 6.847720 43 H 6.632401 5.144468 4.667076 5.400067 5.926656 44 H 11.027931 6.968848 4.766981 5.190012 7.122842 45 H 4.581265 6.837747 5.934590 7.106049 6.702347 46 H 4.596577 5.580045 4.500110 6.026648 3.835314 47 H 2.676193 8.952409 7.730349 9.150474 8.198324 48 H 2.676009 8.053984 6.713834 8.362806 6.096750 36 37 38 39 40 36 H 0.000000 37 H 1.772117 0.000000 38 H 3.990633 4.822643 0.000000 39 H 3.170722 4.711020 2.411148 0.000000 40 H 4.929624 6.132070 6.055197 4.951067 0.000000 41 H 4.519907 6.286977 4.767158 2.498462 4.300640 42 H 6.421664 7.187972 4.509376 5.361874 4.705130 43 H 6.816014 5.593063 6.667340 8.346252 9.358509 44 H 7.266452 8.339112 3.662858 4.662129 7.152800 45 H 8.000089 6.725868 7.477563 9.321242 11.193259 46 H 5.541061 4.941257 4.390133 6.021784 9.498391 47 H 9.736319 8.525129 8.842918 10.763395 13.297082 48 H 7.858229 7.217161 6.462685 8.090939 11.927257 41 42 43 44 45 41 H 0.000000 42 H 6.248341 0.000000 43 H 10.485476 7.610748 0.000000 44 H 5.807631 4.167959 9.291094 0.000000 45 H 11.664183 9.226792 2.256690 10.098038 0.000000 46 H 8.486353 7.987593 4.794233 7.416016 4.298177 47 H 13.213631 11.117036 4.702503 11.266840 2.452445 48 H 10.529798 10.134766 6.343624 8.957683 4.960035 46 47 48 46 H 0.000000 47 H 4.958068 0.000000 48 H 2.479269 4.306931 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739515 0.0623952 0.0594827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5193198951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000041 0.000039 -0.000027 Rot= 1.000000 -0.000033 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2523 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2250 2054. Error on total polarization charges = 0.01061 SCF Done: E(RAPF) = -1794.20976886 A.U. after 7 cycles NFock= 7 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 0.000016919 -0.000004897 0.000018289 2 9 0.000001190 -0.000013904 0.000004552 3 9 -0.000010226 0.000002162 -0.000004165 4 8 -0.000038852 0.000020903 0.000012726 5 7 -0.000011743 0.000028597 -0.000010418 6 7 -0.000020280 0.000012330 0.000007489 7 7 0.000020380 -0.000005608 0.000007092 8 7 -0.000027415 0.000003303 0.000013162 9 7 0.000004313 -0.000013675 -0.000002902 10 6 0.000006761 -0.000007868 -0.000008227 11 6 0.000002215 0.000018401 -0.000003552 12 6 -0.000006885 -0.000009125 -0.000012486 13 6 0.000005001 -0.000001500 0.000030606 14 6 -0.000000078 0.000010629 0.000014010 15 6 0.000005201 -0.000003332 -0.000043478 16 6 0.000025853 0.000008020 -0.000025257 17 6 -0.000003548 0.000001333 -0.000004994 18 6 0.000034411 0.000006318 0.000005783 19 6 -0.000033358 -0.000001533 -0.000023970 20 6 0.000011676 0.000006739 -0.000005742 21 6 0.000017054 0.000000328 0.000007283 22 6 -0.000018361 -0.000013834 -0.000016282 23 6 0.000009601 -0.000006756 0.000034321 24 6 -0.000016567 -0.000007357 -0.000012308 25 6 0.000021639 -0.000029288 0.000001748 26 6 -0.000017855 0.000005605 -0.000007214 27 6 0.000001673 -0.000017605 0.000033644 28 6 0.000010506 0.000004325 -0.000026351 29 6 0.000008003 0.000004723 -0.000009230 30 6 0.000000287 -0.000018012 0.000015716 31 6 0.000000292 0.000035552 -0.000004096 32 1 -0.000011517 -0.000003274 0.000001183 33 1 -0.000000070 0.000004389 -0.000001565 34 1 0.000010389 -0.000003797 0.000001876 35 1 -0.000000740 0.000000483 -0.000004327 36 1 -0.000004347 -0.000001743 -0.000006398 37 1 0.000005038 -0.000003145 -0.000006522 38 1 0.000010669 -0.000013503 0.000012703 39 1 -0.000002672 0.000005907 -0.000000346 40 1 0.000005362 0.000000551 0.000000699 41 1 0.000001615 0.000003836 0.000004962 42 1 -0.000000252 -0.000004607 0.000006911 43 1 -0.000005083 -0.000008473 -0.000001458 44 1 -0.000002786 0.000002582 0.000009739 45 1 0.000003429 0.000003054 0.000000308 46 1 -0.000006033 0.000003635 -0.000003697 47 1 -0.000002590 -0.000001833 -0.000005460 48 1 0.000001782 0.000000964 0.000005641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043478 RMS 0.000013291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034321 RMS 0.000008737 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= -1.87D-07 DEPred=-1.78D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.95D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00337 0.00398 0.00653 0.00708 Eigenvalues --- 0.00837 0.00995 0.01279 0.01491 0.01647 Eigenvalues --- 0.01703 0.01734 0.01792 0.01967 0.02051 Eigenvalues --- 0.02059 0.02123 0.02132 0.02153 0.02167 Eigenvalues --- 0.02168 0.02172 0.02183 0.02202 0.02206 Eigenvalues --- 0.02211 0.02230 0.02241 0.02262 0.02272 Eigenvalues --- 0.02283 0.02398 0.02503 0.02510 0.02872 Eigenvalues --- 0.03111 0.03876 0.04800 0.04916 0.05186 Eigenvalues --- 0.05454 0.05597 0.05657 0.05698 0.05873 Eigenvalues --- 0.06667 0.07771 0.08415 0.09355 0.12816 Eigenvalues --- 0.14763 0.15854 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16011 0.16068 0.16110 0.16208 0.16959 Eigenvalues --- 0.17345 0.18892 0.19050 0.21988 0.22183 Eigenvalues --- 0.22536 0.22866 0.23436 0.23510 0.24018 Eigenvalues --- 0.24284 0.24611 0.24696 0.24960 0.24984 Eigenvalues --- 0.24999 0.25115 0.25353 0.25739 0.26032 Eigenvalues --- 0.26969 0.27648 0.28719 0.29227 0.30682 Eigenvalues --- 0.31373 0.32076 0.33064 0.33534 0.34425 Eigenvalues --- 0.34453 0.34534 0.34613 0.34787 0.35037 Eigenvalues --- 0.35371 0.35399 0.35407 0.35477 0.35488 Eigenvalues --- 0.35541 0.35612 0.35830 0.35904 0.36094 Eigenvalues --- 0.36182 0.39838 0.41234 0.41583 0.42303 Eigenvalues --- 0.42754 0.43008 0.44244 0.45281 0.46267 Eigenvalues --- 0.46481 0.46651 0.47318 0.47481 0.47525 Eigenvalues --- 0.47935 0.48173 0.48786 0.51213 0.52042 Eigenvalues --- 0.52717 0.53215 0.55577 0.56971 0.60675 Eigenvalues --- 0.62682 0.65081 1.26153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.05944271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40030 0.10649 -0.19815 -0.20802 -0.32931 RFO-DIIS coefs: 0.09214 0.12362 0.03433 -0.03698 0.01559 Iteration 1 RMS(Cart)= 0.00131727 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30672 0.00002 0.00038 -0.00016 0.00022 3.30694 R2 3.23538 -0.00002 -0.00006 -0.00000 -0.00006 3.23532 R3 2.55497 0.00001 0.00008 -0.00003 0.00005 2.55502 R4 2.53430 0.00001 -0.00014 0.00008 -0.00006 2.53424 R5 2.65721 -0.00003 -0.00017 0.00006 -0.00011 2.65710 R6 1.84700 -0.00002 -0.00005 0.00001 -0.00003 1.84697 R7 2.55391 -0.00002 -0.00017 0.00011 -0.00006 2.55385 R8 2.73991 -0.00001 -0.00015 0.00011 -0.00004 2.73988 R9 2.53602 -0.00001 0.00017 -0.00013 0.00004 2.53606 R10 2.45502 -0.00001 -0.00005 0.00001 -0.00004 2.45497 R11 2.60309 0.00001 0.00011 -0.00004 0.00007 2.60316 R12 2.50141 -0.00001 0.00000 -0.00002 -0.00002 2.50139 R13 2.50301 -0.00000 -0.00010 0.00009 -0.00001 2.50300 R14 2.55782 0.00002 0.00010 -0.00004 0.00006 2.55788 R15 2.19854 0.00000 0.00006 -0.00003 0.00002 2.19857 R16 2.95199 -0.00002 0.00017 -0.00011 0.00006 2.95204 R17 2.92391 -0.00001 0.00002 -0.00004 -0.00002 2.92390 R18 2.90096 -0.00001 0.00021 -0.00021 -0.00000 2.90095 R19 2.89354 -0.00001 0.00005 -0.00007 -0.00002 2.89352 R20 2.84582 -0.00001 -0.00004 0.00002 -0.00003 2.84579 R21 2.06759 0.00001 -0.00008 0.00007 -0.00001 2.06758 R22 2.06542 0.00000 0.00001 -0.00001 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00010 0.00007 -0.00002 2.05942 R24 2.63812 -0.00002 -0.00005 -0.00003 -0.00007 2.63805 R25 2.64008 0.00000 0.00017 -0.00010 0.00007 2.64015 R26 2.06165 0.00000 0.00005 -0.00004 0.00001 2.06166 R27 2.06540 0.00001 -0.00007 0.00006 -0.00001 2.06539 R28 2.06567 0.00000 -0.00003 0.00003 -0.00000 2.06567 R29 2.61787 0.00002 -0.00006 0.00007 0.00001 2.61788 R30 2.63017 -0.00001 -0.00009 0.00003 -0.00005 2.63012 R31 2.04864 0.00000 -0.00001 0.00001 -0.00000 2.04864 R32 2.59605 -0.00000 -0.00004 0.00001 -0.00002 2.59603 R33 2.77827 -0.00001 0.00004 -0.00006 -0.00002 2.77825 R34 2.62134 -0.00002 0.00007 -0.00008 -0.00000 2.62133 R35 2.04742 -0.00000 0.00002 -0.00002 -0.00000 2.04742 R36 2.61965 0.00001 0.00008 -0.00003 0.00006 2.61971 R37 2.04877 -0.00000 0.00004 -0.00004 0.00001 2.04878 R38 2.04306 0.00000 -0.00006 0.00005 -0.00001 2.04305 R39 2.04220 -0.00000 0.00001 -0.00002 -0.00000 2.04220 R40 2.65263 -0.00001 0.00008 -0.00006 0.00002 2.65264 R41 2.65175 -0.00003 0.00017 -0.00016 0.00001 2.65176 R42 2.04374 -0.00000 -0.00004 0.00003 -0.00001 2.04373 R43 2.61721 0.00002 -0.00000 0.00003 0.00003 2.61725 R44 2.05009 0.00000 -0.00006 0.00004 -0.00003 2.05007 R45 2.61886 0.00001 -0.00009 0.00008 -0.00001 2.61885 R46 2.04862 0.00001 -0.00005 0.00005 -0.00000 2.04861 R47 2.65188 -0.00002 0.00010 -0.00011 -0.00001 2.65187 R48 2.04986 -0.00000 -0.00001 -0.00001 -0.00002 2.04985 R49 2.64967 -0.00001 0.00008 -0.00006 0.00002 2.64968 R50 2.05014 -0.00001 0.00001 -0.00002 -0.00002 2.05012 R51 2.69956 0.00001 -0.00014 0.00011 -0.00003 2.69953 A1 1.56331 -0.00000 -0.00011 0.00006 -0.00005 1.56326 A2 1.86929 -0.00001 -0.00016 0.00018 0.00002 1.86931 A3 2.09808 -0.00003 -0.00001 0.00004 0.00002 2.09810 A4 1.91025 0.00002 0.00008 -0.00008 -0.00000 1.91025 A5 2.27450 0.00001 -0.00004 0.00004 -0.00000 2.27450 A6 1.95660 0.00000 -0.00001 0.00003 0.00002 1.95662 A7 1.79372 -0.00002 -0.00023 0.00024 0.00001 1.79373 A8 1.79189 -0.00001 -0.00030 0.00026 -0.00004 1.79185 A9 1.87348 0.00002 -0.00002 0.00008 0.00006 1.87354 A10 1.90484 -0.00002 0.00011 -0.00005 0.00007 1.90491 A11 1.93151 -0.00001 0.00003 -0.00004 -0.00002 1.93149 A12 1.91903 0.00000 -0.00036 0.00026 -0.00010 1.91894 A13 1.90845 -0.00001 0.00006 -0.00009 -0.00004 1.90841 A14 1.92584 0.00002 0.00017 -0.00015 0.00002 1.92586 A15 1.94262 0.00001 0.00015 -0.00009 0.00006 1.94268 A16 1.97242 -0.00000 -0.00017 0.00015 -0.00002 1.97240 A17 1.85454 -0.00000 -0.00023 0.00012 -0.00011 1.85444 A18 1.92008 -0.00000 -0.00018 0.00009 -0.00009 1.91999 A19 1.89868 -0.00000 0.00023 -0.00018 0.00005 1.89874 A20 1.87168 0.00000 0.00021 -0.00010 0.00011 1.87179 A21 1.94722 -0.00003 -0.00013 0.00007 -0.00007 1.94715 A22 1.89205 -0.00000 0.00008 -0.00009 -0.00001 1.89205 A23 1.87685 0.00002 -0.00003 0.00009 0.00006 1.87691 A24 1.89617 0.00001 0.00006 -0.00004 0.00002 1.89619 A25 1.94532 0.00001 0.00001 -0.00002 -0.00001 1.94531 A26 1.90522 -0.00001 0.00002 -0.00001 0.00001 1.90522 A27 2.14801 0.00002 0.00027 -0.00014 0.00013 2.14814 A28 2.10612 -0.00002 -0.00014 0.00007 -0.00007 2.10605 A29 2.02904 -0.00001 -0.00014 0.00008 -0.00006 2.02898 A30 1.92647 0.00000 0.00010 -0.00007 0.00003 1.92649 A31 1.93093 0.00000 0.00000 0.00002 0.00002 1.93095 A32 1.91958 0.00000 -0.00010 0.00007 -0.00003 1.91955 A33 1.89938 -0.00000 0.00003 -0.00002 0.00001 1.89939 A34 1.89621 -0.00000 -0.00000 -0.00002 -0.00002 1.89619 A35 1.89049 -0.00000 -0.00002 0.00002 -0.00001 1.89049 A36 1.98171 -0.00000 0.00001 -0.00003 -0.00002 1.98169 A37 2.10843 -0.00001 0.00004 -0.00005 -0.00001 2.10842 A38 2.19264 0.00002 -0.00005 0.00008 0.00003 2.19267 A39 2.08307 0.00000 0.00005 -0.00006 -0.00001 2.08306 A40 2.04186 -0.00001 -0.00017 0.00011 -0.00006 2.04180 A41 2.15826 0.00000 0.00012 -0.00005 0.00006 2.15832 A42 2.13461 0.00000 0.00006 -0.00005 0.00002 2.13463 A43 2.05673 0.00000 -0.00006 0.00006 -0.00000 2.05672 A44 2.09181 -0.00000 -0.00000 -0.00001 -0.00001 2.09180 A45 2.00034 -0.00001 -0.00003 -0.00001 -0.00004 2.00030 A46 2.07763 -0.00001 0.00007 -0.00008 -0.00001 2.07762 A47 2.20521 0.00002 -0.00004 0.00009 0.00005 2.20526 A48 2.04873 -0.00000 0.00002 -0.00001 0.00000 2.04873 A49 2.11041 -0.00000 0.00005 -0.00004 0.00001 2.11041 A50 2.12405 0.00001 -0.00007 0.00006 -0.00001 2.12404 A51 2.06639 0.00000 0.00002 0.00000 0.00003 2.06642 A52 2.12109 -0.00000 0.00005 -0.00004 0.00001 2.12110 A53 2.09570 -0.00000 -0.00008 0.00004 -0.00004 2.09566 A54 1.92704 -0.00001 0.00012 -0.00010 0.00002 1.92706 A55 2.14411 0.00000 -0.00017 0.00008 -0.00009 2.14402 A56 2.21201 0.00000 0.00005 0.00002 0.00007 2.21208 A57 1.92278 0.00001 0.00015 -0.00005 0.00009 1.92288 A58 2.10617 -0.00001 -0.00011 0.00001 -0.00010 2.10607 A59 2.25422 0.00000 -0.00003 0.00004 0.00001 2.25423 A60 2.06896 0.00000 0.00007 -0.00002 0.00005 2.06901 A61 2.08490 -0.00000 0.00001 -0.00001 0.00000 2.08490 A62 2.12932 -0.00000 -0.00008 0.00003 -0.00005 2.12927 A63 2.12502 0.00002 -0.00010 0.00014 0.00004 2.12506 A64 2.08607 -0.00001 0.00003 -0.00006 -0.00003 2.08605 A65 2.07209 -0.00001 0.00007 -0.00008 -0.00001 2.07208 A66 2.00184 0.00001 0.00034 -0.00032 0.00001 2.00186 A67 2.12292 -0.00000 -0.00020 0.00020 -0.00000 2.12292 A68 2.15842 -0.00001 -0.00013 0.00012 -0.00001 2.15841 A69 2.10985 0.00000 -0.00004 0.00004 0.00000 2.10985 A70 2.10143 0.00000 0.00009 -0.00003 0.00005 2.10148 A71 2.07189 -0.00001 -0.00004 -0.00001 -0.00005 2.07184 A72 2.11061 0.00001 0.00001 0.00002 0.00003 2.11064 A73 2.07402 -0.00000 -0.00002 -0.00002 -0.00005 2.07398 A74 2.09855 -0.00000 0.00002 -0.00000 0.00002 2.09857 A75 2.09119 0.00000 -0.00009 0.00008 -0.00002 2.09117 A76 2.09856 -0.00000 -0.00001 0.00001 0.00000 2.09856 A77 2.09343 -0.00000 0.00010 -0.00009 0.00001 2.09344 A78 2.09040 0.00000 -0.00012 0.00009 -0.00003 2.09037 A79 2.09977 0.00000 0.00003 -0.00000 0.00003 2.09980 A80 2.09302 -0.00000 0.00009 -0.00009 0.00000 2.09302 A81 2.09223 -0.00001 0.00018 -0.00015 0.00003 2.09226 A82 2.09490 0.00001 -0.00013 0.00009 -0.00003 2.09486 A83 2.09606 0.00000 -0.00005 0.00006 0.00000 2.09606 A84 3.14165 -0.00001 0.00031 -0.00031 0.00000 3.14166 A85 3.14085 0.00003 -0.00007 0.00075 0.00068 3.14154 D1 0.00682 -0.00000 0.00002 -0.00008 -0.00006 0.00676 D2 3.11952 0.00000 -0.00017 0.00015 -0.00002 3.11950 D3 -0.00433 0.00000 -0.00013 0.00021 0.00008 -0.00426 D4 3.13279 0.00000 0.00022 0.00003 0.00025 3.13304 D5 -2.80665 0.00000 0.00036 -0.00003 0.00033 -2.80633 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0.00314 0.00000 0.00009 -0.00002 0.00007 0.00321 D79 0.00212 0.00000 -0.00009 0.00010 0.00001 0.00212 D80 -3.13950 -0.00000 -0.00007 0.00008 0.00001 -3.13949 D81 -0.00086 -0.00000 -0.00007 0.00005 -0.00002 -0.00088 D82 -3.14095 -0.00000 0.00002 -0.00002 -0.00000 -3.14095 D83 3.13222 0.00000 0.00006 -0.00005 0.00001 3.13222 D84 -0.00788 0.00000 0.00014 -0.00011 0.00003 -0.00785 D85 0.00133 0.00000 0.00021 -0.00030 -0.00009 0.00125 D86 -3.13530 -0.00000 -0.00017 -0.00010 -0.00028 -3.13558 D87 3.13913 0.00000 0.00012 -0.00006 0.00006 3.13919 D88 0.00249 -0.00000 -0.00027 0.00014 -0.00013 0.00237 D89 -3.05005 -0.00001 -0.00195 -0.00023 -0.00218 -3.05224 D90 0.09191 -0.00001 -0.00207 -0.00015 -0.00222 0.08969 D91 0.09549 -0.00001 -0.00185 -0.00049 -0.00234 0.09315 D92 -3.04573 -0.00001 -0.00197 -0.00040 -0.00238 -3.04811 D93 -3.14148 0.00000 -0.00012 0.00010 -0.00002 -3.14150 D94 0.00164 0.00000 0.00002 -0.00002 0.00000 0.00164 D95 0.00014 0.00000 -0.00015 0.00012 -0.00002 0.00011 D96 -3.13992 0.00000 -0.00001 0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00020 -0.00017 0.00003 3.14092 D98 -0.00224 -0.00000 0.00006 -0.00005 0.00001 -0.00224 D99 -0.00217 -0.00000 0.00011 -0.00011 0.00000 -0.00217 D100 3.13788 -0.00000 -0.00003 0.00001 -0.00002 3.13786 D101 -3.13683 -0.00000 -0.00021 0.00005 -0.00016 -3.13700 D102 0.01158 -0.00000 -0.00037 0.00004 -0.00034 0.01125 D103 0.00439 -0.00000 -0.00009 -0.00004 -0.00012 0.00427 D104 -3.13038 -0.00000 -0.00025 -0.00005 -0.00030 -3.13067 D105 3.13779 0.00000 0.00018 -0.00005 0.00013 3.13793 D106 -0.00188 0.00000 0.00014 -0.00003 0.00011 -0.00177 D107 -0.00344 0.00000 0.00006 0.00003 0.00009 -0.00334 D108 3.14008 0.00000 0.00002 0.00005 0.00007 3.14015 D109 -0.00234 0.00000 0.00005 0.00002 0.00007 -0.00227 D110 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14062 D111 3.13254 0.00000 0.00021 0.00003 0.00024 3.13278 D112 -0.00573 0.00000 0.00015 0.00001 0.00016 -0.00557 D113 0.00045 -0.00000 -0.00000 -0.00001 -0.00001 0.00044 D114 -3.13986 -0.00000 -0.00003 -0.00000 -0.00004 -3.13990 D115 3.14010 -0.00000 0.00004 -0.00003 0.00001 3.14010 D116 -0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00023 D117 -0.00072 -0.00000 0.00001 0.00000 0.00001 -0.00071 D118 -3.14103 -0.00000 -0.00001 -0.00003 -0.00004 -3.14106 D119 3.13756 0.00000 0.00007 0.00002 0.00009 3.13765 D120 -0.00275 -0.00000 0.00005 -0.00000 0.00005 -0.00270 D121 0.00166 0.00000 -0.00003 -0.00000 -0.00004 0.00162 D122 -3.14122 0.00000 -0.00002 0.00003 0.00001 -3.14121 D123 -3.14121 -0.00000 -0.00000 -0.00001 -0.00002 -3.14122 D124 -0.00090 0.00000 0.00001 0.00002 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008753 0.000006 NO RMS Displacement 0.001317 0.000004 NO Predicted change in Energy=-1.260827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752490 -1.702979 2.573885 2 9 0 -3.571514 -1.130370 1.737217 3 9 0 -7.008443 -1.121530 -1.437571 4 8 0 -0.871237 0.279468 -1.260141 5 7 0 -2.129260 2.044170 0.715977 6 7 0 1.549539 -1.019061 0.236546 7 7 0 -1.821672 2.737994 -0.402229 8 7 0 -3.479959 3.767793 0.725217 9 7 0 8.653305 0.946416 -1.670121 10 6 0 -1.560550 -0.212577 -0.137740 11 6 0 -0.887335 -1.562795 0.267252 12 6 0 -1.437879 0.806544 1.019998 13 6 0 -3.037248 -0.461757 -0.475172 14 6 0 -0.806514 -2.523107 -0.922618 15 6 0 0.477989 -1.380538 0.875934 16 6 0 -3.969501 -0.904220 0.465005 17 6 0 -3.516610 -0.256008 -1.771240 18 6 0 2.652343 -0.967766 1.060436 19 6 0 -5.304401 -1.133082 0.173830 20 6 0 -4.847898 -0.471981 -2.114946 21 6 0 -3.118703 2.669885 1.372112 22 6 0 2.405496 -1.307351 2.368474 23 6 0 -5.720815 -0.907437 -1.129961 24 6 0 3.948129 -0.565658 0.494132 25 6 0 -2.662017 3.759536 -0.353233 26 6 0 5.127797 -0.595265 1.254352 27 6 0 4.016808 -0.139143 -0.840963 28 6 0 6.338114 -0.207272 0.704096 29 6 0 5.222066 0.250509 -1.403165 30 6 0 6.392453 0.219539 -0.631629 31 6 0 7.638519 0.620114 -1.203956 32 1 0 -1.528244 -2.006277 1.035138 33 1 0 -0.379892 1.031751 1.176613 34 1 0 -1.860400 0.412795 1.944173 35 1 0 -0.152944 -2.116144 -1.695582 36 1 0 -1.798081 -2.689900 -1.351018 37 1 0 -0.405893 -3.487009 -0.598158 38 1 0 -1.070722 1.234118 -1.324241 39 1 0 -2.811779 0.076219 -2.524961 40 1 0 -5.990526 -1.474887 0.939508 41 1 0 -5.206308 -0.308837 -3.125067 42 1 0 -3.531841 2.300681 2.300475 43 1 0 3.088678 -1.342022 3.205098 44 1 0 -2.675658 4.520188 -1.121906 45 1 0 5.107853 -0.929919 2.286100 46 1 0 3.107052 -0.116879 -1.430094 47 1 0 7.243491 -0.235154 1.300889 48 1 0 5.263316 0.580019 -2.435968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441273 0.000000 3 F 8.755681 4.678871 0.000000 4 O 4.611545 4.273558 6.297585 0.000000 5 N 5.079117 3.633282 6.202085 2.932889 0.000000 6 N 2.562457 5.337564 8.720793 3.128323 4.811112 7 N 5.933448 4.754305 6.547553 2.771947 1.351439 8 N 7.159648 5.002453 6.405726 4.787013 2.189829 9 N 9.351671 12.859596 15.799394 9.556663 11.097849 10 C 3.863206 2.898583 5.674090 1.406075 2.478946 11 C 2.833590 3.090730 6.369388 2.393140 3.841084 12 C 3.675593 2.969586 6.386572 2.407889 1.449881 13 C 5.019910 2.372161 4.139070 2.420165 2.919409 14 C 3.915180 4.081625 6.379148 2.823569 5.029381 15 C 1.749959 4.147635 7.840029 3.023053 4.307199 16 C 5.232838 1.352059 3.591961 3.738514 3.484606 17 C 6.260914 3.616185 3.612943 2.746990 3.660848 18 C 2.537815 6.262657 9.979703 4.399578 5.661638 19 C 6.539953 2.333899 2.345315 4.868729 4.524420 20 C 7.407080 4.111179 2.355569 4.136327 4.662203 21 C 5.962578 3.844513 6.115491 4.206418 1.342024 22 C 1.712058 6.012858 10.155922 5.140216 5.876006 23 C 7.500336 3.590251 1.341062 4.994406 5.001874 24 C 3.978816 7.642591 11.139432 5.197885 6.617785 25 C 7.075730 5.395216 6.625105 4.017492 2.090340 26 C 4.702287 8.729119 12.442336 6.563249 7.740888 27 C 4.976197 8.075406 11.084999 4.923813 6.705600 28 C 6.077207 10.006007 13.548181 7.487983 8.761596 29 C 6.293659 9.439062 12.307276 6.095050 7.858116 30 C 6.766135 10.330263 13.491925 7.291078 8.818442 31 C 8.190619 11.720902 14.751997 8.516757 10.056022 32 H 2.767937 2.331327 6.076977 3.305237 4.107214 33 H 3.273134 3.895575 7.443673 2.597137 2.073033 34 H 3.420560 2.313461 6.347652 3.356166 2.059645 35 H 4.383933 4.943934 6.932077 2.538604 5.199006 36 H 4.783752 3.887724 5.441981 3.111984 5.176251 37 H 3.819224 4.585726 7.063553 3.852417 5.940614 38 H 5.210185 4.606224 6.388933 0.977374 2.437043 39 H 6.470532 4.494354 4.497667 2.325249 3.852576 40 H 6.942008 2.570340 2.609889 5.841518 5.229063 41 H 8.362353 5.195120 2.599193 4.755721 5.455134 42 H 5.870225 3.477204 6.145834 4.882837 2.131587 43 H 2.446731 6.823315 11.115522 6.184538 6.699917 44 H 8.008675 6.395776 7.120510 4.610721 3.131618 45 H 4.432790 8.699016 12.677029 7.056059 7.980369 46 H 4.908311 7.460715 10.165265 4.001594 6.057616 47 H 6.775553 10.860761 14.539685 8.524818 9.663638 48 H 7.117461 9.919432 12.429326 6.253451 8.168762 6 7 8 9 10 6 N 0.000000 7 N 5.088080 0.000000 8 N 6.960505 2.254227 0.000000 9 N 7.613276 10.702451 12.685185 0.000000 10 C 3.234681 2.973888 4.502463 10.392993 0.000000 11 C 2.496987 4.451738 5.945301 10.053525 1.562154 12 C 3.587659 2.429100 3.609153 10.444534 1.547260 13 C 4.675013 3.423646 4.418826 11.835535 1.535118 14 C 3.026021 5.383357 7.031223 10.103689 2.554046 15 C 1.299115 4.887171 6.495643 8.873156 2.558771 16 C 5.524961 4.316362 4.704792 12.935179 2.577735 17 C 5.502665 3.702844 4.735464 12.229591 2.548800 18 C 1.377535 5.990731 7.755193 6.865245 4.444592 19 C 6.855176 5.238938 5.258440 14.231727 3.867923 20 C 6.837837 4.732376 5.283320 13.582791 3.844905 21 C 6.057253 2.198912 1.324531 12.280297 3.607781 22 C 2.315360 6.473837 7.943297 7.773341 4.817588 23 C 7.398503 5.387214 5.506441 14.503237 4.333029 24 C 2.454620 6.708814 8.602831 5.395280 5.556030 25 C 6.396876 1.323680 1.353571 11.733897 4.127632 26 C 3.744257 7.883527 9.664871 4.833067 6.842394 27 C 2.832437 6.523669 8.597592 4.833533 5.621996 28 C 4.879350 8.745322 10.592269 3.511127 7.943400 29 C 4.217572 7.536823 9.624268 3.511261 6.915174 30 C 5.073625 8.594597 10.578075 2.591962 7.980032 31 C 6.468200 9.727456 11.715381 1.163432 9.298014 32 H 3.329428 4.965907 6.102879 10.940784 2.143372 33 H 2.968545 2.735459 4.159339 9.471527 2.160979 34 H 4.073559 3.303582 3.919801 11.130403 2.194393 35 H 2.799135 5.293398 7.179834 9.323623 2.834042 36 H 4.064311 5.510244 6.988653 11.070506 2.768681 37 H 3.257486 6.386977 7.989579 10.142654 3.502445 38 H 3.791917 1.917205 4.052680 9.734429 1.934075 39 H 5.276993 3.545609 4.963651 11.529794 2.710683 40 H 7.586469 6.076838 5.816748 15.070324 4.730600 41 H 7.579335 5.305919 5.867186 13.992191 4.714333 42 H 6.410999 3.228084 2.153264 12.887104 4.018376 43 H 3.359397 7.332863 8.683721 7.744016 5.836568 44 H 7.097955 2.103198 2.150549 11.891921 4.960959 45 H 4.107337 8.288487 9.912385 5.634053 7.131422 46 H 2.453052 5.787843 7.945109 5.652357 4.844156 47 H 5.845376 9.691099 11.460688 3.494365 8.920835 48 H 4.846806 7.680495 9.828523 3.494681 7.243978 11 12 13 14 15 11 C 0.000000 12 C 2.546270 0.000000 13 C 2.526975 2.530238 0.000000 14 C 1.531183 3.906272 3.070106 0.000000 15 C 1.505929 2.911122 3.876408 2.488011 0.000000 16 C 3.157939 3.105454 1.395994 3.814549 4.491761 17 C 3.574385 3.638839 1.397109 3.633802 4.922288 18 C 3.675937 4.458668 5.914861 4.279635 2.220863 19 C 4.438903 4.407737 2.451910 4.833773 5.830114 20 C 4.748769 4.805282 2.442830 4.686316 6.175428 21 C 4.910733 2.534007 3.636795 6.130186 5.439514 22 C 3.914475 4.588951 6.198775 4.756716 2.438917 23 C 5.073877 5.089558 2.798019 5.177233 6.532428 24 C 4.942415 5.582880 7.053073 5.333425 3.584923 25 C 5.644617 3.479143 4.239692 6.575614 6.147426 26 C 6.171895 6.717744 8.347277 6.608465 4.730810 27 C 5.225470 5.840472 7.070898 5.380928 4.124565 28 C 7.364468 7.848164 9.452664 7.684725 5.978891 29 C 6.588106 7.108851 8.341749 6.653394 5.510070 30 C 7.548510 8.024123 9.455576 7.709209 6.309823 31 C 8.922988 9.346749 10.755165 9.015408 7.720216 32 H 1.094116 2.814313 2.635085 2.149608 2.107574 33 H 2.795730 1.092970 3.467060 4.150397 2.577888 34 H 2.768009 1.089799 2.828965 4.236589 3.134524 35 H 2.167543 4.191365 3.541978 1.090984 2.748070 36 H 2.172239 4.239880 2.695786 1.092956 3.442999 37 H 2.164099 4.702981 4.011397 1.093105 2.718716 38 H 3.223228 2.411033 2.732058 3.787856 3.751759 39 H 3.766471 3.871397 2.131171 3.653094 4.950838 40 H 5.148030 5.092936 3.427769 5.607161 6.469516 41 H 5.633273 5.711978 3.427849 5.395550 7.033334 42 H 5.104297 2.873455 3.947138 6.409732 5.626671 43 H 4.948571 5.466325 7.200432 5.797026 3.498883 44 H 6.490804 4.462175 5.036745 7.289817 6.982508 45 H 6.357559 6.889479 8.613157 6.914756 4.860788 46 H 4.574579 5.245194 6.227619 4.622062 3.718409 47 H 8.303093 8.748155 10.435485 8.659174 6.874918 48 H 7.051918 7.543277 8.592403 6.983012 6.140995 16 17 18 19 20 16 C 0.000000 17 C 2.371935 0.000000 18 C 6.648864 6.825025 0.000000 19 C 1.385323 2.783658 8.007695 0.000000 20 C 2.759448 1.391800 8.159808 2.425684 0.000000 21 C 3.784301 4.312754 6.828954 4.547056 5.002101 22 C 6.665306 7.301636 1.373759 8.018064 8.568000 23 C 2.368760 2.386235 8.655128 1.387151 1.386290 24 C 7.924919 7.807056 1.470188 9.275445 9.175302 25 C 4.912194 4.343463 7.251776 5.585490 5.078134 26 C 9.136704 9.164882 2.510823 10.501787 10.530045 27 C 8.128471 7.591539 2.482680 9.428821 8.961966 28 C 10.333917 10.160967 3.780243 11.691299 11.538802 29 C 9.450311 8.761079 3.762579 10.733488 10.120910 30 C 10.480245 9.985709 4.273313 11.802320 11.358870 31 C 11.826038 11.203852 5.701823 13.133590 12.567147 32 H 2.738489 3.859119 4.307720 3.970351 4.826717 33 H 4.140008 4.493013 3.634008 5.472008 5.749665 34 H 2.893229 4.122453 4.801228 4.169532 5.117071 35 H 4.550056 3.844487 4.096833 5.567641 4.992167 36 H 3.346888 3.008946 5.346693 4.128332 3.847614 37 H 4.527739 4.635952 4.295384 5.489292 5.578750 38 H 4.022041 2.898734 4.939250 5.076603 4.219366 39 H 3.352831 1.084093 6.618278 3.867693 2.148119 40 H 2.152987 3.867050 8.658578 1.083448 3.411906 41 H 3.843538 2.165806 8.928102 3.401723 1.084167 42 H 3.719124 4.807884 7.103842 4.410818 5.377323 43 H 7.584041 8.341054 2.220367 8.926142 9.594221 44 H 5.797975 4.892943 7.954109 6.367785 5.534123 45 H 9.258262 9.554974 2.744670 10.626288 10.894765 46 H 7.368101 6.633900 2.670863 8.623096 7.992268 47 H 11.263993 11.190093 4.655446 12.630366 12.566850 48 H 9.790992 8.844654 4.630082 11.019184 10.170861 21 22 23 24 25 21 C 0.000000 22 C 6.879529 0.000000 23 C 5.082184 8.856405 0.000000 24 C 7.821745 2.538303 9.810350 0.000000 25 C 2.091105 7.665554 5.633843 7.944769 0.000000 26 C 8.870165 3.026426 11.111920 1.403719 9.068066 27 C 7.981469 3.776443 9.772159 1.403250 7.748824 28 C 9.907354 4.409740 12.217682 2.425810 9.892212 29 C 9.117235 4.958352 11.007367 2.426681 8.693353 30 C 10.024034 5.218030 12.175782 2.803318 9.725868 31 C 11.249689 6.622832 13.446587 4.231848 10.801886 32 H 4.950718 4.211958 4.844869 5.688473 6.038014 33 H 3.197310 3.827573 6.132389 4.663610 3.871606 34 H 2.646703 4.619177 5.108436 6.066218 4.137794 35 H 6.411907 4.869940 5.725564 4.900781 6.528473 36 H 6.155224 5.780668 4.314381 6.398118 6.583098 37 H 7.010610 4.632032 5.931729 5.355829 7.593583 38 H 3.677768 5.672680 5.123219 5.633341 3.138919 39 H 4.691320 7.285597 3.372846 7.431237 4.278510 40 H 5.060993 8.518403 2.162740 9.990091 6.336350 41 H 5.784073 9.440104 2.145574 9.847247 5.541492 42 H 1.081134 6.947985 5.181845 8.211499 3.150717 43 H 7.614907 1.080684 9.827958 2.948005 8.471015 44 H 3.136883 8.482988 6.223517 8.505995 1.081497 45 H 9.026083 2.729830 11.354736 2.165363 9.451346 46 H 7.374173 4.042094 8.868274 2.147431 7.033375 47 H 10.761941 5.069077 13.207355 3.408739 10.807994 48 H 9.440723 5.900166 11.161062 3.409953 8.789654 26 27 28 29 30 26 C 0.000000 27 C 2.415095 0.000000 28 C 1.384987 2.789321 0.000000 29 C 2.790451 1.385838 2.428101 0.000000 30 C 2.412506 2.411672 1.403312 1.402152 0.000000 31 C 3.718084 3.718202 2.452811 2.452659 1.428530 32 H 6.807487 6.144391 8.076236 7.523635 8.394629 33 H 5.743506 4.977205 6.847631 6.216713 7.056492 34 H 7.094148 6.527112 8.314920 7.835326 8.647640 35 H 6.237099 4.693159 7.178864 5.880246 7.030621 36 H 7.690463 6.370200 8.751263 7.611254 8.721651 37 H 6.512733 5.552247 7.611450 6.803749 7.743199 38 H 6.958262 5.291726 7.815536 6.369686 7.563601 39 H 8.818785 7.036465 9.707097 8.113660 9.398039 40 H 11.157507 10.251879 12.395871 11.583925 12.596734 41 H 11.227425 9.503252 12.163325 10.584366 11.875507 42 H 9.190767 8.532495 10.307971 9.723736 10.555567 43 H 2.919086 4.321915 4.254586 5.321991 5.298479 44 H 9.628518 8.159497 10.340756 8.982389 10.048213 45 H 1.084848 3.405030 2.130375 3.875194 3.388893 46 H 3.393894 1.084080 3.873333 2.146855 3.397733 47 H 2.146627 3.874045 1.084733 3.410855 2.160009 48 H 3.875322 2.148259 3.411015 1.084878 2.158827 31 32 33 34 35 31 C 0.000000 32 H 9.794948 0.000000 33 H 8.374453 3.250899 0.000000 34 H 10.009154 2.605490 1.778809 0.000000 35 H 8.272588 3.059469 4.267347 4.749606 0.000000 36 H 10.001362 2.496776 4.717082 4.526464 1.776062 37 H 9.052515 2.473842 4.854862 4.877244 1.774146 38 H 8.731686 4.034372 2.602397 3.461314 3.493489 39 H 10.547493 4.319555 4.530868 4.581655 3.544535 40 H 13.954724 4.494829 6.149688 4.650874 6.436790 41 H 13.020875 5.806614 6.602720 6.116620 5.553942 42 H 11.827184 4.915828 3.578831 2.546523 6.847902 43 H 6.632555 5.144504 4.666961 5.400248 5.926554 44 H 11.027219 6.968798 4.766857 5.190006 7.122787 45 H 4.581197 6.838218 5.932491 7.104670 6.703500 46 H 4.596574 5.579709 4.502560 6.028417 3.833421 47 H 2.676150 8.952699 7.728936 9.149562 8.199037 48 H 2.676014 8.053744 6.715698 8.364265 6.095354 36 37 38 39 40 36 H 0.000000 37 H 1.772109 0.000000 38 H 3.990951 4.822680 0.000000 39 H 3.171300 4.711418 2.411170 0.000000 40 H 4.929438 6.131980 6.055389 4.951050 0.000000 41 H 4.520257 6.287291 4.767259 2.498432 4.300632 42 H 6.422244 7.188253 4.509238 5.362047 4.706620 43 H 6.815818 5.592651 6.667234 8.346279 9.358551 44 H 7.266912 8.339146 3.662652 4.662183 7.153929 45 H 8.001130 6.727485 7.476122 9.320901 11.193047 46 H 5.539586 4.938692 4.392060 6.022340 9.498690 47 H 9.736961 8.526079 8.841730 10.763017 13.296869 48 H 7.857023 7.215136 6.464040 8.091286 11.927507 41 42 43 44 45 41 H 0.000000 42 H 6.248994 0.000000 43 H 10.485477 7.610447 0.000000 44 H 5.808298 4.167967 9.290642 0.000000 45 H 11.663978 9.223952 2.256425 10.094613 0.000000 46 H 8.486561 7.989783 4.794405 7.418699 4.298179 47 H 13.213327 11.114738 4.702514 11.263779 2.452405 48 H 10.529860 10.136536 6.343888 8.959855 4.960041 46 47 48 46 H 0.000000 47 H 4.958063 0.000000 48 H 2.479299 4.306936 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739108 0.0623948 0.0594853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4931979835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000017 -0.000098 -0.000026 Rot= 1.000000 -0.000039 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3538 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1447 725. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.20976899 A.U. after 7 cycles NFock= 7 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 0.000000120 -0.000004082 -0.000029092 2 9 0.000000585 -0.000006253 -0.000004094 3 9 -0.000030782 -0.000000843 -0.000006758 4 8 -0.000011710 0.000007457 -0.000001110 5 7 -0.000014295 0.000063967 0.000044230 6 7 -0.000000175 0.000009674 0.000016686 7 7 0.000004110 -0.000005562 -0.000016330 8 7 -0.000001161 -0.000006560 -0.000006135 9 7 -0.000024828 0.000002005 0.000016378 10 6 -0.000000097 -0.000041477 0.000022216 11 6 0.000000738 0.000036760 -0.000016643 12 6 -0.000004331 -0.000011772 -0.000034276 13 6 -0.000000179 0.000006294 -0.000021466 14 6 -0.000003044 0.000007652 0.000008613 15 6 0.000001204 -0.000008594 0.000008269 16 6 0.000024127 -0.000005067 0.000016499 17 6 0.000014478 0.000005574 0.000014852 18 6 0.000012790 0.000005837 -0.000007284 19 6 -0.000042712 0.000000612 -0.000033261 20 6 -0.000018616 -0.000002198 -0.000001847 21 6 0.000010223 -0.000032554 -0.000013246 22 6 -0.000003487 -0.000008504 0.000000252 23 6 0.000050877 0.000002944 0.000030414 24 6 -0.000005632 -0.000008974 -0.000013510 25 6 0.000013504 -0.000007450 0.000017819 26 6 -0.000007047 0.000011334 -0.000022234 27 6 -0.000002837 -0.000018659 0.000033864 28 6 -0.000017840 0.000001829 -0.000024538 29 6 0.000014288 0.000003746 0.000007932 30 6 -0.000006190 0.000001570 0.000019334 31 6 0.000042665 0.000001614 -0.000037453 32 1 -0.000000290 -0.000013180 0.000006555 33 1 0.000001699 0.000003322 -0.000000852 34 1 0.000003831 -0.000004572 0.000008634 35 1 -0.000003923 0.000001087 -0.000000093 36 1 -0.000008324 -0.000000947 -0.000008948 37 1 0.000003955 -0.000005020 -0.000007901 38 1 0.000005969 0.000006737 0.000006407 39 1 -0.000001381 0.000004554 0.000000496 40 1 0.000007560 -0.000000489 0.000002162 41 1 0.000003782 0.000004465 0.000005783 42 1 -0.000002563 0.000002521 0.000013572 43 1 -0.000001197 -0.000006867 -0.000003500 44 1 -0.000002917 0.000004013 0.000008679 45 1 0.000002216 -0.000001793 0.000008697 46 1 -0.000005124 0.000003806 -0.000006418 47 1 0.000001085 -0.000001025 -0.000002570 48 1 0.000000875 0.000003067 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063967 RMS 0.000015613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031303 RMS 0.000007799 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.25D-07 DEPred=-1.26D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.15D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00112 0.00332 0.00399 0.00494 0.00711 Eigenvalues --- 0.00795 0.00987 0.01277 0.01491 0.01678 Eigenvalues --- 0.01720 0.01759 0.01797 0.02002 0.02050 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02167 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02275 Eigenvalues --- 0.02395 0.02498 0.02502 0.02642 0.02921 Eigenvalues --- 0.03849 0.04107 0.04813 0.04956 0.05225 Eigenvalues --- 0.05494 0.05598 0.05671 0.05712 0.05951 Eigenvalues --- 0.06632 0.07810 0.08371 0.09364 0.12800 Eigenvalues --- 0.14866 0.15887 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16034 0.16092 0.16137 0.16179 0.17101 Eigenvalues --- 0.17365 0.18903 0.19344 0.21988 0.22294 Eigenvalues --- 0.22665 0.23046 0.23492 0.23834 0.24108 Eigenvalues --- 0.24455 0.24684 0.24715 0.24955 0.24989 Eigenvalues --- 0.25005 0.25180 0.25584 0.25862 0.26010 Eigenvalues --- 0.27203 0.27632 0.29085 0.29814 0.30571 Eigenvalues --- 0.31603 0.31913 0.32950 0.33368 0.34431 Eigenvalues --- 0.34463 0.34498 0.34580 0.34792 0.35086 Eigenvalues --- 0.35398 0.35400 0.35463 0.35475 0.35511 Eigenvalues --- 0.35564 0.35617 0.35810 0.35882 0.36004 Eigenvalues --- 0.36336 0.40161 0.41435 0.41629 0.42306 Eigenvalues --- 0.42833 0.43480 0.44705 0.45456 0.46242 Eigenvalues --- 0.46615 0.46818 0.47275 0.47506 0.47561 Eigenvalues --- 0.47794 0.48339 0.48753 0.50628 0.52106 Eigenvalues --- 0.52995 0.53705 0.55808 0.57846 0.61409 Eigenvalues --- 0.63416 0.66099 1.27318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.32632183D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87895 -0.30859 -0.53936 -0.17345 0.10346 RFO-DIIS coefs: 0.04789 -0.00890 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00165004 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00002 0.00038 -0.00022 0.00016 3.30710 R2 3.23532 -0.00000 -0.00010 0.00004 -0.00006 3.23526 R3 2.55502 -0.00000 0.00008 -0.00004 0.00004 2.55506 R4 2.53424 0.00003 -0.00011 0.00008 -0.00002 2.53422 R5 2.65710 -0.00000 -0.00017 0.00006 -0.00011 2.65699 R6 1.84697 0.00000 -0.00006 0.00005 -0.00002 1.84695 R7 2.55385 0.00001 -0.00009 0.00004 -0.00005 2.55380 R8 2.73988 0.00001 -0.00008 0.00008 0.00000 2.73988 R9 2.53606 -0.00003 0.00007 -0.00006 0.00001 2.53607 R10 2.45497 -0.00000 -0.00007 0.00002 -0.00005 2.45492 R11 2.60316 -0.00000 0.00011 -0.00005 0.00007 2.60323 R12 2.50139 -0.00001 -0.00001 -0.00001 -0.00002 2.50137 R13 2.50300 0.00000 0.00000 -0.00001 -0.00001 2.50299 R14 2.55788 -0.00000 0.00010 -0.00005 0.00005 2.55793 R15 2.19857 -0.00003 0.00005 -0.00004 0.00001 2.19858 R16 2.95204 -0.00002 0.00008 -0.00007 0.00001 2.95206 R17 2.92390 -0.00000 -0.00002 0.00001 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00002 -0.00000 2.90095 R19 2.89352 -0.00000 -0.00004 0.00002 -0.00002 2.89349 R20 2.84579 -0.00000 -0.00005 0.00002 -0.00003 2.84576 R21 2.06758 0.00001 -0.00002 0.00002 -0.00000 2.06758 R22 2.06541 0.00000 -0.00001 0.00001 0.00000 2.06542 R23 2.05942 0.00001 -0.00004 0.00003 -0.00001 2.05941 R24 2.63805 0.00000 -0.00014 0.00008 -0.00006 2.63799 R25 2.64015 -0.00002 0.00012 -0.00007 0.00005 2.64020 R26 2.06166 -0.00000 0.00003 -0.00002 0.00001 2.06167 R27 2.06539 0.00001 -0.00002 0.00003 0.00001 2.06540 R28 2.06567 0.00001 -0.00000 0.00001 0.00001 2.06568 R29 2.61788 0.00002 0.00001 0.00003 0.00004 2.61792 R30 2.63012 0.00001 -0.00009 0.00005 -0.00004 2.63008 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59603 0.00000 -0.00004 0.00002 -0.00002 2.59601 R33 2.77825 -0.00001 -0.00003 0.00000 -0.00003 2.77823 R34 2.62133 -0.00003 0.00000 -0.00004 -0.00004 2.62130 R35 2.04742 -0.00000 0.00000 -0.00001 -0.00000 2.04742 R36 2.61971 -0.00000 0.00010 -0.00005 0.00005 2.61975 R37 2.04878 -0.00001 0.00001 -0.00002 -0.00000 2.04878 R38 2.04305 0.00001 -0.00002 0.00002 0.00000 2.04305 R39 2.04220 -0.00000 -0.00001 -0.00000 -0.00001 2.04219 R40 2.65264 -0.00001 0.00003 -0.00003 0.00000 2.65265 R41 2.65176 -0.00003 0.00002 -0.00004 -0.00001 2.65174 R42 2.04373 0.00000 -0.00001 0.00000 -0.00001 2.04373 R43 2.61725 0.00000 0.00006 -0.00003 0.00003 2.61727 R44 2.05007 0.00001 -0.00005 0.00005 -0.00000 2.05006 R45 2.61885 0.00001 -0.00002 0.00002 0.00000 2.61886 R46 2.04861 0.00001 -0.00001 0.00001 0.00001 2.04862 R47 2.65187 -0.00002 -0.00000 -0.00002 -0.00003 2.65185 R48 2.04985 0.00000 -0.00003 0.00001 -0.00001 2.04984 R49 2.64968 -0.00001 0.00004 -0.00003 0.00000 2.64968 R50 2.05012 -0.00000 -0.00003 0.00001 -0.00001 2.05011 R51 2.69953 0.00002 -0.00006 0.00007 0.00000 2.69954 A1 1.56326 0.00001 -0.00010 0.00006 -0.00004 1.56322 A2 1.86931 0.00000 0.00011 -0.00007 0.00004 1.86935 A3 2.09810 -0.00003 0.00004 -0.00008 -0.00004 2.09806 A4 1.91025 0.00002 -0.00004 0.00007 0.00003 1.91028 A5 2.27450 0.00001 0.00002 -0.00001 0.00001 2.27451 A6 1.95662 0.00001 0.00002 0.00002 0.00004 1.95666 A7 1.79373 -0.00001 0.00005 -0.00008 -0.00003 1.79370 A8 1.79185 0.00000 -0.00008 0.00003 -0.00005 1.79180 A9 1.87354 0.00001 0.00014 -0.00010 0.00003 1.87358 A10 1.90491 -0.00002 0.00021 -0.00020 0.00001 1.90492 A11 1.93149 0.00000 -0.00004 0.00003 -0.00002 1.93147 A12 1.91894 0.00001 -0.00022 0.00020 -0.00002 1.91892 A13 1.90841 -0.00001 -0.00009 0.00006 -0.00003 1.90839 A14 1.92586 0.00001 0.00000 0.00001 0.00002 1.92588 A15 1.94268 -0.00001 0.00010 -0.00008 0.00002 1.94269 A16 1.97240 0.00000 -0.00004 0.00007 0.00002 1.97243 A17 1.85444 0.00001 -0.00020 0.00016 -0.00004 1.85440 A18 1.91999 0.00001 -0.00016 0.00012 -0.00004 1.91995 A19 1.89874 -0.00000 0.00010 -0.00011 -0.00000 1.89873 A20 1.87179 -0.00001 0.00022 -0.00018 0.00004 1.87183 A21 1.94715 -0.00000 -0.00012 0.00011 -0.00001 1.94714 A22 1.89205 -0.00001 0.00001 -0.00006 -0.00005 1.89199 A23 1.87691 0.00001 0.00010 -0.00004 0.00006 1.87696 A24 1.89619 0.00000 0.00002 0.00001 0.00003 1.89622 A25 1.94531 -0.00000 -0.00001 -0.00001 -0.00003 1.94528 A26 1.90522 -0.00000 0.00001 -0.00001 -0.00001 1.90522 A27 2.14814 -0.00000 0.00020 -0.00009 0.00011 2.14825 A28 2.10605 0.00000 -0.00011 0.00005 -0.00006 2.10599 A29 2.02898 0.00000 -0.00009 0.00004 -0.00005 2.02893 A30 1.92649 -0.00000 0.00004 -0.00003 0.00002 1.92651 A31 1.93095 0.00000 0.00003 -0.00000 0.00003 1.93097 A32 1.91955 0.00001 -0.00006 0.00006 0.00000 1.91955 A33 1.89939 -0.00000 0.00002 -0.00003 -0.00001 1.89938 A34 1.89619 -0.00000 -0.00003 -0.00000 -0.00003 1.89616 A35 1.89049 -0.00000 -0.00001 -0.00000 -0.00001 1.89048 A36 1.98169 -0.00000 -0.00002 -0.00001 -0.00003 1.98166 A37 2.10842 -0.00001 -0.00002 -0.00002 -0.00005 2.10837 A38 2.19267 0.00002 0.00004 0.00003 0.00007 2.19275 A39 2.08306 0.00000 -0.00003 0.00003 0.00000 2.08306 A40 2.04180 0.00000 -0.00008 0.00003 -0.00006 2.04175 A41 2.15832 -0.00001 0.00011 -0.00006 0.00005 2.15838 A42 2.13463 -0.00000 0.00003 -0.00001 0.00001 2.13464 A43 2.05672 0.00000 -0.00002 0.00002 0.00000 2.05673 A44 2.09180 0.00000 -0.00001 -0.00000 -0.00001 2.09179 A45 2.00030 -0.00001 -0.00006 -0.00000 -0.00006 2.00024 A46 2.07762 -0.00001 -0.00002 -0.00000 -0.00002 2.07760 A47 2.20526 0.00001 0.00008 0.00000 0.00008 2.20534 A48 2.04873 -0.00000 0.00000 -0.00001 -0.00000 2.04873 A49 2.11041 -0.00001 0.00002 -0.00004 -0.00002 2.11040 A50 2.12404 0.00001 -0.00002 0.00004 0.00002 2.12406 A51 2.06642 0.00000 0.00004 -0.00002 0.00003 2.06645 A52 2.12110 -0.00000 0.00002 -0.00002 -0.00000 2.12110 A53 2.09566 0.00000 -0.00007 0.00004 -0.00003 2.09564 A54 1.92706 -0.00001 0.00006 -0.00005 0.00000 1.92707 A55 2.14402 0.00001 -0.00017 0.00012 -0.00005 2.14397 A56 2.21208 -0.00000 0.00011 -0.00007 0.00005 2.21213 A57 1.92288 -0.00000 0.00015 -0.00007 0.00008 1.92296 A58 2.10607 -0.00000 -0.00016 0.00006 -0.00010 2.10597 A59 2.25423 0.00000 0.00001 0.00001 0.00002 2.25425 A60 2.06901 -0.00000 0.00008 -0.00004 0.00004 2.06905 A61 2.08490 -0.00000 0.00000 -0.00001 -0.00001 2.08490 A62 2.12927 0.00001 -0.00009 0.00005 -0.00004 2.12923 A63 2.12506 0.00001 0.00005 0.00001 0.00006 2.12512 A64 2.08605 -0.00000 -0.00004 0.00002 -0.00002 2.08602 A65 2.07208 -0.00001 -0.00001 -0.00003 -0.00004 2.07204 A66 2.00186 0.00000 0.00001 0.00004 0.00004 2.00190 A67 2.12292 0.00000 0.00001 -0.00001 -0.00000 2.12291 A68 2.15841 -0.00001 -0.00002 -0.00003 -0.00004 2.15836 A69 2.10985 0.00000 -0.00000 0.00001 0.00001 2.10986 A70 2.10148 0.00000 0.00007 -0.00001 0.00006 2.10154 A71 2.07184 -0.00000 -0.00007 -0.00000 -0.00007 2.07177 A72 2.11064 0.00001 0.00004 0.00000 0.00004 2.11068 A73 2.07398 -0.00000 -0.00007 0.00004 -0.00004 2.07394 A74 2.09857 -0.00001 0.00003 -0.00004 -0.00001 2.09857 A75 2.09117 0.00001 -0.00004 0.00005 0.00001 2.09119 A76 2.09856 -0.00000 0.00001 -0.00003 -0.00001 2.09855 A77 2.09344 -0.00001 0.00003 -0.00003 0.00000 2.09345 A78 2.09037 0.00001 -0.00005 0.00004 -0.00001 2.09035 A79 2.09980 -0.00000 0.00004 -0.00003 0.00002 2.09982 A80 2.09302 -0.00001 0.00001 -0.00002 -0.00001 2.09301 A81 2.09226 -0.00002 0.00007 -0.00008 -0.00001 2.09225 A82 2.09486 0.00001 -0.00006 0.00006 -0.00000 2.09486 A83 2.09606 0.00000 -0.00000 0.00002 0.00001 2.09608 A84 3.14166 -0.00001 -0.00031 0.00028 -0.00003 3.14163 A85 3.14154 -0.00002 0.00016 -0.00048 -0.00033 3.14121 D1 0.00676 0.00000 -0.00007 0.00017 0.00009 0.00685 D2 3.11950 0.00000 -0.00010 0.00022 0.00012 3.11962 D3 -0.00426 -0.00000 0.00014 -0.00023 -0.00009 -0.00435 D4 3.13304 0.00000 0.00030 -0.00006 0.00024 3.13328 D5 -2.80633 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-3.02723 -0.00000 -0.00031 -0.00006 -0.00037 -3.02759 D42 -3.07494 -0.00001 -0.00018 -0.00019 -0.00038 -3.07531 D43 1.12347 0.00000 -0.00013 -0.00020 -0.00033 1.12314 D44 -0.97650 0.00000 -0.00015 -0.00018 -0.00033 -0.97683 D45 -0.96851 -0.00001 -0.00043 0.00002 -0.00041 -0.96892 D46 -3.05329 0.00000 -0.00038 0.00002 -0.00036 -3.05365 D47 1.12993 0.00000 -0.00040 0.00003 -0.00036 1.12957 D48 -3.09887 -0.00000 -0.00017 -0.00035 -0.00052 -3.09939 D49 0.04805 0.00000 0.00000 -0.00048 -0.00047 0.04758 D50 1.12408 -0.00000 -0.00026 -0.00028 -0.00053 1.12354 D51 -2.01218 -0.00000 -0.00009 -0.00040 -0.00049 -2.01267 D52 -0.98864 -0.00002 0.00007 -0.00057 -0.00050 -0.98914 D53 2.15829 -0.00001 0.00024 -0.00070 -0.00046 2.15783 D54 1.12765 -0.00000 -0.00025 0.00003 -0.00022 1.12743 D55 -0.97572 0.00000 -0.00033 0.00008 -0.00024 -0.97596 D56 -3.06350 -0.00000 -0.00030 0.00005 -0.00025 -3.06375 D57 -1.07240 -0.00000 -0.00015 -0.00009 -0.00024 -1.07263 D58 3.10741 -0.00000 -0.00022 -0.00003 -0.00025 3.10716 D59 1.01963 -0.00000 -0.00019 -0.00007 -0.00026 1.01937 D60 -3.11798 0.00000 -0.00038 0.00011 -0.00026 -3.11825 D61 1.06183 0.00000 -0.00045 0.00017 -0.00028 1.06155 D62 -1.02595 0.00000 -0.00042 0.00013 -0.00029 -1.02624 D63 1.93043 0.00001 0.00022 0.00013 0.00036 1.93078 D64 -1.24372 0.00001 0.00019 0.00019 0.00039 -1.24333 D65 -2.16964 0.00000 0.00020 0.00017 0.00037 -2.16927 D66 0.93940 0.00000 0.00017 0.00023 0.00040 0.93980 D67 -0.10735 -0.00000 0.00036 0.00001 0.00037 -0.10698 D68 3.00170 -0.00000 0.00033 0.00007 0.00040 3.00209 D69 -0.00098 -0.00000 0.00003 -0.00002 0.00002 -0.00096 D70 -3.14144 -0.00000 0.00014 -0.00013 0.00001 -3.14143 D71 3.13550 -0.00000 -0.00013 0.00010 -0.00003 3.13547 D72 -0.00496 -0.00000 -0.00002 -0.00001 -0.00003 -0.00499 D73 3.14089 -0.00000 -0.00011 0.00008 -0.00002 3.14087 D74 0.00762 -0.00000 -0.00016 0.00011 -0.00005 0.00757 D75 0.00428 0.00000 0.00005 -0.00003 0.00002 0.00430 D76 -3.12899 0.00000 -0.00000 -0.00001 -0.00001 -3.12899 D77 -3.13837 0.00000 0.00010 -0.00008 0.00002 -3.13835 D78 0.00321 0.00000 0.00012 -0.00009 0.00003 0.00324 D79 0.00212 0.00000 -0.00001 0.00003 0.00002 0.00215 D80 -3.13949 0.00000 0.00001 0.00002 0.00003 -3.13946 D81 -0.00088 0.00000 -0.00005 0.00005 -0.00000 -0.00088 D82 -3.14095 -0.00000 0.00000 -0.00001 -0.00000 -3.14096 D83 3.13222 0.00000 0.00000 0.00002 0.00002 3.13225 D84 -0.00785 0.00000 0.00006 -0.00003 0.00002 -0.00783 D85 0.00125 0.00000 -0.00018 0.00026 0.00008 0.00133 D86 -3.13558 -0.00000 -0.00036 0.00007 -0.00029 -3.13587 D87 3.13919 0.00000 0.00003 0.00015 0.00019 3.13937 D88 0.00237 -0.00000 -0.00015 -0.00004 -0.00018 0.00218 D89 -3.05224 -0.00001 -0.00255 -0.00031 -0.00286 -3.05510 D90 0.08969 -0.00001 -0.00265 -0.00018 -0.00283 0.08686 D91 0.09315 -0.00001 -0.00277 -0.00020 -0.00297 0.09018 D92 -3.04811 -0.00001 -0.00288 -0.00007 -0.00294 -3.05105 D93 -3.14150 0.00000 -0.00005 0.00005 0.00000 -3.14149 D94 0.00164 0.00000 0.00001 -0.00001 -0.00000 0.00164 D95 0.00011 0.00000 -0.00006 0.00006 -0.00001 0.00011 D96 -3.13993 0.00000 -0.00001 -0.00001 -0.00001 -3.13994 D97 3.14092 -0.00000 0.00008 -0.00009 -0.00001 3.14091 D98 -0.00224 -0.00000 0.00002 -0.00003 -0.00000 -0.00224 D99 -0.00217 -0.00000 0.00002 -0.00004 -0.00001 -0.00218 D100 3.13786 0.00000 -0.00003 0.00003 -0.00000 3.13786 D101 -3.13700 -0.00000 -0.00024 0.00008 -0.00015 -3.13715 D102 0.01125 -0.00000 -0.00045 0.00008 -0.00037 0.01088 D103 0.00427 -0.00000 -0.00013 -0.00005 -0.00018 0.00409 D104 -3.13067 -0.00000 -0.00035 -0.00005 -0.00040 -3.13107 D105 3.13793 -0.00000 0.00020 -0.00008 0.00012 3.13804 D106 -0.00177 -0.00000 0.00017 -0.00008 0.00009 -0.00167 D107 -0.00334 0.00000 0.00010 0.00005 0.00014 -0.00320 D108 3.14015 0.00000 0.00007 0.00005 0.00012 3.14027 D109 -0.00227 0.00000 0.00007 0.00002 0.00009 -0.00218 D110 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D111 3.13278 0.00000 0.00028 0.00002 0.00030 3.13308 D112 -0.00557 0.00000 0.00020 -0.00000 0.00020 -0.00537 D113 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D114 -3.13990 -0.00000 -0.00005 -0.00001 -0.00005 -3.13995 D115 3.14010 0.00000 0.00003 -0.00002 0.00001 3.14012 D116 -0.00023 -0.00000 -0.00002 -0.00001 -0.00003 -0.00026 D117 -0.00071 0.00000 0.00003 0.00002 0.00005 -0.00067 D118 -3.14106 0.00000 0.00001 -0.00001 0.00000 -3.14106 D119 3.13765 0.00000 0.00011 0.00004 0.00014 3.13779 D120 -0.00270 0.00000 0.00008 0.00001 0.00010 -0.00260 D121 0.00162 -0.00000 -0.00006 -0.00002 -0.00008 0.00154 D122 -3.14121 -0.00000 -0.00004 0.00000 -0.00004 -3.14125 D123 -3.14122 -0.00000 -0.00002 -0.00003 -0.00004 -3.14127 D124 -0.00087 -0.00000 0.00001 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.010654 0.000006 NO RMS Displacement 0.001650 0.000004 NO Predicted change in Energy=-1.053327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752551 -1.704197 2.573596 2 9 0 -3.571643 -1.132030 1.736765 3 9 0 -7.008484 -1.121306 -1.438111 4 8 0 -0.871374 0.279609 -1.259839 5 7 0 -2.128917 2.044100 0.716384 6 7 0 1.549349 -1.019061 0.236493 7 7 0 -1.820677 2.738048 -0.401533 8 7 0 -3.478790 3.768374 0.725775 9 7 0 8.652873 0.946927 -1.670459 10 6 0 -1.560667 -0.212654 -0.137591 11 6 0 -0.887497 -1.562976 0.267152 12 6 0 -1.438004 0.806205 1.020376 13 6 0 -3.037355 -0.461769 -0.475114 14 6 0 -0.806796 -2.523123 -0.922844 15 6 0 0.477879 -1.380928 0.875743 16 6 0 -3.969591 -0.904996 0.464673 17 6 0 -3.516738 -0.255183 -1.771071 18 6 0 2.652234 -0.968001 1.060348 19 6 0 -5.304482 -1.133807 0.173330 20 6 0 -4.847973 -0.471067 -2.114948 21 6 0 -3.118166 2.670163 1.372496 22 6 0 2.405438 -1.308182 2.368229 23 6 0 -5.720903 -0.907311 -1.130289 24 6 0 3.947939 -0.565632 0.494079 25 6 0 -2.660462 3.760028 -0.352414 26 6 0 5.127155 -0.592195 1.255115 27 6 0 4.017022 -0.141919 -0.841879 28 6 0 6.337418 -0.204157 0.704736 29 6 0 5.222206 0.247788 -1.404206 30 6 0 6.392154 0.219720 -0.631893 31 6 0 7.638166 0.620320 -1.204324 32 1 0 -1.528416 -2.006515 1.034996 33 1 0 -0.380002 1.031113 1.177328 34 1 0 -1.860871 0.412369 1.944350 35 1 0 -0.153431 -2.115995 -1.695900 36 1 0 -1.798424 -2.690016 -1.351079 37 1 0 -0.405966 -3.487013 -0.598592 38 1 0 -1.070361 1.234387 -1.323426 39 1 0 -2.811947 0.077667 -2.524553 40 1 0 -5.990558 -1.476205 0.938784 41 1 0 -5.206379 -0.307264 -3.124962 42 1 0 -3.531752 2.300804 2.300597 43 1 0 3.088668 -1.343396 3.204787 44 1 0 -2.673554 4.520885 -1.120888 45 1 0 5.106948 -0.924281 2.287685 46 1 0 3.107598 -0.121903 -1.431610 47 1 0 7.242425 -0.229672 1.302184 48 1 0 5.263755 0.575067 -2.437698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441432 0.000000 3 F 8.755982 4.678870 0.000000 4 O 4.611707 4.273619 6.297497 0.000000 5 N 5.079550 3.634616 6.202565 2.932628 0.000000 6 N 2.562488 5.337428 8.720737 3.128170 4.810706 7 N 5.933501 4.755597 6.548469 2.771605 1.351412 8 N 7.160149 5.004466 6.407036 4.786728 2.189832 9 N 9.351767 12.859628 15.799041 9.556422 11.097199 10 C 3.863446 2.898704 5.674126 1.406019 2.478936 11 C 2.833617 3.090326 6.369417 2.393132 3.841085 12 C 3.676023 2.970249 6.386681 2.407853 1.449881 13 C 5.020124 2.372156 4.139108 2.420106 2.919642 14 C 3.915009 4.080814 6.378990 2.823658 5.029374 15 C 1.750044 4.147522 7.840086 3.023007 4.307156 16 C 5.233059 1.352082 3.591970 3.738473 3.485485 17 C 6.261198 3.616184 3.612938 2.746873 3.660626 18 C 2.537853 6.262675 9.979743 4.399501 5.661313 19 C 6.540205 2.333894 2.345318 4.868693 4.525286 20 C 7.407356 4.111153 2.355574 4.136190 4.662164 21 C 5.963230 3.846427 6.116316 4.206187 1.342032 22 C 1.712027 6.012926 10.156036 5.140181 5.875948 23 C 7.500626 3.590238 1.341049 4.994346 5.002338 24 C 3.978847 7.642591 11.139359 5.197733 6.617273 25 C 7.075871 5.396957 6.626572 4.017160 2.090282 26 C 4.702350 8.728832 12.442152 6.562574 7.738919 27 C 4.976238 8.075739 11.084966 4.924305 6.706671 28 C 6.077293 10.005775 13.547917 7.487340 8.759774 29 C 6.293725 9.439353 12.307126 6.095373 7.858922 30 C 6.766220 10.330296 13.491680 7.290867 8.817872 31 C 8.190711 11.720946 14.751687 8.516539 10.055456 32 H 2.767941 2.330661 6.077087 3.305198 4.107261 33 H 3.273249 3.895989 7.443802 2.597304 2.072997 34 H 3.421371 2.314088 6.347529 3.356123 2.059683 35 H 4.383945 4.943233 6.931638 2.538604 5.198851 36 H 4.783553 3.886696 5.441797 3.112301 5.176435 37 H 3.818818 4.584905 7.063611 3.852440 5.940618 38 H 5.210093 4.606637 6.389346 0.977364 2.436597 39 H 6.470842 4.494367 4.497646 2.325103 3.851891 40 H 6.942198 2.570288 2.609933 5.841479 5.230132 41 H 8.362645 5.195093 2.599176 4.755563 5.454872 42 H 5.871100 3.479058 6.146254 4.882576 2.131566 43 H 2.446635 6.823453 11.115678 6.184574 6.700036 44 H 8.008686 6.397514 7.122259 4.610378 3.131559 45 H 4.432920 8.698541 12.676910 7.055112 7.977344 46 H 4.908317 7.461315 10.165331 4.002865 6.060243 47 H 6.775631 10.860349 14.539348 8.523911 9.661017 48 H 7.117518 9.919908 12.429187 6.254154 8.170551 6 7 8 9 10 6 N 0.000000 7 N 5.087241 0.000000 8 N 6.959965 2.254270 0.000000 9 N 7.613254 10.701100 12.683839 0.000000 10 C 3.234568 2.973872 4.502575 10.392821 0.000000 11 C 2.496999 4.451604 5.945455 10.053488 1.562160 12 C 3.587527 2.429050 3.609161 10.444434 1.547259 13 C 4.674913 3.424113 4.419402 11.835316 1.535118 14 C 3.026167 5.383275 7.031389 10.103738 2.554058 15 C 1.299090 4.886794 6.495616 8.873138 2.558785 16 C 5.524832 4.317397 4.706320 12.935030 2.577784 17 C 5.502641 3.702930 4.735472 12.229253 2.548779 18 C 1.377570 5.989894 7.754653 6.865270 4.444563 19 C 6.855083 5.240098 5.260202 14.231542 3.867990 20 C 6.837785 4.732730 5.283675 13.582383 3.844879 21 C 6.056944 2.198923 1.324525 12.279514 3.607880 22 C 2.315336 6.473300 7.943124 7.773479 4.817604 23 C 7.398455 5.388087 5.507637 14.502945 4.333077 24 C 2.454624 6.707708 8.601953 5.395319 5.555929 25 C 6.396015 1.323667 1.353596 11.732107 4.127699 26 C 3.744396 7.880823 9.662146 4.833070 6.841831 27 C 2.832256 6.524327 8.598554 4.833555 5.622423 28 C 4.879439 8.742707 10.589589 3.511108 7.942880 29 C 4.217426 7.537172 9.624899 3.511291 6.915468 30 C 5.073602 8.593348 10.576944 2.591969 7.979890 31 C 6.468170 9.726200 11.714190 1.163436 9.297866 32 H 3.329461 4.965874 6.103189 10.940793 2.143347 33 H 2.968296 2.735320 4.159205 9.471527 2.161004 34 H 4.073741 3.303569 3.919867 11.130652 2.194370 35 H 2.799441 5.293093 7.179716 9.323794 2.833963 36 H 4.064487 5.510536 6.989117 11.070635 2.768826 37 H 3.257516 6.386832 7.989796 10.142549 3.502468 38 H 3.791340 1.916731 4.052264 9.733671 1.934045 39 H 5.277034 3.545061 4.962925 11.529405 2.710640 40 H 7.586329 6.078181 5.818931 15.070162 4.730653 41 H 7.579307 5.306032 5.867160 13.991692 4.714292 42 H 6.410898 3.228075 2.153284 12.886713 4.018384 43 H 3.359384 7.332489 8.683732 7.744287 5.836642 44 H 7.096929 2.103183 2.150545 11.889624 4.961026 45 H 4.107661 8.284717 9.908354 5.633996 7.130601 46 H 2.452672 5.790360 7.947897 5.652391 4.845144 47 H 5.845507 9.687612 11.456923 3.494332 8.920072 48 H 4.846582 7.682033 9.830405 3.494719 7.244566 11 12 13 14 15 11 C 0.000000 12 C 2.546257 0.000000 13 C 2.526956 2.530252 0.000000 14 C 1.531172 3.906271 3.070022 0.000000 15 C 1.505914 2.911198 3.876408 2.487954 0.000000 16 C 3.157729 3.105792 1.395963 3.814028 4.491712 17 C 3.574574 3.638661 1.397136 3.634119 4.922386 18 C 3.675983 4.458638 5.914841 4.279760 2.220902 19 C 4.438778 4.408036 2.451934 4.833320 5.830108 20 C 4.748898 4.805160 2.442842 4.686486 6.175498 21 C 4.910920 2.534022 3.637196 6.130354 5.439635 22 C 3.914443 4.589051 6.198791 4.756648 2.438912 23 C 5.073909 5.089667 2.798069 5.177096 6.532486 24 C 4.942432 5.582769 7.052975 5.333568 3.584925 25 C 5.644611 3.479084 4.240363 6.575671 6.147111 26 C 6.172077 6.716543 8.346852 6.609370 4.730940 27 C 5.225290 5.841596 7.071142 5.380140 4.124427 28 C 7.364596 7.847143 9.452237 7.685468 5.978983 29 C 6.587927 7.109771 8.341885 6.652709 5.509948 30 C 7.548484 8.024048 9.455403 7.709262 6.309809 31 C 8.922946 9.346696 10.754972 9.015423 7.720193 32 H 1.094115 2.814210 2.635065 2.149595 2.107591 33 H 2.795580 1.092971 3.467101 4.150358 2.577761 34 H 2.768111 1.089794 2.828788 4.236625 3.134898 35 H 2.167546 4.191365 3.541722 1.090988 2.748131 36 H 2.172252 4.239960 2.695802 1.092961 3.442964 37 H 2.164094 4.702965 4.011428 1.093109 2.718537 38 H 3.223138 2.410790 2.732333 3.787983 3.751434 39 H 3.766806 3.871047 2.131196 3.653793 4.951005 40 H 5.147800 5.093309 3.427768 5.606521 6.469446 41 H 5.633471 5.711768 3.427861 5.395895 7.033433 42 H 5.104486 2.873425 3.947254 6.409854 5.626944 43 H 4.948515 5.466553 7.200493 5.796873 3.498868 44 H 6.490765 4.462112 5.037482 7.289860 6.982081 45 H 6.357976 6.887456 8.612587 6.916369 4.861110 46 H 4.574196 5.247487 6.228229 4.620301 3.718123 47 H 8.303290 8.746560 10.434871 8.660291 6.875051 48 H 7.051620 7.544884 8.592741 6.981773 6.140799 16 17 18 19 20 16 C 0.000000 17 C 2.371894 0.000000 18 C 6.648862 6.825046 0.000000 19 C 1.385341 2.783650 8.007723 0.000000 20 C 2.759401 1.391778 8.159813 2.425663 0.000000 21 C 3.785608 4.312600 6.828703 4.548424 5.002182 22 C 6.665364 7.301697 1.373748 8.018158 8.568058 23 C 2.368755 2.386256 8.655171 1.387130 1.386315 24 C 7.924854 7.806963 1.470174 9.275398 9.175185 25 C 4.913644 4.343698 7.250854 5.587206 5.078769 26 C 9.136379 9.164511 2.510856 10.501555 10.529728 27 C 8.128674 7.591690 2.482645 9.428941 8.961985 28 C 10.333598 10.160542 3.780278 11.691043 11.538407 29 C 9.450437 8.761091 3.762569 10.733527 10.120791 30 C 10.480133 9.985459 4.273332 11.802191 11.358569 31 C 11.825911 11.203553 5.701844 13.133433 12.566783 32 H 2.738237 3.859351 4.307783 3.970234 4.826924 33 H 4.140235 4.492964 3.633813 5.472239 5.749642 34 H 2.893371 4.122121 4.801562 4.169608 5.116751 35 H 4.549469 3.844490 4.097140 5.567050 4.992005 36 H 3.346224 3.009552 5.346837 4.127718 3.847984 37 H 4.527335 4.636413 4.295358 5.488980 5.579130 38 H 4.022411 2.898959 4.938685 5.077047 4.219648 39 H 3.352795 1.084091 6.618323 3.867683 2.148089 40 H 2.152991 3.867039 8.658574 1.083446 3.411903 41 H 3.843489 2.165784 8.928113 3.401696 1.084166 42 H 3.720145 4.807471 7.103871 4.411847 5.377057 43 H 7.584157 8.341148 2.220363 8.926289 9.594311 44 H 5.799474 4.893314 7.952966 6.369641 5.534965 45 H 9.257824 9.554535 2.744793 10.626019 10.894449 46 H 7.368563 6.634366 2.670785 8.623391 7.992495 47 H 11.263516 11.189510 4.655477 12.629990 12.566335 48 H 9.791272 8.844815 4.630057 11.019318 10.170821 21 22 23 24 25 21 C 0.000000 22 C 6.879601 0.000000 23 C 5.082960 8.856508 0.000000 24 C 7.821242 2.538332 9.810291 0.000000 25 C 2.091079 7.664985 5.635196 7.943478 0.000000 26 C 8.868036 3.026451 11.111697 1.403721 9.064931 27 C 7.982616 3.776528 9.772214 1.403242 7.749423 28 C 9.905336 4.409824 12.217399 2.425830 9.889094 29 C 9.118102 4.958477 11.007312 2.426704 8.693593 30 C 10.023394 5.218153 12.175580 2.803351 9.724286 31 C 11.249024 6.622968 13.446333 4.231883 10.800243 32 H 4.951012 4.211934 4.844961 5.688515 6.038166 33 H 3.197204 3.827431 6.132520 4.663421 3.871380 34 H 2.646779 4.619671 5.108308 6.066469 4.137788 35 H 6.411865 4.870064 5.725170 4.901109 6.528231 36 H 6.155574 5.780586 4.314235 6.398304 6.583578 37 H 7.010851 4.631774 5.931789 5.355827 7.593613 38 H 3.677356 5.672227 5.123642 5.632648 3.138494 39 H 4.690607 7.285670 3.372859 7.431152 4.277957 40 H 5.062718 8.518468 2.162733 9.990026 6.338364 41 H 5.783842 9.440167 2.145580 9.847119 5.541803 42 H 1.081135 6.948351 5.182216 8.211318 3.150707 43 H 7.615165 1.080681 9.828102 2.948084 8.470603 44 H 3.136848 8.482224 6.225089 8.504407 1.081493 45 H 9.022754 2.729839 11.354522 2.165399 9.446985 46 H 7.376908 4.042161 8.868488 2.147404 7.035948 47 H 10.758988 5.069130 13.206967 3.408745 10.803822 48 H 9.442648 5.900300 11.161069 3.409968 8.791223 26 27 28 29 30 26 C 0.000000 27 C 2.415063 0.000000 28 C 1.385001 2.789289 0.000000 29 C 2.790447 1.385840 2.428083 0.000000 30 C 2.412515 2.411666 1.403298 1.402153 0.000000 31 C 3.718092 3.718207 2.452798 2.452671 1.428532 32 H 6.807744 6.144205 8.076442 7.523463 8.394645 33 H 5.741947 4.978657 6.846384 6.217930 7.056468 34 H 7.093426 6.528394 8.314366 7.836447 8.647922 35 H 6.238193 4.692441 7.179785 5.879629 7.030815 36 H 7.691342 6.369575 8.752016 7.610700 8.721775 37 H 6.513957 5.550825 7.612427 6.802505 7.743088 38 H 6.956614 5.292218 7.813965 6.369954 7.562863 39 H 8.818386 7.036648 9.706627 8.113676 9.397756 40 H 11.157288 10.251962 12.395639 11.583947 12.596616 41 H 11.227119 9.503206 12.162914 10.584162 11.875145 42 H 9.189077 8.533817 10.306412 9.724825 10.555298 43 H 2.919067 4.322140 4.254703 5.322280 5.298722 44 H 9.624969 8.159865 10.337144 8.982353 10.046203 45 H 1.084846 3.405026 2.130343 3.875189 3.388868 46 H 3.393859 1.084082 3.873304 2.146856 3.397729 47 H 2.146627 3.874008 1.084727 3.410835 2.159993 48 H 3.875310 2.148267 3.410987 1.084870 2.158816 31 32 33 34 35 31 C 0.000000 32 H 9.794950 0.000000 33 H 8.374488 3.250584 0.000000 34 H 10.009451 2.605466 1.778803 0.000000 35 H 8.272730 3.059471 4.267442 4.749674 0.000000 36 H 10.001454 2.496684 4.717156 4.526428 1.776063 37 H 9.052357 2.473940 4.854692 4.877344 1.774133 38 H 8.730963 4.034279 2.602247 3.461066 3.493502 39 H 10.547148 4.319913 4.530710 4.581230 3.544929 40 H 13.954585 4.494574 6.149950 4.651042 6.436065 41 H 13.020430 5.806902 6.602641 6.116227 5.553918 42 H 11.826900 4.916106 3.578739 2.546555 6.847858 43 H 6.632825 5.144433 4.666964 5.400866 5.926622 44 H 11.025105 6.968940 4.766622 5.189994 7.122488 45 H 4.581156 6.838751 5.929846 7.103169 6.705276 46 H 4.596586 5.579295 4.505481 6.030608 3.831523 47 H 2.676132 8.953001 7.727002 9.148475 8.200330 48 H 2.676021 8.053431 6.717766 8.365949 6.094095 36 37 38 39 40 36 H 0.000000 37 H 1.772111 0.000000 38 H 3.991463 4.822698 0.000000 39 H 3.172434 4.712219 2.411187 0.000000 40 H 4.928569 6.131439 6.055843 4.951039 0.000000 41 H 4.520877 6.287870 4.767480 2.498393 4.300627 42 H 6.422417 7.188509 4.508795 5.361206 4.708084 43 H 6.815641 5.592249 6.666874 8.346377 9.358673 44 H 7.267457 8.339135 3.662283 4.661718 7.156106 45 H 8.002661 6.729815 7.473896 9.320430 11.192801 46 H 5.538117 4.935891 4.393924 6.022903 9.498912 47 H 9.738072 8.527668 8.839667 10.762377 13.296531 48 H 7.855945 7.213081 6.465086 8.091471 11.927611 41 42 43 44 45 41 H 0.000000 42 H 6.248447 0.000000 43 H 10.485566 7.611026 0.000000 44 H 5.808833 4.167953 9.290020 0.000000 45 H 11.663712 9.221088 2.256144 10.089817 0.000000 46 H 8.486696 7.992487 4.794641 7.421168 4.298182 47 H 13.212811 11.112292 4.702550 11.259028 2.452337 48 H 10.529698 10.138568 6.344221 8.961269 4.960028 46 47 48 46 H 0.000000 47 H 4.958028 0.000000 48 H 2.479313 4.306908 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738483 0.0623984 0.0594881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4655065167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000029 -0.000156 -0.000055 Rot= 1.000000 -0.000062 -0.000004 0.000002 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 2.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3495 3066. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.20976911 A.U. after 7 cycles NFock= 7 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 -0.000018302 0.000010061 -0.000057238 2 9 0.000000639 0.000003777 -0.000013738 3 9 -0.000038217 -0.000003135 -0.000006627 4 8 0.000011958 -0.000002194 -0.000021379 5 7 -0.000012496 0.000045373 0.000079601 6 7 0.000021923 0.000008410 0.000014824 7 7 0.000003243 0.000019318 -0.000004962 8 7 0.000040836 -0.000000293 -0.000013836 9 7 -0.000031987 -0.000012629 0.000015894 10 6 -0.000003251 -0.000056962 0.000044833 11 6 -0.000004443 0.000037598 -0.000017613 12 6 -0.000007360 -0.000017948 -0.000036777 13 6 -0.000006643 0.000013249 -0.000057567 14 6 -0.000004243 0.000000249 -0.000002270 15 6 -0.000000129 -0.000014736 0.000049193 16 6 0.000013570 -0.000013134 0.000051902 17 6 0.000025172 0.000008450 0.000028077 18 6 -0.000018504 0.000011797 -0.000017124 19 6 -0.000031180 0.000001576 -0.000026148 20 6 -0.000039686 -0.000007737 0.000002614 21 6 -0.000000459 -0.000058475 -0.000024113 22 6 0.000014912 -0.000017996 0.000013246 23 6 0.000069487 0.000012561 0.000012870 24 6 0.000003964 -0.000005019 -0.000009938 25 6 -0.000028349 0.000009067 -0.000002554 26 6 0.000006019 0.000014384 -0.000023293 27 6 -0.000006329 -0.000012079 0.000017342 28 6 -0.000032920 -0.000006358 -0.000013004 29 6 0.000014636 -0.000001451 0.000017306 30 6 -0.000002931 -0.000004610 0.000005621 31 6 0.000045942 0.000027382 -0.000032366 32 1 0.000007856 -0.000016537 0.000007577 33 1 0.000002349 -0.000000495 -0.000000519 34 1 -0.000002666 -0.000005416 0.000013543 35 1 -0.000004250 0.000002390 0.000000844 36 1 -0.000006254 0.000000821 -0.000007667 37 1 0.000001228 -0.000003417 -0.000007773 38 1 0.000003380 0.000021021 -0.000003827 39 1 0.000000505 0.000002377 0.000000955 40 1 0.000006800 -0.000001937 0.000002917 41 1 0.000003768 0.000005114 0.000004286 42 1 -0.000001488 0.000006763 0.000015382 43 1 0.000002652 -0.000008076 -0.000005644 44 1 -0.000001277 0.000006295 0.000006780 45 1 0.000001597 -0.000003755 0.000010232 46 1 -0.000001813 0.000004078 -0.000006009 47 1 0.000004022 -0.000001568 -0.000000010 48 1 -0.000001282 0.000003844 -0.000003842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079601 RMS 0.000020863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048549 RMS 0.000009897 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.23D-07 DEPred=-1.05D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.42D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00085 0.00316 0.00360 0.00419 0.00713 Eigenvalues --- 0.00779 0.00980 0.01276 0.01497 0.01641 Eigenvalues --- 0.01754 0.01793 0.01868 0.02005 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02401 0.02501 0.02537 0.02922 0.03092 Eigenvalues --- 0.03853 0.04377 0.04815 0.04998 0.05245 Eigenvalues --- 0.05515 0.05601 0.05680 0.05755 0.05955 Eigenvalues --- 0.06632 0.07828 0.08408 0.09357 0.12800 Eigenvalues --- 0.14821 0.15893 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16053 0.16084 0.16138 0.16193 0.17159 Eigenvalues --- 0.17399 0.18962 0.19425 0.21982 0.22334 Eigenvalues --- 0.22680 0.23273 0.23498 0.23909 0.24206 Eigenvalues --- 0.24487 0.24657 0.24797 0.24979 0.24991 Eigenvalues --- 0.25014 0.25225 0.25665 0.25911 0.26142 Eigenvalues --- 0.27131 0.27926 0.29120 0.29568 0.30865 Eigenvalues --- 0.31598 0.31979 0.33293 0.33995 0.34432 Eigenvalues --- 0.34466 0.34475 0.34571 0.34793 0.35221 Eigenvalues --- 0.35396 0.35400 0.35473 0.35481 0.35528 Eigenvalues --- 0.35606 0.35667 0.35855 0.35883 0.35998 Eigenvalues --- 0.36618 0.40465 0.41441 0.41617 0.42309 Eigenvalues --- 0.42855 0.43546 0.45167 0.46098 0.46218 Eigenvalues --- 0.46633 0.47069 0.47381 0.47507 0.47637 Eigenvalues --- 0.47990 0.48603 0.49361 0.49871 0.52124 Eigenvalues --- 0.53022 0.54847 0.56157 0.59029 0.61447 Eigenvalues --- 0.64460 0.73427 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.34850072D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52244 0.10501 -0.28234 -0.40618 -0.05939 RFO-DIIS coefs: 0.12046 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00184011 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30710 -0.00005 0.00031 -0.00020 0.00012 3.30722 R2 3.23526 0.00001 -0.00009 0.00003 -0.00006 3.23520 R3 2.55506 -0.00001 0.00007 -0.00004 0.00003 2.55509 R4 2.53422 0.00004 -0.00007 0.00008 0.00000 2.53422 R5 2.65699 0.00004 -0.00016 0.00010 -0.00006 2.65693 R6 1.84695 0.00002 -0.00005 0.00004 -0.00001 1.84694 R7 2.55380 0.00003 -0.00008 0.00004 -0.00004 2.55376 R8 2.73988 0.00002 -0.00005 0.00007 0.00002 2.73990 R9 2.53607 -0.00003 0.00005 -0.00005 -0.00000 2.53607 R10 2.45492 0.00001 -0.00007 0.00003 -0.00004 2.45489 R11 2.60323 -0.00002 0.00010 -0.00005 0.00006 2.60329 R12 2.50137 -0.00000 -0.00002 0.00001 -0.00002 2.50135 R13 2.50299 0.00001 -0.00000 0.00001 0.00001 2.50300 R14 2.55793 -0.00003 0.00009 -0.00005 0.00003 2.55796 R15 2.19858 -0.00004 0.00003 -0.00003 0.00001 2.19858 R16 2.95206 -0.00002 0.00005 -0.00008 -0.00003 2.95202 R17 2.92389 0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 -0.00000 -0.00002 2.90093 R19 2.89349 0.00001 -0.00004 0.00001 -0.00002 2.89347 R20 2.84576 0.00000 -0.00004 0.00002 -0.00003 2.84574 R21 2.06758 0.00001 -0.00001 0.00001 0.00000 2.06758 R22 2.06542 0.00000 -0.00000 0.00001 0.00000 2.06542 R23 2.05941 0.00001 -0.00003 0.00003 0.00000 2.05941 R24 2.63799 0.00002 -0.00012 0.00006 -0.00006 2.63793 R25 2.64020 -0.00003 0.00010 -0.00006 0.00004 2.64024 R26 2.06167 -0.00000 0.00002 -0.00001 0.00001 2.06168 R27 2.06540 0.00001 -0.00001 0.00002 0.00001 2.06541 R28 2.06568 0.00000 0.00000 0.00000 0.00001 2.06568 R29 2.61792 0.00001 0.00003 0.00001 0.00004 2.61795 R30 2.63008 0.00002 -0.00008 0.00005 -0.00003 2.63005 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59601 0.00001 -0.00003 0.00002 -0.00001 2.59600 R33 2.77823 0.00000 -0.00003 0.00001 -0.00002 2.77820 R34 2.62130 -0.00001 -0.00002 -0.00002 -0.00004 2.62125 R35 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61975 -0.00002 0.00008 -0.00005 0.00004 2.61979 R37 2.04878 -0.00000 0.00001 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00001 0.00001 -0.00000 2.04305 R39 2.04219 -0.00000 -0.00001 -0.00000 -0.00001 2.04218 R40 2.65265 -0.00001 0.00002 -0.00001 0.00001 2.65266 R41 2.65174 -0.00002 0.00000 -0.00002 -0.00002 2.65173 R42 2.04373 0.00000 -0.00001 0.00000 -0.00000 2.04372 R43 2.61727 -0.00001 0.00005 -0.00003 0.00002 2.61729 R44 2.05006 0.00001 -0.00003 0.00003 -0.00000 2.05006 R45 2.61886 0.00001 -0.00001 0.00001 0.00001 2.61887 R46 2.04862 0.00000 -0.00000 0.00001 0.00000 2.04862 R47 2.65185 -0.00001 -0.00002 -0.00000 -0.00003 2.65182 R48 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04983 R49 2.64968 -0.00001 0.00002 -0.00002 -0.00000 2.64968 R50 2.05011 0.00000 -0.00003 0.00001 -0.00001 2.05009 R51 2.69954 0.00002 -0.00003 0.00004 0.00001 2.69954 A1 1.56322 0.00001 -0.00007 0.00004 -0.00003 1.56319 A2 1.86935 0.00002 0.00008 -0.00001 0.00008 1.86943 A3 2.09806 -0.00001 -0.00001 -0.00001 -0.00002 2.09804 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91029 A5 2.27451 0.00001 0.00002 0.00000 0.00003 2.27454 A6 1.95666 0.00001 0.00003 -0.00001 0.00002 1.95669 A7 1.79370 0.00001 0.00001 -0.00001 -0.00000 1.79369 A8 1.79180 0.00003 -0.00007 0.00002 -0.00005 1.79175 A9 1.87358 -0.00001 0.00011 -0.00007 0.00003 1.87361 A10 1.90492 0.00000 0.00011 -0.00002 0.00009 1.90501 A11 1.93147 0.00000 -0.00004 0.00003 -0.00001 1.93147 A12 1.91892 0.00001 -0.00014 0.00008 -0.00006 1.91886 A13 1.90839 0.00000 -0.00006 0.00002 -0.00004 1.90835 A14 1.92588 -0.00001 0.00002 -0.00004 -0.00002 1.92586 A15 1.94269 -0.00002 0.00008 -0.00007 0.00001 1.94270 A16 1.97243 0.00000 -0.00002 0.00004 0.00002 1.97245 A17 1.85440 0.00001 -0.00014 0.00012 -0.00002 1.85437 A18 1.91995 0.00002 -0.00012 0.00010 -0.00002 1.91993 A19 1.89873 -0.00000 0.00006 -0.00007 -0.00002 1.89872 A20 1.87183 -0.00001 0.00015 -0.00013 0.00002 1.87185 A21 1.94714 0.00002 -0.00009 0.00011 0.00002 1.94716 A22 1.89199 -0.00001 -0.00004 0.00000 -0.00004 1.89196 A23 1.87696 -0.00001 0.00011 -0.00008 0.00003 1.87699 A24 1.89622 -0.00000 0.00003 0.00002 0.00005 1.89627 A25 1.94528 -0.00001 -0.00001 -0.00003 -0.00005 1.94524 A26 1.90522 0.00000 0.00000 -0.00002 -0.00002 1.90520 A27 2.14825 -0.00003 0.00018 -0.00013 0.00006 2.14831 A28 2.10599 0.00002 -0.00010 0.00007 -0.00003 2.10596 A29 2.02893 0.00001 -0.00008 0.00005 -0.00003 2.02890 A30 1.92651 -0.00000 0.00004 -0.00001 0.00003 1.92654 A31 1.93097 0.00000 0.00004 -0.00002 0.00002 1.93099 A32 1.91955 0.00001 -0.00003 0.00004 0.00001 1.91956 A33 1.89938 -0.00000 0.00001 -0.00002 -0.00001 1.89936 A34 1.89616 -0.00000 -0.00004 0.00001 -0.00003 1.89612 A35 1.89048 -0.00000 -0.00001 0.00000 -0.00001 1.89047 A36 1.98166 0.00000 -0.00003 0.00001 -0.00001 1.98165 A37 2.10837 -0.00001 -0.00004 -0.00003 -0.00007 2.10830 A38 2.19275 0.00001 0.00007 0.00002 0.00009 2.19284 A39 2.08306 0.00000 -0.00001 0.00001 -0.00001 2.08305 A40 2.04175 0.00001 -0.00008 0.00005 -0.00003 2.04171 A41 2.15838 -0.00001 0.00009 -0.00005 0.00004 2.15842 A42 2.13464 -0.00001 0.00002 -0.00002 0.00000 2.13464 A43 2.05673 0.00000 -0.00000 0.00002 0.00002 2.05674 A44 2.09179 0.00000 -0.00002 -0.00000 -0.00002 2.09177 A45 2.00024 -0.00000 -0.00007 0.00001 -0.00006 2.00019 A46 2.07760 -0.00000 -0.00002 0.00000 -0.00002 2.07758 A47 2.20534 0.00001 0.00009 -0.00001 0.00008 2.20542 A48 2.04873 -0.00000 -0.00000 -0.00001 -0.00001 2.04872 A49 2.11040 -0.00001 -0.00000 -0.00003 -0.00003 2.11037 A50 2.12406 0.00001 0.00000 0.00004 0.00004 2.12410 A51 2.06645 -0.00000 0.00004 -0.00002 0.00002 2.06646 A52 2.12110 -0.00000 0.00001 -0.00002 -0.00001 2.12109 A53 2.09564 0.00000 -0.00005 0.00004 -0.00001 2.09563 A54 1.92707 -0.00001 0.00003 -0.00001 0.00002 1.92709 A55 2.14397 0.00001 -0.00012 0.00007 -0.00005 2.14392 A56 2.21213 -0.00001 0.00010 -0.00007 0.00003 2.21216 A57 1.92296 -0.00001 0.00014 -0.00006 0.00008 1.92304 A58 2.10597 0.00001 -0.00015 0.00005 -0.00010 2.10586 A59 2.25425 0.00000 0.00002 0.00001 0.00003 2.25428 A60 2.06905 -0.00001 0.00008 -0.00004 0.00004 2.06909 A61 2.08490 -0.00000 -0.00000 -0.00001 -0.00002 2.08488 A62 2.12923 0.00001 -0.00007 0.00005 -0.00002 2.12922 A63 2.12512 0.00001 0.00007 -0.00000 0.00007 2.12519 A64 2.08602 0.00000 -0.00004 0.00002 -0.00002 2.08600 A65 2.07204 -0.00001 -0.00003 -0.00002 -0.00005 2.07199 A66 2.00190 -0.00002 0.00003 -0.00000 0.00003 2.00193 A67 2.12291 0.00001 0.00001 0.00001 0.00001 2.12293 A68 2.15836 0.00001 -0.00003 -0.00001 -0.00004 2.15832 A69 2.10986 0.00000 0.00000 0.00001 0.00001 2.10987 A70 2.10154 0.00000 0.00007 -0.00000 0.00007 2.10161 A71 2.07177 -0.00000 -0.00008 -0.00001 -0.00008 2.07168 A72 2.11068 0.00000 0.00005 -0.00000 0.00005 2.11072 A73 2.07394 0.00000 -0.00006 0.00004 -0.00002 2.07392 A74 2.09857 -0.00000 0.00001 -0.00004 -0.00002 2.09854 A75 2.09119 0.00001 -0.00002 0.00003 0.00002 2.09120 A76 2.09855 -0.00001 -0.00000 -0.00002 -0.00002 2.09853 A77 2.09345 -0.00001 0.00002 -0.00001 0.00001 2.09345 A78 2.09035 0.00001 -0.00004 0.00003 -0.00001 2.09034 A79 2.09982 -0.00000 0.00004 -0.00003 0.00001 2.09983 A80 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09225 -0.00002 0.00003 -0.00005 -0.00001 2.09223 A82 2.09486 0.00001 -0.00003 0.00004 0.00000 2.09486 A83 2.09608 0.00000 0.00000 0.00001 0.00001 2.09609 A84 3.14163 -0.00001 -0.00040 0.00035 -0.00005 3.14158 A85 3.14121 0.00001 -0.00010 0.00025 0.00015 3.14136 D1 0.00685 -0.00000 -0.00005 -0.00000 -0.00006 0.00680 D2 3.11962 -0.00000 -0.00002 0.00003 0.00001 3.11963 D3 -0.00435 0.00000 0.00009 0.00001 0.00010 -0.00425 D4 3.13328 0.00000 0.00033 0.00002 0.00035 3.13363 D5 -2.80570 -0.00000 0.00083 -0.00024 0.00059 -2.80511 D6 -0.72654 0.00001 0.00079 -0.00020 0.00059 -0.72595 D7 1.39610 -0.00000 0.00086 -0.00024 0.00062 1.39672 D8 3.11525 -0.00001 0.00037 -0.00017 0.00020 3.11545 D9 -0.00154 0.00000 -0.00022 0.00018 -0.00004 -0.00158 D10 -0.97982 -0.00000 -0.00026 0.00003 -0.00023 -0.98005 D11 1.10741 0.00000 -0.00030 0.00012 -0.00018 1.10723 D12 -3.11800 -0.00000 -0.00026 0.00006 -0.00020 -3.11820 D13 2.13109 -0.00001 0.00046 -0.00039 0.00007 2.13116 D14 -2.06486 -0.00001 0.00042 -0.00030 0.00012 -2.06474 D15 -0.00708 -0.00001 0.00046 -0.00037 0.00009 -0.00699 D16 -0.00332 -0.00001 0.00022 -0.00024 -0.00001 -0.00333 D17 -3.13858 0.00000 -0.00010 0.00004 -0.00006 -3.13863 D18 -3.11680 0.00000 -0.00044 0.00015 -0.00029 -3.11708 D19 0.03113 0.00001 -0.00076 0.00043 -0.00033 0.03080 D20 -0.00730 0.00000 0.00000 -0.00000 -0.00000 -0.00730 D21 -3.11842 0.00000 -0.00004 -0.00004 -0.00007 -3.11849 D22 0.00390 0.00000 0.00007 0.00001 0.00008 0.00398 D23 -3.13443 -0.00000 -0.00012 -0.00001 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-0.00027 1.01910 D60 -3.11825 0.00000 -0.00040 0.00014 -0.00026 -3.11850 D61 1.06155 0.00001 -0.00045 0.00018 -0.00027 1.06128 D62 -1.02624 0.00000 -0.00044 0.00016 -0.00028 -1.02652 D63 1.93078 0.00001 0.00031 0.00006 0.00037 1.93116 D64 -1.24333 0.00001 0.00035 0.00010 0.00045 -1.24288 D65 -2.16927 -0.00000 0.00031 0.00008 0.00039 -2.16889 D66 0.93980 0.00000 0.00035 0.00011 0.00046 0.94026 D67 -0.10698 -0.00000 0.00040 -0.00002 0.00037 -0.10661 D68 3.00209 -0.00000 0.00044 0.00001 0.00045 3.00254 D69 -0.00096 0.00000 0.00002 -0.00003 -0.00001 -0.00097 D70 -3.14143 -0.00000 0.00009 -0.00008 0.00001 -3.14142 D71 3.13547 0.00000 -0.00011 0.00007 -0.00003 3.13544 D72 -0.00499 0.00000 -0.00003 0.00002 -0.00002 -0.00501 D73 3.14087 0.00000 -0.00008 0.00008 -0.00000 3.14086 D74 0.00757 0.00000 -0.00013 0.00010 -0.00003 0.00755 D75 0.00430 -0.00000 0.00004 -0.00002 0.00002 0.00432 D76 -3.12899 -0.00000 -0.00000 0.00000 0.00000 -3.12899 D77 -3.13835 -0.00000 0.00008 -0.00006 0.00002 -3.13833 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0.00041 D114 -3.13995 -0.00000 -0.00006 -0.00000 -0.00006 -3.14001 D115 3.14012 -0.00000 0.00002 -0.00002 0.00001 3.14013 D116 -0.00026 -0.00000 -0.00003 -0.00000 -0.00003 -0.00029 D117 -0.00067 -0.00000 0.00005 -0.00001 0.00003 -0.00063 D118 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14109 D119 3.13779 0.00000 0.00014 0.00001 0.00015 3.13795 D120 -0.00260 0.00000 0.00010 -0.00001 0.00010 -0.00251 D121 0.00154 0.00000 -0.00009 0.00001 -0.00007 0.00146 D122 -3.14125 0.00000 -0.00005 0.00003 -0.00002 -3.14127 D123 -3.14127 -0.00000 -0.00004 -0.00000 -0.00004 -3.14130 D124 -0.00087 0.00000 0.00000 0.00002 0.00002 -0.00085 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.012041 0.000006 NO RMS Displacement 0.001840 0.000004 NO Predicted change in Energy=-8.991526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752436 -1.705627 2.573000 2 9 0 -3.571394 -1.133391 1.736441 3 9 0 -7.008783 -1.120963 -1.437853 4 8 0 -0.871636 0.279631 -1.259982 5 7 0 -2.128397 2.043996 0.716674 6 7 0 1.549151 -1.019008 0.236274 7 7 0 -1.819558 2.738212 -0.400887 8 7 0 -3.477412 3.768964 0.726463 9 7 0 8.652638 0.947297 -1.670384 10 6 0 -1.560772 -0.212780 -0.137744 11 6 0 -0.887663 -1.563206 0.266687 12 6 0 -1.437947 0.805781 1.020469 13 6 0 -3.037507 -0.461776 -0.475103 14 6 0 -0.807038 -2.523107 -0.923499 15 6 0 0.477729 -1.381386 0.875275 16 6 0 -3.969560 -0.905600 0.464538 17 6 0 -3.517134 -0.254468 -1.770876 18 6 0 2.652053 -0.968275 1.060177 19 6 0 -5.304513 -1.134319 0.173306 20 6 0 -4.848403 -0.470214 -2.114642 21 6 0 -3.117476 2.670301 1.372807 22 6 0 2.405250 -1.309361 2.367816 23 6 0 -5.721168 -0.907084 -1.130086 24 6 0 3.947710 -0.565554 0.494084 25 6 0 -2.658868 3.760560 -0.351585 26 6 0 5.126343 -0.588688 1.256147 27 6 0 4.017380 -0.144964 -0.842821 28 6 0 6.336589 -0.200565 0.705763 29 6 0 5.222534 0.244841 -1.405155 30 6 0 6.391904 0.220056 -0.631857 31 6 0 7.637897 0.620754 -1.204271 32 1 0 -1.528610 -2.006873 1.034436 33 1 0 -0.379905 1.030334 1.177670 34 1 0 -1.861078 0.411831 1.944273 35 1 0 -0.153861 -2.115768 -1.696608 36 1 0 -1.798714 -2.690073 -1.351605 37 1 0 -0.406008 -3.487006 -0.599508 38 1 0 -1.070096 1.234545 -1.323111 39 1 0 -2.812509 0.078865 -2.524297 40 1 0 -5.990402 -1.477194 0.938709 41 1 0 -5.206985 -0.305845 -3.124500 42 1 0 -3.531458 2.300719 2.300642 43 1 0 3.088488 -1.345340 3.204328 44 1 0 -2.671419 4.521726 -1.119758 45 1 0 5.105743 -0.917909 2.289624 46 1 0 3.108405 -0.127477 -1.433328 47 1 0 7.241112 -0.223410 1.304041 48 1 0 5.264508 0.569632 -2.439407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441035 0.000000 3 F 8.755873 4.678882 0.000000 4 O 4.612008 4.273625 6.297450 0.000000 5 N 5.079845 3.635650 6.202993 2.932507 0.000000 6 N 2.562517 5.337000 8.720742 3.128171 4.810108 7 N 5.933537 4.756723 6.549549 2.771501 1.351392 8 N 7.160479 5.006194 6.408294 4.786593 2.189852 9 N 9.351871 12.859342 15.799110 9.556464 11.096464 10 C 3.863632 2.898740 5.674144 1.405985 2.478965 11 C 2.833600 3.089876 6.369392 2.393121 3.841070 12 C 3.676317 2.970623 6.386697 2.407903 1.449893 13 C 5.020136 2.372136 4.139137 2.420065 2.919881 14 C 3.914810 4.080227 6.379045 2.823603 5.029372 15 C 1.750105 4.147108 7.840041 3.023092 4.307005 16 C 5.232868 1.352096 3.591984 3.738432 3.486197 17 C 6.261338 3.616175 3.612940 2.746804 3.660523 18 C 2.537886 6.262259 9.979740 4.399635 5.660784 19 C 6.539997 2.333900 2.345325 4.868672 4.525997 20 C 7.407404 4.111130 2.355581 4.136108 4.662191 21 C 5.963676 3.847901 6.116842 4.206028 1.342030 22 C 1.711993 6.012477 10.155916 5.140408 5.875818 23 C 7.500538 3.590225 1.341051 4.994310 5.002739 24 C 3.978874 7.642174 11.139372 5.197805 6.616523 25 C 7.075973 5.398455 6.628047 4.016995 2.090255 26 C 4.702416 8.728002 12.441955 6.562060 7.736492 27 C 4.976280 8.075833 11.085257 4.925118 6.707768 28 C 6.077380 10.005028 13.547737 7.486871 8.757520 29 C 6.293793 9.439403 12.307381 6.095998 7.859727 30 C 6.766310 10.329954 13.491715 7.290892 8.817076 31 C 8.190811 11.720623 14.751725 8.516550 10.054658 32 H 2.767869 2.329968 6.076953 3.305158 4.107342 33 H 3.273320 3.896092 7.443861 2.597595 2.072982 34 H 3.421897 2.314322 6.347212 3.356146 2.059714 35 H 4.383965 4.942714 6.931562 2.538460 5.198688 36 H 4.783307 3.886088 5.441909 3.112396 5.176666 37 H 3.818392 4.584303 7.063825 3.852349 5.940618 38 H 5.210174 4.607003 6.389804 0.977360 2.436377 39 H 6.471143 4.494370 4.497629 2.325035 3.851447 40 H 6.941827 2.570248 2.609990 5.841442 5.230981 41 H 8.362750 5.195068 2.599168 4.755466 5.454729 42 H 5.871690 3.480378 6.146222 4.882366 2.131536 43 H 2.446532 6.823023 11.115533 6.184915 6.700143 44 H 8.008694 6.399077 7.124174 4.610233 3.131534 45 H 4.433067 8.697423 12.676635 7.054280 7.973697 46 H 4.908341 7.461837 10.165852 4.004561 6.063159 47 H 6.775702 10.859343 14.539020 8.523142 9.657838 48 H 7.117572 9.920240 12.429598 6.255191 8.172493 6 7 8 9 10 6 N 0.000000 7 N 5.086342 0.000000 8 N 6.959260 2.254295 0.000000 9 N 7.613227 10.699807 12.682460 0.000000 10 C 3.234426 2.973982 4.502738 10.392713 0.000000 11 C 2.497026 4.451548 5.945607 10.053467 1.562143 12 C 3.587140 2.429026 3.609198 10.444167 1.547258 13 C 4.674825 3.424738 4.420005 11.835272 1.535108 14 C 3.026386 5.383288 7.031602 10.103811 2.554043 15 C 1.299071 4.886430 6.495490 8.873121 2.558775 16 C 5.524594 4.318429 4.707692 12.934875 2.577791 17 C 5.502764 3.703346 4.735640 12.229378 2.548767 18 C 1.377600 5.988994 7.753911 6.865304 4.444511 19 C 6.854923 5.241289 5.261793 14.231457 3.868021 20 C 6.837885 4.733376 5.284139 13.582518 3.844856 21 C 6.056411 2.198907 1.324529 12.278653 3.607942 22 C 2.315315 6.472833 7.942867 7.773636 4.817639 23 C 7.398446 5.389107 5.508779 14.502998 4.333094 24 C 2.454623 6.706506 8.600842 5.395367 5.555810 25 C 6.395097 1.323657 1.353614 11.730466 4.127829 26 C 3.744545 7.877789 9.658897 4.833072 6.841179 27 C 2.832058 6.525171 8.599616 4.833581 5.622945 28 C 4.879532 8.739783 10.586416 3.511088 7.942289 29 C 4.217268 7.537673 9.625607 3.511325 6.915850 30 C 5.073577 8.592005 10.575593 2.591975 7.979758 31 C 6.468138 9.724839 11.712773 1.163440 9.297729 32 H 3.329497 4.965947 6.103521 10.940794 2.143317 33 H 2.967707 2.735195 4.159115 9.471280 2.161039 34 H 4.073600 3.303566 3.919942 11.130619 2.194337 35 H 2.799851 5.292878 7.179647 9.324027 2.833870 36 H 4.064728 5.510950 6.989674 11.070810 2.768945 37 H 3.257636 6.386776 7.990045 10.142430 3.502465 38 H 3.790862 1.916561 4.052062 9.733173 1.934065 39 H 5.277324 3.544990 4.962497 11.529654 2.710635 40 H 7.586054 6.079483 5.820855 15.069975 4.730658 41 H 7.579497 5.306506 5.867316 13.991924 4.714260 42 H 6.410522 3.228043 2.153302 12.886155 4.018334 43 H 3.359375 7.332250 8.683719 7.744596 5.836759 44 H 7.095898 2.103180 2.150536 11.887556 4.961194 45 H 4.108019 8.280451 9.903576 5.633926 7.129638 46 H 2.452279 5.793351 7.951096 5.652420 4.846341 47 H 5.845641 9.683683 11.452485 3.494305 8.919193 48 H 4.846331 7.683898 9.832579 3.494775 7.245293 11 12 13 14 15 11 C 0.000000 12 C 2.546194 0.000000 13 C 2.526902 2.530223 0.000000 14 C 1.531161 3.906220 3.070038 0.000000 15 C 1.505899 2.911116 3.876349 2.487919 0.000000 16 C 3.157481 3.105954 1.395933 3.813728 4.491487 17 C 3.574714 3.638510 1.397156 3.634472 4.922498 18 C 3.676024 4.458358 5.914788 4.279927 2.220931 19 C 4.438607 4.408175 2.451952 4.833114 5.829933 20 C 4.748982 4.805027 2.442847 4.686771 6.175558 21 C 4.911023 2.534046 3.637454 6.130467 5.439595 22 C 3.914390 4.589045 6.198725 4.756546 2.438894 23 C 5.073879 5.089673 2.798096 5.177150 6.532439 24 C 4.942454 5.582378 7.052896 5.333778 3.584921 25 C 5.644636 3.479065 4.241079 6.575776 6.146790 26 C 6.172275 6.714908 8.346363 6.610434 4.731072 27 C 5.225119 5.842633 7.071564 5.379320 4.124285 28 C 7.364739 7.845711 9.451790 7.686358 5.979073 29 C 6.587761 7.110578 8.342217 6.652012 5.509824 30 C 7.548476 8.023704 9.455329 7.709394 6.309796 31 C 8.922923 9.346371 10.754896 9.015521 7.720174 32 H 1.094117 2.814149 2.634920 2.149575 2.107595 33 H 2.795381 1.092973 3.467117 4.150216 2.577474 34 H 2.768140 1.089794 2.828525 4.236623 3.135028 35 H 2.167561 4.191281 3.541635 1.090992 2.748237 36 H 2.172260 4.240033 2.695954 1.092966 3.442942 37 H 2.164091 4.702898 4.011518 1.093113 2.718384 38 H 3.223066 2.410709 2.732641 3.787986 3.751234 39 H 3.767098 3.870813 2.131223 3.654412 4.951271 40 H 5.147520 5.093477 3.427759 5.606159 6.469151 41 H 5.633618 5.711578 3.427864 5.396312 7.033559 42 H 5.104561 2.873408 3.947168 6.409902 5.627002 43 H 4.948431 5.466734 7.200466 5.796655 3.498836 44 H 6.490795 4.462093 5.038343 7.290001 6.981692 45 H 6.358427 6.884893 8.611870 6.918222 4.861452 46 H 4.573831 5.249896 6.229140 4.618405 3.717848 47 H 8.303501 8.744468 10.434183 8.661597 6.875180 48 H 7.051323 7.546484 8.593355 6.980450 6.140590 16 17 18 19 20 16 C 0.000000 17 C 2.371864 0.000000 18 C 6.648644 6.825192 0.000000 19 C 1.385362 2.783650 8.007562 0.000000 20 C 2.759364 1.391761 8.159925 2.425650 0.000000 21 C 3.786563 4.312394 6.828208 4.549403 5.002123 22 C 6.665111 7.301795 1.373743 8.017915 8.568085 23 C 2.368746 2.386271 8.655162 1.387108 1.386335 24 C 7.924625 7.807094 1.470162 9.275237 9.175301 25 C 4.914979 4.344129 7.249885 5.588810 5.079555 26 C 9.135783 9.164292 2.510897 10.501095 10.529568 27 C 8.128897 7.592245 2.482612 9.429158 8.962445 28 C 10.333052 10.160339 3.780317 11.690623 11.538259 29 C 9.450601 8.761556 3.762565 10.733701 10.121188 30 C 10.479939 9.985568 4.273359 11.802067 11.358680 31 C 11.825723 11.203649 5.701875 13.133315 12.566888 32 H 2.737851 3.859395 4.307816 3.969929 4.826908 33 H 4.140292 4.492977 3.633319 5.472315 5.749646 34 H 2.893257 4.121748 4.801527 4.169430 5.116336 35 H 4.549134 3.844679 4.097530 5.566780 4.992126 36 H 3.345937 3.010137 5.347018 4.127511 3.848454 37 H 4.527113 4.636864 4.295380 5.488873 5.579564 38 H 4.022785 2.899250 4.938306 5.077506 4.219992 39 H 3.352771 1.084090 6.618640 3.867682 2.148062 40 H 2.152989 3.867036 8.658278 1.083443 3.411909 41 H 3.843451 2.165764 8.928314 3.401677 1.084164 42 H 3.720711 4.806917 7.103583 4.412343 5.376536 43 H 7.583922 8.341277 2.220369 8.926034 9.594349 44 H 5.800951 4.893999 7.951829 6.371503 5.536110 45 H 9.257010 9.554152 2.744936 10.625397 10.894174 46 H 7.369190 6.635347 2.670724 8.623931 7.993275 47 H 11.262740 11.189099 4.655509 12.629371 12.566013 48 H 9.791692 8.845525 4.630030 11.019706 10.171417 21 22 23 24 25 21 C 0.000000 22 C 6.879553 0.000000 23 C 5.083440 8.856400 0.000000 24 C 7.820470 2.538366 9.810290 0.000000 25 C 2.091055 7.664498 5.636546 7.942121 0.000000 26 C 8.865391 3.026470 11.111434 1.403727 9.061471 27 C 7.983789 3.776635 9.772547 1.403233 7.750272 28 C 9.902835 4.409906 12.217161 2.425854 9.885683 29 C 9.118974 4.958623 11.007598 2.426731 8.694066 30 C 10.022508 5.218291 12.175598 2.803392 9.722663 31 C 11.248111 6.623121 13.446353 4.231927 10.798556 32 H 4.951256 4.211849 4.844816 5.688537 6.038362 33 H 3.197165 3.827232 6.132570 4.662875 3.871231 34 H 2.646846 4.619897 5.107985 6.066329 4.137804 35 H 6.411768 4.870204 5.725101 4.901549 6.528045 36 H 6.155904 5.780465 4.314368 6.398558 6.584115 37 H 7.011027 4.631449 5.931985 5.355902 7.593685 38 H 3.677109 5.672074 5.124091 5.632133 3.138282 39 H 4.689986 7.285942 3.372865 7.431451 4.277753 40 H 5.063977 8.518069 2.162736 9.989738 6.340193 41 H 5.783533 9.440270 2.145591 9.847336 5.542347 42 H 1.081134 6.948503 5.182154 8.210794 3.150692 43 H 7.615368 1.080676 9.827984 2.948178 8.470350 44 H 3.136817 8.481587 6.226802 8.502810 1.081491 45 H 9.018710 2.729837 11.354142 2.165447 9.442100 46 H 7.379942 4.042273 8.869110 2.147384 7.039065 47 H 10.755400 5.069168 13.206555 3.408752 10.799200 48 H 9.444757 5.900454 11.161546 3.409981 8.793231 26 27 28 29 30 26 C 0.000000 27 C 2.415026 0.000000 28 C 1.385012 2.789253 0.000000 29 C 2.790439 1.385844 2.428061 0.000000 30 C 2.412523 2.411661 1.403284 1.402152 0.000000 31 C 3.718105 3.718213 2.452793 2.452680 1.428536 32 H 6.807995 6.144005 8.076640 7.523281 8.394657 33 H 5.739874 4.979942 6.844640 6.218948 7.056085 34 H 7.092151 6.529485 8.313283 7.837354 8.647828 35 H 6.239494 4.691724 7.180900 5.879034 7.031131 36 H 7.692373 6.368940 8.752917 7.610159 8.721990 37 H 6.515413 5.549307 7.613609 6.801194 7.743059 38 H 6.955041 5.293027 7.812480 6.370513 7.562305 39 H 8.818319 7.037389 9.706562 8.114305 9.398004 40 H 11.156712 10.252043 12.395110 11.584000 12.596382 41 H 11.227097 9.503728 12.162898 10.584624 11.875355 42 H 9.186793 8.535086 10.304291 9.725840 10.554706 43 H 2.919038 4.322402 4.254820 5.322609 5.298994 44 H 9.621141 8.160559 10.333284 8.982633 10.044214 45 H 1.084844 3.405024 2.130301 3.875181 3.388838 46 H 3.393827 1.084085 3.873270 2.146848 3.397720 47 H 2.146619 3.873967 1.084722 3.410815 2.159981 48 H 3.875295 2.148270 3.410961 1.084863 2.158811 31 32 33 34 35 31 C 0.000000 32 H 9.794951 0.000000 33 H 8.374159 3.250332 0.000000 34 H 10.009370 2.605468 1.778791 0.000000 35 H 8.272994 3.059476 4.267379 4.749669 0.000000 36 H 10.001645 2.496580 4.717168 4.526423 1.776062 37 H 9.052283 2.474026 4.854421 4.877394 1.774120 38 H 8.730406 4.034235 2.602301 3.460969 3.493363 39 H 10.547374 4.320102 4.530719 4.580852 3.545404 40 H 13.954364 4.494142 6.149998 4.650902 6.435673 41 H 13.020631 5.806952 6.602631 6.115767 5.554165 42 H 11.826292 4.916302 3.578720 2.546580 6.847739 43 H 6.633128 5.144283 4.667003 5.401259 5.926682 44 H 11.023009 6.969159 4.766449 5.190008 7.122302 45 H 4.581112 6.839296 5.926587 7.100991 6.707336 46 H 4.596587 5.578879 4.508452 6.032810 3.829491 47 H 2.676131 8.953292 7.724490 9.146764 8.201862 48 H 2.676032 8.053100 6.719739 8.367528 6.092770 36 37 38 39 40 36 H 0.000000 37 H 1.772113 0.000000 38 H 3.991781 4.822619 0.000000 39 H 3.173326 4.712907 2.411317 0.000000 40 H 4.928170 6.131143 6.056301 4.951034 0.000000 41 H 4.521505 6.288461 4.767772 2.498351 4.300636 42 H 6.422563 7.188677 4.508505 5.360370 4.708917 43 H 6.815393 5.591726 6.666883 8.346692 9.358240 44 H 7.268109 8.339217 3.662124 4.661723 7.158211 45 H 8.004414 6.732514 7.471673 9.320199 11.192060 46 H 5.536551 4.932828 4.396262 6.024119 9.499294 47 H 9.739370 8.529537 8.837632 10.762102 13.295804 48 H 7.854814 7.210846 6.466485 8.092358 11.927874 41 42 43 44 45 41 H 0.000000 42 H 6.247698 0.000000 43 H 10.485680 7.611445 0.000000 44 H 5.809778 4.167935 9.289603 0.000000 45 H 11.663607 9.217426 2.255814 10.084532 0.000000 46 H 8.487496 7.995402 4.794939 7.424270 4.298199 47 H 13.212641 11.109127 4.702563 11.253861 2.452244 48 H 10.530336 10.140698 6.344599 8.963228 4.960013 46 47 48 46 H 0.000000 47 H 4.957989 0.000000 48 H 2.479302 4.306888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738060 0.0624022 0.0594907 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4491203638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000027 -0.000142 -0.000003 Rot= 1.000000 -0.000066 -0.000006 0.000004 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 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1632 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3384 2816. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.20976921 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 -0.000030734 0.000007982 -0.000081954 2 9 -0.000003754 0.000009473 -0.000016514 3 9 -0.000036758 -0.000003135 -0.000003842 4 8 0.000027164 0.000000432 -0.000027414 5 7 -0.000010502 0.000031700 0.000096235 6 7 0.000036275 0.000005338 0.000015431 7 7 0.000000207 0.000023973 -0.000018677 8 7 0.000051048 -0.000024178 -0.000031881 9 7 -0.000039930 -0.000009253 0.000018580 10 6 -0.000011254 -0.000061591 0.000060735 11 6 -0.000004508 0.000032265 -0.000019470 12 6 -0.000010876 -0.000012581 -0.000041527 13 6 -0.000010513 0.000020493 -0.000090575 14 6 -0.000003474 -0.000008975 -0.000013090 15 6 -0.000002021 -0.000015492 0.000082126 16 6 -0.000002631 -0.000021374 0.000074371 17 6 0.000031227 0.000011217 0.000037323 18 6 -0.000042163 0.000006185 -0.000025131 19 6 -0.000014653 0.000003279 -0.000014214 20 6 -0.000053774 -0.000012775 0.000008181 21 6 -0.000002301 -0.000059749 -0.000011740 22 6 0.000030907 -0.000011005 0.000025879 23 6 0.000073603 0.000018306 -0.000008466 24 6 0.000016041 -0.000003913 -0.000005406 25 6 -0.000034347 0.000035750 0.000003887 26 6 0.000016670 0.000015843 -0.000024263 27 6 -0.000008910 -0.000005545 -0.000001642 28 6 -0.000045586 -0.000011814 -0.000000497 29 6 0.000013055 -0.000004198 0.000027901 30 6 -0.000002173 0.000003314 -0.000006203 31 6 0.000052774 0.000018512 -0.000033331 32 1 0.000017157 -0.000017610 0.000006581 33 1 0.000001399 -0.000000134 -0.000002605 34 1 -0.000005551 -0.000005331 0.000014108 35 1 -0.000004855 0.000004003 0.000003477 36 1 -0.000004607 0.000002902 -0.000006181 37 1 -0.000001777 -0.000002070 -0.000007317 38 1 0.000000166 0.000025340 -0.000005041 39 1 0.000003089 0.000001175 0.000002223 40 1 0.000004487 -0.000003163 0.000002521 41 1 0.000002541 0.000005424 0.000002950 42 1 -0.000001499 0.000010423 0.000017888 43 1 0.000006215 -0.000007587 -0.000007521 44 1 -0.000000136 0.000006040 0.000003670 45 1 0.000000398 -0.000005037 0.000011421 46 1 0.000000839 0.000003448 -0.000004388 47 1 0.000006680 -0.000001357 0.000001605 48 1 -0.000002654 0.000005050 -0.000008202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096235 RMS 0.000025981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067169 RMS 0.000012530 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= -9.71D-08 DEPred=-8.99D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.27D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00281 0.00348 0.00417 0.00736 Eigenvalues --- 0.00775 0.00979 0.01279 0.01498 0.01627 Eigenvalues --- 0.01761 0.01792 0.01887 0.02006 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02168 Eigenvalues --- 0.02171 0.02172 0.02184 0.02203 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02277 Eigenvalues --- 0.02407 0.02502 0.02538 0.02906 0.03263 Eigenvalues --- 0.03843 0.04376 0.04831 0.05024 0.05325 Eigenvalues --- 0.05527 0.05602 0.05682 0.05779 0.05947 Eigenvalues --- 0.06640 0.07899 0.08456 0.09347 0.12821 Eigenvalues --- 0.14700 0.15933 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16058 0.16068 0.16126 0.16298 0.17125 Eigenvalues --- 0.17465 0.18881 0.19522 0.21983 0.22339 Eigenvalues --- 0.22649 0.23344 0.23582 0.23906 0.24220 Eigenvalues --- 0.24424 0.24599 0.24800 0.24988 0.25001 Eigenvalues --- 0.25071 0.25220 0.25533 0.25810 0.26193 Eigenvalues --- 0.26891 0.27865 0.28909 0.29347 0.30898 Eigenvalues --- 0.31644 0.32011 0.33380 0.34272 0.34440 Eigenvalues --- 0.34473 0.34505 0.34565 0.34802 0.35227 Eigenvalues --- 0.35392 0.35400 0.35469 0.35487 0.35527 Eigenvalues --- 0.35604 0.35608 0.35864 0.35947 0.36076 Eigenvalues --- 0.37098 0.40208 0.41291 0.41586 0.42318 Eigenvalues --- 0.42858 0.43446 0.45109 0.45809 0.46269 Eigenvalues --- 0.46635 0.46941 0.47455 0.47488 0.47547 Eigenvalues --- 0.48091 0.48360 0.49425 0.50561 0.52243 Eigenvalues --- 0.53043 0.55259 0.56363 0.59459 0.61540 Eigenvalues --- 0.64749 0.72430 1.28136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.44271935D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55430 -1.62862 0.32345 -0.24912 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00305970 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30722 -0.00007 0.00022 -0.00018 0.00004 3.30726 R2 3.23520 0.00002 -0.00011 0.00003 -0.00008 3.23512 R3 2.55509 -0.00002 0.00005 -0.00004 0.00000 2.55510 R4 2.53422 0.00004 -0.00001 0.00006 0.00005 2.53427 R5 2.65693 0.00005 -0.00012 0.00009 -0.00003 2.65690 R6 1.84694 0.00002 -0.00002 0.00002 -0.00000 1.84694 R7 2.55376 0.00006 -0.00007 0.00006 -0.00001 2.55375 R8 2.73990 0.00002 0.00002 0.00001 0.00004 2.73994 R9 2.53607 -0.00004 0.00000 -0.00004 -0.00004 2.53603 R10 2.45489 0.00001 -0.00006 0.00004 -0.00003 2.45486 R11 2.60329 -0.00003 0.00010 -0.00005 0.00005 2.60334 R12 2.50135 0.00000 -0.00003 0.00001 -0.00002 2.50133 R13 2.50300 0.00001 0.00001 0.00002 0.00003 2.50303 R14 2.55796 -0.00004 0.00006 -0.00004 0.00002 2.55798 R15 2.19858 -0.00005 0.00001 -0.00002 -0.00000 2.19858 R16 2.95202 -0.00000 -0.00004 -0.00004 -0.00008 2.95195 R17 2.92389 0.00000 -0.00000 -0.00002 -0.00003 2.92387 R18 2.90093 0.00000 -0.00003 0.00000 -0.00003 2.90091 R19 2.89347 0.00001 -0.00004 0.00002 -0.00002 2.89346 R20 2.84574 0.00001 -0.00005 0.00003 -0.00002 2.84571 R21 2.06758 0.00000 0.00000 0.00001 0.00001 2.06759 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05941 0.00001 -0.00000 0.00002 0.00001 2.05943 R24 2.63793 0.00003 -0.00010 0.00006 -0.00004 2.63789 R25 2.64024 -0.00004 0.00007 -0.00006 0.00001 2.64026 R26 2.06168 -0.00001 0.00002 -0.00001 0.00001 2.06168 R27 2.06541 0.00000 0.00001 0.00001 0.00002 2.06542 R28 2.06568 0.00000 0.00001 0.00000 0.00001 2.06570 R29 2.61795 -0.00000 0.00006 -0.00000 0.00005 2.61801 R30 2.63005 0.00003 -0.00006 0.00004 -0.00002 2.63003 R31 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59600 0.00001 -0.00002 0.00002 0.00000 2.59600 R33 2.77820 0.00001 -0.00004 0.00002 -0.00002 2.77818 R34 2.62125 -0.00000 -0.00006 0.00000 -0.00006 2.62119 R35 2.04741 -0.00000 -0.00001 -0.00000 -0.00001 2.04740 R36 2.61979 -0.00003 0.00007 -0.00005 0.00002 2.61982 R37 2.04877 -0.00000 -0.00000 -0.00001 -0.00001 2.04876 R38 2.04305 0.00001 -0.00000 0.00001 0.00000 2.04305 R39 2.04218 -0.00000 -0.00001 -0.00000 -0.00002 2.04216 R40 2.65266 -0.00001 0.00002 -0.00000 0.00002 2.65268 R41 2.65173 -0.00000 -0.00002 -0.00001 -0.00003 2.65169 R42 2.04372 0.00001 -0.00001 0.00001 0.00000 2.04372 R43 2.61729 -0.00002 0.00004 -0.00003 0.00001 2.61731 R44 2.05006 0.00001 -0.00001 0.00002 0.00000 2.05006 R45 2.61887 0.00000 0.00001 0.00001 0.00002 2.61888 R46 2.04862 0.00000 0.00001 0.00000 0.00001 2.04863 R47 2.65182 0.00000 -0.00004 0.00000 -0.00003 2.65179 R48 2.04983 0.00001 -0.00002 0.00001 -0.00001 2.04982 R49 2.64968 -0.00001 0.00000 -0.00002 -0.00001 2.64967 R50 2.05009 0.00001 -0.00002 0.00001 -0.00001 2.05008 R51 2.69954 0.00002 0.00000 0.00002 0.00002 2.69956 A1 1.56319 0.00001 -0.00006 0.00004 -0.00002 1.56317 A2 1.86943 0.00001 0.00012 -0.00000 0.00012 1.86954 A3 2.09804 0.00000 -0.00003 -0.00003 -0.00005 2.09798 A4 1.91029 -0.00001 0.00000 -0.00000 -0.00000 1.91029 A5 2.27454 0.00001 0.00004 0.00002 0.00005 2.27459 A6 1.95669 0.00001 0.00004 -0.00002 0.00002 1.95671 A7 1.79369 0.00001 -0.00000 0.00002 0.00001 1.79371 A8 1.79175 0.00005 -0.00008 0.00006 -0.00002 1.79173 A9 1.87361 -0.00001 0.00006 -0.00002 0.00004 1.87365 A10 1.90501 0.00000 0.00016 -0.00008 0.00008 1.90509 A11 1.93147 0.00001 -0.00001 -0.00003 -0.00004 1.93142 A12 1.91886 0.00002 -0.00011 0.00010 -0.00001 1.91885 A13 1.90835 0.00001 -0.00006 0.00008 0.00002 1.90837 A14 1.92586 -0.00002 -0.00003 -0.00005 -0.00008 1.92577 A15 1.94270 -0.00002 0.00003 -0.00004 -0.00001 1.94269 A16 1.97245 0.00000 0.00003 0.00004 0.00007 1.97252 A17 1.85437 0.00002 -0.00006 0.00009 0.00004 1.85441 A18 1.91993 0.00002 -0.00004 0.00006 0.00001 1.91995 A19 1.89872 -0.00000 -0.00001 -0.00006 -0.00007 1.89865 A20 1.87185 -0.00002 0.00006 -0.00010 -0.00004 1.87181 A21 1.94716 0.00002 0.00002 -0.00002 0.00000 1.94717 A22 1.89196 -0.00000 -0.00005 -0.00001 -0.00007 1.89189 A23 1.87699 -0.00001 0.00006 -0.00001 0.00005 1.87704 A24 1.89627 -0.00000 0.00007 0.00001 0.00008 1.89635 A25 1.94524 -0.00001 -0.00007 0.00003 -0.00005 1.94519 A26 1.90520 0.00000 -0.00003 0.00001 -0.00002 1.90518 A27 2.14831 -0.00003 0.00012 -0.00008 0.00003 2.14834 A28 2.10596 0.00002 -0.00006 0.00004 -0.00002 2.10594 A29 2.02890 0.00001 -0.00006 0.00005 -0.00001 2.02889 A30 1.92654 -0.00001 0.00005 -0.00001 0.00004 1.92658 A31 1.93099 -0.00000 0.00003 -0.00002 0.00001 1.93100 A32 1.91956 0.00001 0.00000 0.00002 0.00002 1.91958 A33 1.89936 0.00000 -0.00002 -0.00001 -0.00003 1.89934 A34 1.89612 0.00000 -0.00005 0.00002 -0.00004 1.89609 A35 1.89047 -0.00000 -0.00002 0.00000 -0.00001 1.89046 A36 1.98165 -0.00000 -0.00002 0.00002 -0.00001 1.98164 A37 2.10830 -0.00001 -0.00011 -0.00003 -0.00014 2.10816 A38 2.19284 0.00001 0.00014 0.00001 0.00015 2.19299 A39 2.08305 0.00001 -0.00001 0.00002 0.00001 2.08306 A40 2.04171 0.00001 -0.00006 0.00003 -0.00003 2.04169 A41 2.15842 -0.00002 0.00007 -0.00006 0.00002 2.15844 A42 2.13464 -0.00001 0.00001 -0.00001 -0.00000 2.13464 A43 2.05674 -0.00000 0.00002 0.00001 0.00003 2.05677 A44 2.09177 0.00001 -0.00003 0.00001 -0.00002 2.09174 A45 2.00019 0.00000 -0.00009 0.00002 -0.00007 2.00012 A46 2.07758 -0.00000 -0.00004 -0.00000 -0.00004 2.07754 A47 2.20542 -0.00000 0.00013 -0.00002 0.00011 2.20553 A48 2.04872 -0.00000 -0.00002 -0.00000 -0.00002 2.04870 A49 2.11037 -0.00000 -0.00004 -0.00002 -0.00006 2.11030 A50 2.12410 0.00001 0.00006 0.00002 0.00008 2.12418 A51 2.06646 -0.00000 0.00003 -0.00003 0.00000 2.06647 A52 2.12109 -0.00000 -0.00001 -0.00001 -0.00002 2.12107 A53 2.09563 0.00001 -0.00002 0.00004 0.00001 2.09564 A54 1.92709 -0.00002 0.00004 -0.00003 0.00001 1.92710 A55 2.14392 0.00002 -0.00009 0.00008 -0.00002 2.14391 A56 2.21216 -0.00000 0.00006 -0.00005 0.00001 2.21216 A57 1.92304 -0.00002 0.00014 -0.00007 0.00007 1.92310 A58 2.10586 0.00002 -0.00018 0.00005 -0.00013 2.10573 A59 2.25428 0.00001 0.00005 0.00002 0.00006 2.25434 A60 2.06909 -0.00001 0.00006 -0.00004 0.00002 2.06911 A61 2.08488 -0.00000 -0.00003 -0.00001 -0.00003 2.08484 A62 2.12922 0.00002 -0.00004 0.00005 0.00001 2.12923 A63 2.12519 0.00000 0.00011 -0.00000 0.00011 2.12530 A64 2.08600 0.00000 -0.00004 0.00001 -0.00003 2.08598 A65 2.07199 -0.00000 -0.00007 -0.00001 -0.00008 2.07191 A66 2.00193 -0.00003 0.00004 -0.00005 -0.00001 2.00192 A67 2.12293 0.00002 0.00002 0.00002 0.00004 2.12297 A68 2.15832 0.00002 -0.00006 0.00003 -0.00004 2.15829 A69 2.10987 0.00000 0.00002 0.00001 0.00002 2.10990 A70 2.10161 -0.00000 0.00012 -0.00000 0.00012 2.10173 A71 2.07168 -0.00000 -0.00014 -0.00000 -0.00014 2.07154 A72 2.11072 -0.00000 0.00008 -0.00001 0.00006 2.11079 A73 2.07392 0.00001 -0.00004 0.00003 -0.00001 2.07391 A74 2.09854 -0.00000 -0.00003 -0.00002 -0.00006 2.09849 A75 2.09120 0.00001 0.00002 0.00002 0.00004 2.09124 A76 2.09853 -0.00001 -0.00003 -0.00001 -0.00005 2.09848 A77 2.09345 -0.00001 0.00002 -0.00001 0.00001 2.09346 A78 2.09034 0.00001 -0.00002 0.00002 0.00000 2.09034 A79 2.09983 -0.00001 0.00002 -0.00003 -0.00001 2.09981 A80 2.09301 -0.00000 0.00000 0.00001 0.00001 2.09303 A81 2.09223 -0.00002 -0.00001 -0.00003 -0.00004 2.09219 A82 2.09486 0.00001 -0.00000 0.00003 0.00003 2.09490 A83 2.09609 0.00000 0.00002 -0.00000 0.00001 2.09610 A84 3.14158 -0.00000 -0.00007 0.00000 -0.00007 3.14151 A85 3.14136 -0.00000 0.00043 -0.00053 -0.00010 3.14126 D1 0.00680 -0.00000 -0.00011 0.00013 0.00002 0.00682 D2 3.11963 -0.00000 0.00000 0.00003 0.00004 3.11967 D3 -0.00425 0.00000 0.00018 -0.00009 0.00009 -0.00416 D4 3.13363 0.00000 0.00059 -0.00001 0.00058 3.13421 D5 -2.80511 -0.00000 0.00095 -0.00004 0.00091 -2.80420 D6 -0.72595 0.00001 0.00094 0.00003 0.00097 -0.72498 D7 1.39672 -0.00001 0.00100 -0.00011 0.00089 1.39761 D8 3.11545 -0.00001 0.00038 -0.00040 -0.00002 3.11542 D9 -0.00158 0.00000 -0.00013 0.00007 -0.00005 -0.00163 D10 -0.98005 -0.00000 -0.00033 -0.00003 -0.00036 -0.98041 D11 1.10723 0.00000 -0.00027 -0.00004 -0.00030 1.10693 D12 -3.11820 0.00000 -0.00030 -0.00004 -0.00034 -3.11854 D13 2.13116 -0.00001 0.00029 -0.00062 -0.00033 2.13084 D14 -2.06474 -0.00001 0.00036 -0.00063 -0.00027 -2.06501 D15 -0.00699 -0.00001 0.00033 -0.00063 -0.00030 -0.00729 D16 -0.00333 -0.00000 0.00004 0.00006 0.00009 -0.00324 D17 -3.13863 0.00000 -0.00009 0.00006 -0.00004 -3.13867 D18 -3.11708 0.00001 -0.00054 0.00060 0.00006 -3.11702 D19 0.03080 0.00001 -0.00067 0.00060 -0.00007 0.03074 D20 -0.00730 -0.00000 0.00001 -0.00013 -0.00013 -0.00743 D21 -3.11849 -0.00000 -0.00011 -0.00003 -0.00014 -3.11863 D22 0.00398 0.00000 0.00014 0.00007 0.00021 0.00419 D23 -3.13455 0.00000 -0.00021 0.00006 -0.00015 -3.13470 D24 0.00608 0.00000 0.00019 -0.00019 -0.00000 0.00608 D25 -3.14002 -0.00000 0.00001 0.00001 0.00002 -3.14000 D26 0.00654 0.00000 0.00007 -0.00016 -0.00009 0.00645 D27 3.14154 -0.00000 0.00021 -0.00016 0.00005 3.14158 D28 -0.00802 -0.00000 -0.00017 0.00022 0.00006 -0.00797 D29 3.13818 -0.00000 0.00002 0.00002 0.00004 3.13822 D30 -0.92518 -0.00001 0.00022 0.00007 0.00030 -0.92488 D31 1.24558 0.00001 0.00021 0.00015 0.00036 1.24594 D32 -2.98954 -0.00000 0.00025 0.00011 0.00036 -2.98917 D33 -2.99542 -0.00001 0.00006 0.00012 0.00018 -2.99524 D34 -0.82466 0.00000 0.00004 0.00020 0.00024 -0.82442 D35 1.22340 -0.00000 0.00009 0.00016 0.00025 1.22365 D36 1.17094 0.00000 0.00021 0.00007 0.00028 1.17122 D37 -2.94148 0.00001 0.00019 0.00015 0.00034 -2.94114 D38 -0.89342 0.00001 0.00024 0.00011 0.00035 -0.89307 D39 1.15670 0.00001 -0.00066 0.00028 -0.00038 1.15632 D40 -0.92803 0.00000 -0.00065 0.00030 -0.00035 -0.92838 D41 -3.02797 0.00000 -0.00062 0.00027 -0.00035 -3.02832 D42 -3.07566 0.00000 -0.00055 0.00026 -0.00029 -3.07595 D43 1.12280 -0.00000 -0.00054 0.00028 -0.00026 1.12254 D44 -0.97715 -0.00000 -0.00051 0.00025 -0.00026 -0.97741 D45 -0.96936 0.00001 -0.00072 0.00040 -0.00032 -0.96968 D46 -3.05409 0.00000 -0.00071 0.00042 -0.00029 -3.05438 D47 1.12915 0.00000 -0.00068 0.00039 -0.00029 1.12886 D48 -3.09983 0.00001 -0.00070 0.00044 -0.00026 -3.10009 D49 0.04717 0.00000 -0.00063 0.00032 -0.00032 0.04685 D50 1.12309 0.00001 -0.00073 0.00044 -0.00029 1.12279 D51 -2.01310 0.00001 -0.00067 0.00031 -0.00036 -2.01345 D52 -0.98949 -0.00000 -0.00053 0.00029 -0.00024 -0.98973 D53 2.15751 -0.00000 -0.00047 0.00017 -0.00031 2.15721 D54 1.12720 -0.00000 -0.00038 0.00014 -0.00024 1.12696 D55 -0.97621 0.00000 -0.00041 0.00017 -0.00024 -0.97644 D56 -3.06400 -0.00000 -0.00041 0.00017 -0.00024 -3.06424 D57 -1.07289 -0.00001 -0.00040 0.00007 -0.00033 -1.07322 D58 3.10690 -0.00000 -0.00043 0.00010 -0.00033 3.10657 D59 1.01910 -0.00000 -0.00043 0.00010 -0.00033 1.01877 D60 -3.11850 0.00000 -0.00044 0.00019 -0.00025 -3.11875 D61 1.06128 0.00001 -0.00047 0.00022 -0.00024 1.06103 D62 -1.02652 0.00001 -0.00047 0.00022 -0.00025 -1.02677 D63 1.93116 0.00001 0.00056 0.00020 0.00076 1.93192 D64 -1.24288 0.00001 0.00068 0.00009 0.00077 -1.24211 D65 -2.16889 -0.00000 0.00058 0.00022 0.00081 -2.16808 D66 0.94026 -0.00000 0.00071 0.00011 0.00082 0.94108 D67 -0.10661 -0.00000 0.00058 0.00013 0.00071 -0.10590 D68 3.00254 -0.00000 0.00070 0.00002 0.00072 3.00326 D69 -0.00097 0.00000 -0.00001 -0.00003 -0.00004 -0.00101 D70 -3.14142 -0.00000 0.00003 -0.00007 -0.00004 -3.14146 D71 3.13544 0.00001 -0.00007 0.00009 0.00002 3.13546 D72 -0.00501 0.00000 -0.00003 0.00005 0.00002 -0.00499 D73 3.14086 0.00000 -0.00002 0.00007 0.00005 3.14091 D74 0.00755 0.00000 -0.00006 0.00011 0.00005 0.00760 D75 0.00432 -0.00000 0.00004 -0.00005 -0.00001 0.00431 D76 -3.12899 -0.00000 0.00000 -0.00001 -0.00001 -3.12900 D77 -3.13833 -0.00001 0.00004 -0.00006 -0.00002 -3.13834 D78 0.00327 -0.00000 0.00006 -0.00006 -0.00000 0.00326 D79 0.00215 -0.00000 0.00001 -0.00002 -0.00001 0.00214 D80 -3.13944 0.00000 0.00002 -0.00002 0.00000 -3.13944 D81 -0.00090 0.00000 -0.00003 0.00002 -0.00001 -0.00090 D82 -3.14096 0.00000 -0.00000 0.00001 0.00001 -3.14095 D83 3.13226 -0.00000 0.00001 -0.00002 -0.00001 3.13225 D84 -0.00781 -0.00000 0.00004 -0.00003 0.00000 -0.00780 D85 0.00120 -0.00000 -0.00022 0.00003 -0.00019 0.00102 D86 -3.13627 -0.00000 -0.00068 -0.00005 -0.00073 -3.13700 D87 3.13948 -0.00000 0.00016 0.00004 0.00020 3.13967 D88 0.00200 -0.00000 -0.00030 -0.00005 -0.00035 0.00165 D89 -3.05837 -0.00001 -0.00542 -0.00021 -0.00563 -3.06400 D90 0.08359 -0.00001 -0.00542 -0.00019 -0.00561 0.07798 D91 0.08668 -0.00001 -0.00581 -0.00022 -0.00603 0.08065 D92 -3.05455 -0.00001 -0.00581 -0.00020 -0.00601 -3.06056 D93 -3.14150 0.00000 -0.00001 0.00002 0.00000 -3.14150 D94 0.00164 -0.00000 0.00001 -0.00001 0.00000 0.00165 D95 0.00009 0.00000 -0.00003 0.00002 -0.00001 0.00008 D96 -3.13995 -0.00000 -0.00001 -0.00001 -0.00001 -3.13996 D97 3.14092 -0.00000 0.00002 -0.00002 0.00001 3.14093 D98 -0.00224 0.00000 0.00000 0.00001 0.00001 -0.00223 D99 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D100 3.13785 0.00000 -0.00002 0.00002 -0.00000 3.13784 D101 -3.13734 0.00000 -0.00033 0.00001 -0.00031 -3.13765 D102 0.01044 -0.00000 -0.00073 0.00000 -0.00073 0.00971 D103 0.00389 -0.00000 -0.00032 -0.00001 -0.00033 0.00356 D104 -3.13151 -0.00000 -0.00073 -0.00002 -0.00075 -3.13226 D105 3.13819 -0.00000 0.00026 -0.00001 0.00025 3.13844 D106 -0.00155 -0.00000 0.00021 -0.00002 0.00019 -0.00137 D107 -0.00305 0.00000 0.00025 0.00001 0.00026 -0.00278 D108 3.14039 0.00000 0.00020 0.00000 0.00021 3.14060 D109 -0.00208 0.00000 0.00017 -0.00000 0.00017 -0.00191 D110 -3.14065 -0.00000 -0.00003 -0.00001 -0.00004 -3.14069 D111 3.13343 0.00000 0.00058 0.00001 0.00058 3.13401 D112 -0.00515 0.00000 0.00037 0.00000 0.00038 -0.00477 D113 0.00041 -0.00000 -0.00004 -0.00000 -0.00004 0.00037 D114 -3.14001 -0.00000 -0.00010 -0.00001 -0.00011 -3.14011 D115 3.14013 -0.00000 0.00001 0.00001 0.00002 3.14015 D116 -0.00029 -0.00000 -0.00005 -0.00000 -0.00005 -0.00033 D117 -0.00063 0.00000 0.00005 0.00001 0.00006 -0.00057 D118 -3.14109 -0.00000 -0.00005 0.00001 -0.00003 -3.14112 D119 3.13795 0.00000 0.00025 0.00002 0.00027 3.13822 D120 -0.00251 0.00000 0.00016 0.00002 0.00018 -0.00233 D121 0.00146 -0.00000 -0.00012 -0.00001 -0.00013 0.00133 D122 -3.14127 0.00000 -0.00002 -0.00001 -0.00003 -3.14130 D123 -3.14130 -0.00000 -0.00006 -0.00000 -0.00006 -3.14136 D124 -0.00085 0.00000 0.00004 -0.00000 0.00003 -0.00082 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.019970 0.000006 NO RMS Displacement 0.003060 0.000004 NO Predicted change in Energy=-1.206641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752334 -1.708584 2.571691 2 9 0 -3.570894 -1.134531 1.736261 3 9 0 -7.009450 -1.119545 -1.436787 4 8 0 -0.872013 0.279629 -1.260411 5 7 0 -2.127558 2.043686 0.717084 6 7 0 1.548977 -1.019050 0.235794 7 7 0 -1.818186 2.738318 -0.400066 8 7 0 -3.476054 3.769065 0.727263 9 7 0 8.652377 0.948502 -1.669745 10 6 0 -1.560810 -0.213029 -0.138092 11 6 0 -0.887824 -1.563661 0.265701 12 6 0 -1.437542 0.805097 1.020435 13 6 0 -3.037689 -0.461632 -0.475045 14 6 0 -0.807412 -2.523050 -0.924900 15 6 0 0.477602 -1.382340 0.874329 16 6 0 -3.969466 -0.905881 0.464637 17 6 0 -3.517763 -0.253419 -1.770516 18 6 0 2.651861 -0.968987 1.059808 19 6 0 -5.304593 -1.134209 0.173758 20 6 0 -4.849188 -0.468721 -2.113918 21 6 0 -3.116575 2.670016 1.373243 22 6 0 2.405043 -1.311811 2.366992 23 6 0 -5.721669 -0.906079 -1.129309 24 6 0 3.947459 -0.565558 0.494113 25 6 0 -2.657188 3.760898 -0.350554 26 6 0 5.125045 -0.582890 1.257967 27 6 0 4.018199 -0.150142 -0.844335 28 6 0 6.335269 -0.194516 0.707694 29 6 0 5.223329 0.239931 -1.406560 30 6 0 6.391660 0.220702 -0.631548 31 6 0 7.637636 0.621670 -1.203837 32 1 0 -1.528767 -2.007650 1.033273 33 1 0 -0.379431 1.029283 1.177692 34 1 0 -1.860752 0.410944 1.944125 35 1 0 -0.154460 -2.115371 -1.698026 36 1 0 -1.799182 -2.689922 -1.352848 37 1 0 -0.406224 -3.487067 -0.601433 38 1 0 -1.069604 1.234773 -1.322767 39 1 0 -2.813383 0.080273 -2.524007 40 1 0 -5.990199 -1.477447 0.939247 41 1 0 -5.208101 -0.303652 -3.123539 42 1 0 -3.530940 2.300109 2.300780 43 1 0 3.088285 -1.349239 3.203425 44 1 0 -2.669319 4.522426 -1.118377 45 1 0 5.103716 -0.907342 2.292939 46 1 0 3.110048 -0.136931 -1.436225 47 1 0 7.238924 -0.212842 1.307431 48 1 0 5.266067 0.560590 -2.442061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440471 0.000000 3 F 8.755578 4.678902 0.000000 4 O 4.612645 4.273623 6.297375 0.000000 5 N 5.080637 3.636345 6.203068 2.932367 0.000000 6 N 2.562520 5.336461 8.720911 3.128320 4.809251 7 N 5.934126 4.757609 6.550352 2.771388 1.351388 8 N 7.161412 5.007228 6.408316 4.786235 2.189859 9 N 9.352035 12.858782 15.799491 9.556618 11.095196 10 C 3.863967 2.898759 5.674157 1.405971 2.478969 11 C 2.833498 3.089590 6.369459 2.393112 3.841046 12 C 3.677029 2.970818 6.386576 2.407945 1.449912 13 C 5.020136 2.372125 4.139164 2.420004 2.919953 14 C 3.914372 4.080025 6.379431 2.823429 5.029311 15 C 1.750128 4.146644 7.840043 3.023362 4.306883 16 C 5.232534 1.352098 3.592014 3.738374 3.486588 17 C 6.261469 3.616168 3.612953 2.746696 3.660261 18 C 2.537911 6.261603 9.979808 4.400016 5.660080 19 C 6.539599 2.333909 2.345337 4.868629 4.526342 20 C 7.407377 4.111109 2.355591 4.135991 4.661977 21 C 5.964635 3.848736 6.116495 4.205727 1.342009 22 C 1.711952 6.011745 10.155707 5.140995 5.875885 23 C 7.500275 3.590197 1.341078 4.994222 5.002790 24 C 3.978902 7.641486 11.139530 5.198077 6.615414 25 C 7.076693 5.399527 6.628786 4.016706 2.090258 26 C 4.702516 8.726536 12.441690 6.561316 7.732509 27 C 4.976328 8.076066 11.086018 4.926662 6.709787 28 C 6.077503 10.003682 13.547546 7.486198 8.753803 29 C 6.293884 9.439535 12.308126 6.097222 7.861229 30 C 6.766453 10.329360 13.492013 7.291083 8.815847 31 C 8.190975 11.720050 14.752059 8.516708 10.053411 32 H 2.767597 2.329552 6.076826 3.305141 4.107535 33 H 3.274147 3.896092 7.443797 2.597877 2.072950 34 H 3.422639 2.314366 6.346814 3.356173 2.059772 35 H 4.383860 4.942509 6.931868 2.538191 5.198425 36 H 4.782809 3.885975 5.442428 3.112302 5.176823 37 H 3.817587 4.584144 7.064388 3.852169 5.940598 38 H 5.210528 4.607353 6.390429 0.977358 2.436103 39 H 6.471513 4.494381 4.497620 2.324938 3.850976 40 H 6.941185 2.570187 2.610077 5.841373 5.231417 41 H 8.362790 5.195042 2.599168 4.755325 5.454367 42 H 5.872772 3.480953 6.145199 4.882040 2.131509 43 H 2.446402 6.822267 11.115241 6.185710 6.700660 44 H 8.009356 6.400232 7.125304 4.609969 3.131545 45 H 4.433307 8.695422 12.676146 7.052981 7.967635 46 H 4.908390 7.462899 10.167093 4.007648 6.068306 47 H 6.775798 10.857512 14.538535 8.521950 9.652534 48 H 7.117629 9.920872 12.430678 6.257097 8.175907 6 7 8 9 10 6 N 0.000000 7 N 5.085265 0.000000 8 N 6.958342 2.254293 0.000000 9 N 7.613188 10.698047 12.680697 0.000000 10 C 3.234229 2.974109 4.502674 10.392512 0.000000 11 C 2.497098 4.451499 5.945582 10.053475 1.562103 12 C 3.586428 2.429003 3.609237 10.443376 1.547243 13 C 4.674774 3.425272 4.420013 11.835262 1.535094 14 C 3.026846 5.383225 7.031502 10.104161 2.553992 15 C 1.299058 4.886159 6.495383 8.873110 2.558791 16 C 5.524345 4.319248 4.708243 12.934653 2.577780 17 C 5.503028 3.703672 4.735084 12.229762 2.548745 18 C 1.377628 5.988044 7.753133 6.865378 4.444438 19 C 6.854818 5.242211 5.262321 14.231416 3.868040 20 C 6.838167 4.733853 5.283620 13.583007 3.844827 21 C 6.055606 2.198887 1.324547 12.277280 3.607836 22 C 2.315289 6.472698 7.943004 7.773894 4.817755 23 C 7.398551 5.389861 5.508777 14.503267 4.333079 24 C 2.454608 6.705060 8.599528 5.395453 5.555627 25 C 6.394023 1.323649 1.353624 11.728431 4.127867 26 C 3.744774 7.873243 9.654018 4.833087 6.840061 27 C 2.831738 6.527172 8.601973 4.833624 5.623885 28 C 4.879666 8.735415 10.581702 3.511082 7.941269 29 C 4.217015 7.539091 9.627422 3.511369 6.916554 30 C 5.073544 8.590317 10.573979 2.591985 7.979562 31 C 6.468096 9.723108 11.711079 1.163438 9.297524 32 H 3.329536 4.966129 6.103770 10.940788 2.143312 33 H 2.966748 2.734984 4.159131 9.470373 2.161084 34 H 4.073024 3.303591 3.920068 11.129910 2.194296 35 H 2.800585 5.292540 7.179248 9.324618 2.833747 36 H 4.065190 5.511257 6.989799 11.071298 2.769017 37 H 3.258046 6.386674 7.990040 10.142673 3.502439 38 H 3.790224 1.916351 4.051699 9.732382 1.934132 39 H 5.277803 3.544961 4.961561 11.530275 2.710638 40 H 7.585786 6.080471 5.821662 15.069741 4.730634 41 H 7.579908 5.306826 5.866488 13.992650 4.714216 42 H 6.409879 3.228021 2.153323 12.885074 4.018130 43 H 3.359364 7.332580 8.684409 7.745097 5.837019 44 H 7.094770 2.103197 2.150526 11.885190 4.961279 45 H 4.108588 8.273805 9.896089 5.633828 7.127965 46 H 2.451678 5.798981 7.957024 5.652443 4.848490 47 H 5.845842 9.677610 11.445652 3.494302 8.917671 48 H 4.845919 7.687580 9.836850 3.494859 7.246587 11 12 13 14 15 11 C 0.000000 12 C 2.546140 0.000000 13 C 2.526874 2.530126 0.000000 14 C 1.531151 3.906144 3.070171 0.000000 15 C 1.505887 2.911015 3.876311 2.487912 0.000000 16 C 3.157336 3.105962 1.395911 3.813744 4.491245 17 C 3.574841 3.638294 1.397164 3.634872 4.922663 18 C 3.676087 4.457818 5.914741 4.280274 2.220960 19 C 4.438550 4.408158 2.451971 4.833278 5.829765 20 C 4.749093 4.804801 2.442843 4.687215 6.175679 21 C 4.911008 2.534077 3.637253 6.130386 5.439541 22 C 3.914311 4.589115 6.198654 4.756419 2.438861 23 C 5.073906 5.089526 2.798096 5.177480 6.532408 24 C 4.942504 5.581572 7.052827 5.334245 3.584913 25 C 5.644586 3.479067 4.241467 6.575679 6.146556 26 C 6.172609 6.711965 8.345553 6.612350 4.731281 27 C 5.224871 5.844225 7.072408 5.378076 4.124069 28 C 7.364984 7.843062 9.451061 7.687998 5.979210 29 C 6.587533 7.111745 8.342921 6.651007 5.509640 30 C 7.548503 8.022903 9.455300 7.709790 6.309793 31 C 8.922931 9.345581 10.754871 9.015869 7.720163 32 H 1.094121 2.814256 2.634775 2.149519 2.107557 33 H 2.795273 1.092972 3.467089 4.150076 2.577297 34 H 2.768169 1.089801 2.828242 4.236644 3.135001 35 H 2.167586 4.191117 3.541686 1.090996 2.748427 36 H 2.172266 4.240097 2.696241 1.092975 3.442940 37 H 2.164105 4.702845 4.011713 1.093120 2.718253 38 H 3.222965 2.410517 2.733090 3.787912 3.751048 39 H 3.767329 3.870579 2.131248 3.654908 4.951617 40 H 5.147361 5.093456 3.427742 5.606212 6.468827 41 H 5.633769 5.711301 3.427851 5.396833 7.033757 42 H 5.104540 2.873441 3.946609 6.409796 5.627042 43 H 4.948297 5.467149 7.200455 5.796323 3.498778 44 H 6.490751 4.462099 5.038890 7.289916 6.981422 45 H 6.359167 6.880390 8.610625 6.921447 4.861996 46 H 4.573302 5.253872 6.230888 4.615356 3.717455 47 H 8.303851 8.740688 10.433019 8.663941 6.875374 48 H 7.050872 7.548976 8.594560 6.978378 6.140262 16 17 18 19 20 16 C 0.000000 17 C 2.371845 0.000000 18 C 6.648322 6.825469 0.000000 19 C 1.385391 2.783659 8.007343 0.000000 20 C 2.759341 1.391752 8.160180 2.425640 0.000000 21 C 3.786822 4.311686 6.827550 4.549540 5.001390 22 C 6.664691 7.301972 1.373745 8.017500 8.568152 23 C 2.368729 2.386276 8.655183 1.387075 1.386348 24 C 7.924292 7.807401 1.470150 9.275045 9.175631 25 C 4.915835 4.344148 7.248927 5.589788 5.079763 26 C 9.134759 9.163972 2.510972 10.500324 10.529386 27 C 8.129413 7.593366 2.482569 9.429706 8.963476 28 C 10.332119 10.160080 3.780382 11.689931 11.538144 29 C 9.451018 8.762564 3.762565 10.734188 10.122161 30 C 10.479683 9.985925 4.273423 11.801976 11.359111 31 C 11.825483 11.204010 5.701950 13.133247 12.567338 32 H 2.737564 3.859360 4.307804 3.969701 4.826832 33 H 4.140249 4.492926 3.632590 5.472276 5.749560 34 H 2.893025 4.121361 4.801031 4.169142 5.115884 35 H 4.549093 3.844987 4.098205 5.566877 4.992483 36 H 3.346071 3.010734 5.347364 4.127793 3.849091 37 H 4.527220 4.637338 4.295617 5.489161 5.580139 38 H 4.023234 2.899771 4.937866 5.078070 4.220553 39 H 3.352763 1.084089 6.619182 3.867690 2.148038 40 H 2.152975 3.867040 8.657844 1.083439 3.411927 41 H 3.843423 2.165741 8.928721 3.401662 1.084159 42 H 3.720497 4.805843 7.103100 4.411871 5.375291 43 H 7.583494 8.341509 2.220395 8.925555 9.594422 44 H 5.801968 4.894266 7.950790 6.372739 5.536649 45 H 9.255557 9.553490 2.745179 10.624279 10.893717 46 H 7.370487 6.637258 2.670661 8.625126 7.994923 47 H 11.261377 11.188463 4.655558 12.628300 12.565570 48 H 9.792574 8.846991 4.629986 11.020604 10.172785 21 22 23 24 25 21 C 0.000000 22 C 6.879735 0.000000 23 C 5.083083 8.856195 0.000000 24 C 7.819360 2.538428 9.810377 0.000000 25 C 2.091061 7.664439 5.637214 7.940596 0.000000 26 C 8.861094 3.026495 11.111019 1.403738 9.056434 27 C 7.985984 3.776819 9.773315 1.403216 7.752474 28 C 9.898780 4.410021 12.216818 2.425886 9.880763 29 C 9.120669 4.958863 11.008323 2.426770 8.695683 30 C 10.021221 5.218520 12.175802 2.803469 9.720782 31 C 11.246783 6.623382 13.446584 4.232015 10.796586 32 H 4.951491 4.211634 4.844651 5.688531 6.038581 33 H 3.197218 3.827329 6.132487 4.661843 3.871103 34 H 2.646961 4.619925 5.107566 6.065592 4.137880 35 H 6.411454 4.870435 5.725350 4.902360 6.527623 36 H 6.155975 5.780304 4.314855 6.399068 6.584364 37 H 7.011064 4.631038 5.932462 5.356304 7.593601 38 H 3.676748 5.672088 5.124683 5.631445 3.137982 39 H 4.689056 7.286408 3.372862 7.432035 4.277300 40 H 5.064337 8.517393 2.162751 9.989332 6.341357 41 H 5.782579 9.440459 2.145606 9.847856 5.542307 42 H 1.081136 6.948831 5.181163 8.209906 3.150702 43 H 7.616053 1.080667 9.827729 2.948340 8.470817 44 H 3.136818 8.481466 6.227811 8.501145 1.081491 45 H 9.012021 2.729819 11.353446 2.165531 9.434626 46 H 7.385316 4.042503 8.870457 2.147366 7.045053 47 H 10.749491 5.069201 13.205879 3.408758 10.792246 48 H 9.448540 5.900706 11.162651 3.409994 8.797406 26 27 28 29 30 26 C 0.000000 27 C 2.414964 0.000000 28 C 1.385019 2.789188 0.000000 29 C 2.790411 1.385854 2.428008 0.000000 30 C 2.412539 2.411663 1.403266 1.402145 0.000000 31 C 3.718139 3.718233 2.452808 2.452693 1.428547 32 H 6.808351 6.143662 8.076913 7.522978 8.394662 33 H 5.736270 4.981846 6.841474 6.220317 7.055128 34 H 7.089420 6.530880 8.310842 7.838401 8.647114 35 H 6.241760 4.690629 7.182879 5.878181 7.031807 36 H 7.694209 6.367966 8.754552 7.609375 8.722494 37 H 6.518170 5.547034 7.615932 6.799309 7.743364 38 H 6.952536 5.294585 7.810108 6.371635 7.561520 39 H 8.818263 7.038815 9.706556 8.115597 9.398614 40 H 11.155737 10.252363 12.394220 11.584274 12.596093 41 H 11.227175 9.504891 12.163044 10.585755 11.876002 42 H 9.182876 8.537270 10.300639 9.727586 10.553695 43 H 2.918988 4.322839 4.254993 5.323141 5.299437 44 H 9.615788 8.162775 10.327957 8.984248 10.042071 45 H 1.084847 3.405024 2.130222 3.875156 3.388792 46 H 3.393782 1.084088 3.873209 2.146825 3.397703 47 H 2.146594 3.873899 1.084718 3.410773 2.159967 48 H 3.875260 2.148266 3.410914 1.084856 2.158805 31 32 33 34 35 31 C 0.000000 32 H 9.794944 0.000000 33 H 8.373243 3.250353 0.000000 34 H 10.008668 2.605660 1.778784 0.000000 35 H 8.273596 3.059464 4.267226 4.749628 0.000000 36 H 10.002119 2.496436 4.717183 4.526499 1.776054 37 H 9.052529 2.474074 4.854217 4.877500 1.774105 38 H 8.729609 4.034236 2.602088 3.460808 3.493103 39 H 10.547975 4.320174 4.530709 4.580508 3.545838 40 H 13.954103 4.493810 6.149900 4.650606 6.435682 41 H 13.021307 5.806909 6.602527 6.115276 5.554610 42 H 11.825252 4.916509 3.578874 2.546699 6.847447 43 H 6.633629 5.143951 4.667549 5.401578 5.926768 44 H 11.020732 6.969387 4.766295 5.190085 7.121858 45 H 4.581056 6.840122 5.921080 7.096715 6.710854 46 H 4.596578 5.578227 4.513212 6.036206 3.826197 47 H 2.676163 8.953709 7.720041 9.143226 8.204543 48 H 2.676055 8.052551 6.722643 8.369741 6.090688 36 37 38 39 40 36 H 0.000000 37 H 1.772116 0.000000 38 H 3.992044 4.822464 0.000000 39 H 3.173988 4.713451 2.411766 0.000000 40 H 4.928328 6.131317 6.056822 4.951038 0.000000 41 H 4.522207 6.289131 4.768299 2.498301 4.300662 42 H 6.422492 7.188748 4.508127 5.359210 4.708679 43 H 6.815012 5.590961 6.667201 8.347255 9.357447 44 H 7.268431 8.339113 3.661903 4.661468 7.159646 45 H 8.007456 6.737344 7.468057 9.319808 11.190731 46 H 5.534009 4.927926 4.400447 6.026399 9.500229 47 H 9.741682 8.533029 8.834318 10.761725 13.294528 48 H 7.853023 7.207380 6.469009 8.094130 11.928553 41 42 43 44 45 41 H 0.000000 42 H 6.246253 0.000000 43 H 10.485883 7.612270 0.000000 44 H 5.810087 4.167939 9.290018 0.000000 45 H 11.663457 9.211140 2.255265 10.076683 0.000000 46 H 8.489194 8.000443 4.795468 7.430459 4.298245 47 H 13.212500 11.103677 4.702552 11.246359 2.452074 48 H 10.531834 10.144349 6.345211 8.967644 4.959981 46 47 48 46 H 0.000000 47 H 4.957925 0.000000 48 H 2.479246 4.306861 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737898 0.0624070 0.0594928 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4494267232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000029 -0.000195 0.000046 Rot= 1.000000 -0.000122 -0.000012 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2620 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3308 2880. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.20976938 A.U. after 7 cycles NFock= 7 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 -0.000042436 0.000010017 -0.000091072 2 9 -0.000004931 0.000010786 -0.000015375 3 9 -0.000019177 -0.000000885 0.000003305 4 8 0.000048668 -0.000001805 -0.000026363 5 7 0.000007776 0.000020751 0.000097283 6 7 0.000041775 0.000008740 0.000015775 7 7 0.000006212 0.000022402 -0.000029149 8 7 0.000070165 -0.000034413 -0.000023998 9 7 -0.000038220 -0.000011919 0.000013671 10 6 -0.000018525 -0.000046567 0.000060918 11 6 -0.000003671 0.000015501 -0.000021301 12 6 -0.000009745 0.000002670 -0.000031290 13 6 -0.000014077 0.000020882 -0.000108583 14 6 -0.000001781 -0.000020703 -0.000027315 15 6 -0.000002933 -0.000020208 0.000101767 16 6 -0.000027183 -0.000028672 0.000080165 17 6 0.000028667 0.000010206 0.000035898 18 6 -0.000063683 -0.000003883 -0.000029061 19 6 0.000016572 0.000005200 0.000009194 20 6 -0.000056261 -0.000016060 0.000015776 21 6 -0.000030718 -0.000052421 -0.000013560 22 6 0.000047766 -0.000004038 0.000032236 23 6 0.000049242 0.000020736 -0.000040100 24 6 0.000031661 -0.000002850 0.000003252 25 6 -0.000050710 0.000040515 0.000012308 26 6 0.000025255 0.000015764 -0.000019873 27 6 -0.000008914 0.000005747 -0.000031452 28 6 -0.000051179 -0.000018627 0.000017169 29 6 0.000006448 -0.000008323 0.000035985 30 6 0.000001135 0.000005634 -0.000026087 31 6 0.000044164 0.000022100 -0.000019080 32 1 0.000021066 -0.000012514 0.000005120 33 1 0.000002624 -0.000003990 -0.000004578 34 1 -0.000006701 -0.000001446 0.000009648 35 1 -0.000004608 0.000006432 0.000006507 36 1 -0.000001465 0.000005439 -0.000003627 37 1 -0.000005580 0.000000782 -0.000005644 38 1 -0.000010916 0.000024674 -0.000006516 39 1 0.000006535 0.000001693 0.000006264 40 1 -0.000001159 -0.000004161 0.000000335 41 1 -0.000000821 0.000005409 0.000000638 42 1 -0.000000779 0.000013216 0.000017933 43 1 0.000010050 -0.000007746 -0.000009121 44 1 0.000002954 0.000003712 0.000002128 45 1 -0.000001830 -0.000004965 0.000010088 46 1 0.000003749 0.000002418 0.000000042 47 1 0.000008896 -0.000001263 0.000002176 48 1 -0.000003380 0.000006033 -0.000012437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108583 RMS 0.000028654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073761 RMS 0.000013683 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.77D-07 DEPred=-1.21D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.22D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00276 0.00348 0.00416 0.00734 Eigenvalues --- 0.00769 0.00980 0.01284 0.01498 0.01566 Eigenvalues --- 0.01764 0.01791 0.01943 0.02007 0.02048 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02177 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02407 0.02501 0.02534 0.02937 0.03388 Eigenvalues --- 0.03834 0.04464 0.04818 0.05003 0.05332 Eigenvalues --- 0.05566 0.05604 0.05679 0.05753 0.05933 Eigenvalues --- 0.06712 0.07832 0.08538 0.09359 0.12902 Eigenvalues --- 0.14740 0.15958 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16016 Eigenvalues --- 0.16041 0.16075 0.16132 0.16516 0.17108 Eigenvalues --- 0.17525 0.18923 0.19283 0.21994 0.22318 Eigenvalues --- 0.22628 0.23278 0.23644 0.23923 0.24107 Eigenvalues --- 0.24278 0.24658 0.24848 0.25000 0.25009 Eigenvalues --- 0.25090 0.25305 0.25490 0.25816 0.26329 Eigenvalues --- 0.26734 0.27816 0.28715 0.29282 0.31286 Eigenvalues --- 0.31568 0.32104 0.33501 0.34225 0.34440 Eigenvalues --- 0.34479 0.34541 0.34633 0.34838 0.35155 Eigenvalues --- 0.35386 0.35400 0.35458 0.35487 0.35510 Eigenvalues --- 0.35556 0.35609 0.35864 0.35952 0.36223 Eigenvalues --- 0.37263 0.40113 0.41209 0.41584 0.42319 Eigenvalues --- 0.42856 0.43167 0.44890 0.45506 0.46288 Eigenvalues --- 0.46622 0.46749 0.47438 0.47500 0.47530 Eigenvalues --- 0.48091 0.48307 0.49271 0.51423 0.52435 Eigenvalues --- 0.53004 0.55257 0.56581 0.60772 0.62748 Eigenvalues --- 0.65189 0.71151 1.27112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.60026355D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01869 0.29740 -1.31609 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00560182 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00002463 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 3.30726 -0.00007 0.00020 -0.00020 -0.00001 3.30725 R2 3.23512 0.00003 -0.00017 0.00006 -0.00010 3.23502 R3 2.55510 -0.00002 0.00004 -0.00005 -0.00001 2.55509 R4 2.53427 0.00002 0.00006 0.00003 0.00009 2.53436 R5 2.65690 0.00005 -0.00011 0.00010 -0.00001 2.65689 R6 1.84694 0.00003 -0.00001 0.00002 0.00001 1.84695 R7 2.55375 0.00006 -0.00006 0.00007 0.00001 2.55376 R8 2.73994 0.00001 0.00007 0.00000 0.00007 2.74001 R9 2.53603 -0.00002 -0.00004 -0.00003 -0.00007 2.53596 R10 2.45486 0.00002 -0.00007 0.00005 -0.00003 2.45483 R11 2.60334 -0.00004 0.00013 -0.00006 0.00007 2.60340 R12 2.50133 0.00001 -0.00004 0.00002 -0.00002 2.50131 R13 2.50303 -0.00000 0.00005 0.00001 0.00005 2.50308 R14 2.55798 -0.00004 0.00006 -0.00005 0.00001 2.55799 R15 2.19858 -0.00004 0.00001 -0.00001 -0.00001 2.19857 R16 2.95195 0.00001 -0.00012 0.00001 -0.00012 2.95183 R17 2.92387 0.00001 -0.00003 -0.00001 -0.00004 2.92383 R18 2.90091 0.00002 -0.00005 0.00003 -0.00002 2.90089 R19 2.89346 0.00002 -0.00005 0.00003 -0.00001 2.89344 R20 2.84571 0.00002 -0.00006 0.00004 -0.00001 2.84570 R21 2.06759 -0.00000 0.00001 -0.00000 0.00001 2.06760 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05943 0.00001 0.00001 0.00001 0.00002 2.05945 R24 2.63789 0.00005 -0.00012 0.00009 -0.00003 2.63786 R25 2.64026 -0.00004 0.00007 -0.00007 -0.00000 2.64026 R26 2.06168 -0.00001 0.00002 -0.00001 0.00000 2.06169 R27 2.06542 0.00000 0.00003 -0.00000 0.00003 2.06545 R28 2.06570 -0.00000 0.00002 -0.00001 0.00002 2.06571 R29 2.61801 -0.00002 0.00011 -0.00003 0.00007 2.61808 R30 2.63003 0.00003 -0.00006 0.00005 -0.00001 2.63002 R31 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59600 0.00001 -0.00001 0.00002 0.00002 2.59602 R33 2.77818 0.00002 -0.00005 0.00004 -0.00001 2.77817 R34 2.62119 0.00002 -0.00012 0.00003 -0.00009 2.62111 R35 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61982 -0.00003 0.00008 -0.00006 0.00001 2.61983 R37 2.04876 0.00000 -0.00001 -0.00000 -0.00001 2.04875 R38 2.04305 0.00001 0.00000 0.00001 0.00001 2.04306 R39 2.04216 0.00000 -0.00003 -0.00000 -0.00003 2.04213 R40 2.65268 -0.00001 0.00004 -0.00000 0.00004 2.65272 R41 2.65169 0.00002 -0.00005 0.00001 -0.00004 2.65165 R42 2.04372 0.00001 -0.00001 0.00001 0.00000 2.04373 R43 2.61731 -0.00003 0.00004 -0.00004 0.00001 2.61731 R44 2.05006 0.00001 0.00000 0.00001 0.00001 2.05008 R45 2.61888 -0.00001 0.00003 -0.00000 0.00003 2.61891 R46 2.04863 -0.00000 0.00001 -0.00001 0.00000 2.04863 R47 2.65179 0.00002 -0.00007 0.00002 -0.00004 2.65174 R48 2.04982 0.00001 -0.00002 0.00001 -0.00001 2.04981 R49 2.64967 -0.00001 -0.00002 -0.00001 -0.00003 2.64964 R50 2.05008 0.00001 -0.00003 0.00002 -0.00001 2.05007 R51 2.69956 0.00001 0.00003 0.00000 0.00003 2.69959 A1 1.56317 0.00002 -0.00006 0.00005 -0.00000 1.56317 A2 1.86954 0.00000 0.00022 -0.00008 0.00014 1.86968 A3 2.09798 0.00001 -0.00008 0.00002 -0.00007 2.09792 A4 1.91029 -0.00001 0.00000 0.00000 0.00001 1.91029 A5 2.27459 -0.00000 0.00009 -0.00003 0.00006 2.27465 A6 1.95671 0.00001 0.00006 -0.00001 0.00004 1.95676 A7 1.79371 0.00000 0.00001 0.00001 0.00002 1.79373 A8 1.79173 0.00005 -0.00008 0.00009 0.00001 1.79174 A9 1.87365 -0.00001 0.00009 -0.00006 0.00003 1.87368 A10 1.90509 0.00000 0.00020 -0.00011 0.00009 1.90518 A11 1.93142 0.00001 -0.00005 -0.00000 -0.00005 1.93137 A12 1.91885 0.00001 -0.00008 0.00010 0.00002 1.91887 A13 1.90837 0.00001 -0.00003 0.00007 0.00004 1.90842 A14 1.92577 -0.00002 -0.00011 -0.00001 -0.00012 1.92565 A15 1.94269 -0.00002 0.00000 -0.00003 -0.00003 1.94267 A16 1.97252 0.00000 0.00010 0.00002 0.00012 1.97264 A17 1.85441 0.00001 0.00001 0.00006 0.00007 1.85448 A18 1.91995 0.00002 -0.00001 0.00006 0.00005 1.91999 A19 1.89865 -0.00000 -0.00009 -0.00003 -0.00012 1.89853 A20 1.87181 -0.00002 -0.00002 -0.00009 -0.00011 1.87170 A21 1.94717 0.00003 0.00003 0.00001 0.00004 1.94721 A22 1.89189 -0.00000 -0.00011 0.00003 -0.00009 1.89180 A23 1.87704 -0.00002 0.00009 -0.00005 0.00004 1.87708 A24 1.89635 -0.00001 0.00014 -0.00002 0.00012 1.89647 A25 1.94519 -0.00001 -0.00011 0.00002 -0.00009 1.94510 A26 1.90518 0.00001 -0.00005 0.00002 -0.00003 1.90515 A27 2.14834 -0.00004 0.00011 -0.00009 0.00002 2.14836 A28 2.10594 0.00002 -0.00006 0.00005 -0.00001 2.10593 A29 2.02889 0.00001 -0.00005 0.00005 -0.00000 2.02889 A30 1.92658 -0.00001 0.00008 -0.00003 0.00005 1.92663 A31 1.93100 -0.00000 0.00004 -0.00003 0.00000 1.93101 A32 1.91958 0.00001 0.00003 0.00001 0.00004 1.91963 A33 1.89934 0.00000 -0.00005 0.00000 -0.00005 1.89929 A34 1.89609 0.00001 -0.00008 0.00004 -0.00004 1.89605 A35 1.89046 -0.00000 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0.00000 -0.00059 0.00036 -0.00023 -3.11898 D61 1.06103 0.00001 -0.00061 0.00040 -0.00021 1.06082 D62 -1.02677 0.00001 -0.00062 0.00040 -0.00022 -1.02698 D63 1.93192 0.00001 0.00126 -0.00018 0.00109 1.93300 D64 -1.24211 0.00001 0.00138 -0.00017 0.00120 -1.24090 D65 -2.16808 -0.00000 0.00133 -0.00015 0.00118 -2.16690 D66 0.94108 -0.00000 0.00144 -0.00015 0.00130 0.94238 D67 -0.10590 -0.00000 0.00121 -0.00021 0.00100 -0.10490 D68 3.00326 -0.00000 0.00132 -0.00021 0.00111 3.00437 D69 -0.00101 0.00000 -0.00005 -0.00001 -0.00006 -0.00106 D70 -3.14146 -0.00000 -0.00003 -0.00008 -0.00012 -3.14158 D71 3.13546 0.00001 -0.00002 0.00010 0.00008 3.13554 D72 -0.00499 0.00000 -0.00001 0.00002 0.00002 -0.00498 D73 3.14091 0.00000 0.00005 0.00006 0.00011 3.14102 D74 0.00760 0.00000 0.00002 0.00010 0.00012 0.00772 D75 0.00431 -0.00000 0.00002 -0.00005 -0.00002 0.00429 D76 -3.12900 -0.00000 -0.00000 -0.00001 -0.00001 -3.12901 D77 -3.13834 -0.00001 0.00001 -0.00007 -0.00006 -3.13840 D78 0.00326 -0.00001 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-0.00002 -0.00001 -0.00003 -3.13999 D97 3.14093 -0.00000 0.00002 -0.00005 -0.00003 3.14090 D98 -0.00223 0.00000 0.00001 -0.00001 0.00000 -0.00223 D99 -0.00218 -0.00000 -0.00000 -0.00002 -0.00002 -0.00220 D100 3.13784 0.00000 -0.00002 0.00003 0.00001 3.13785 D101 -3.13765 0.00000 -0.00057 0.00002 -0.00055 -3.13820 D102 0.00971 -0.00000 -0.00132 -0.00000 -0.00132 0.00839 D103 0.00356 -0.00000 -0.00060 -0.00002 -0.00062 0.00294 D104 -3.13226 -0.00000 -0.00135 -0.00004 -0.00139 -3.13365 D105 3.13844 -0.00000 0.00045 -0.00001 0.00043 3.13887 D106 -0.00137 -0.00000 0.00035 -0.00003 0.00032 -0.00105 D107 -0.00278 0.00000 0.00047 0.00002 0.00049 -0.00229 D108 3.14060 0.00000 0.00037 0.00001 0.00038 3.14098 D109 -0.00191 0.00000 0.00031 0.00001 0.00032 -0.00159 D110 -3.14069 -0.00000 -0.00006 -0.00001 -0.00007 -3.14076 D111 3.13401 0.00000 0.00105 0.00003 0.00108 3.13509 D112 -0.00477 0.00000 0.00068 0.00001 0.00069 -0.00408 D113 0.00037 -0.00000 -0.00007 -0.00001 -0.00008 0.00029 D114 -3.14011 -0.00000 -0.00018 -0.00001 -0.00020 -3.14031 D115 3.14015 -0.00000 0.00003 0.00000 0.00004 3.14019 D116 -0.00033 0.00000 -0.00009 0.00000 -0.00008 -0.00042 D117 -0.00057 -0.00000 0.00011 0.00000 0.00011 -0.00046 D118 -3.14112 -0.00000 -0.00006 -0.00002 -0.00008 -3.14120 D119 3.13822 0.00000 0.00048 0.00002 0.00050 3.13872 D120 -0.00233 -0.00000 0.00031 -0.00000 0.00031 -0.00202 D121 0.00133 0.00000 -0.00023 -0.00000 -0.00023 0.00110 D122 -3.14130 0.00000 -0.00006 0.00002 -0.00004 -3.14134 D123 -3.14136 -0.00000 -0.00011 -0.00000 -0.00011 -3.14148 D124 -0.00082 0.00000 0.00006 0.00002 0.00008 -0.00073 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.037069 0.000006 NO RMS Displacement 0.005602 0.000004 NO Predicted change in Energy=-1.977138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752204 -1.713412 2.569400 2 9 0 -3.570239 -1.136136 1.735881 3 9 0 -7.010458 -1.117009 -1.435375 4 8 0 -0.872510 0.279874 -1.260960 5 7 0 -2.126419 2.043104 0.718147 6 7 0 1.548763 -1.019098 0.234922 7 7 0 -1.816515 2.738525 -0.398372 8 7 0 -3.474062 3.769124 0.729510 9 7 0 8.652165 0.949907 -1.668884 10 6 0 -1.560854 -0.213360 -0.138623 11 6 0 -0.888034 -1.564366 0.263954 12 6 0 -1.436945 0.803936 1.020540 13 6 0 -3.037949 -0.461314 -0.475055 14 6 0 -0.808000 -2.522785 -0.927444 15 6 0 0.477459 -1.383916 0.872674 16 6 0 -3.969364 -0.906179 0.464671 17 6 0 -3.518643 -0.251667 -1.770064 18 6 0 2.651607 -0.970149 1.059113 19 6 0 -5.304754 -1.133813 0.174273 20 6 0 -4.850313 -0.466224 -2.112967 21 6 0 -3.115228 2.669333 1.374640 22 6 0 2.404769 -1.315837 2.365547 23 6 0 -5.722406 -0.904280 -1.128314 24 6 0 3.947136 -0.565603 0.494074 25 6 0 -2.655032 3.761455 -0.348195 26 6 0 5.122733 -0.572211 1.261186 27 6 0 4.019917 -0.159915 -0.847221 28 6 0 6.332945 -0.183542 0.711086 29 6 0 5.225041 0.230483 -1.409269 30 6 0 6.391409 0.221530 -0.631147 31 6 0 7.637383 0.622854 -1.203231 32 1 0 -1.528930 -2.008991 1.031206 33 1 0 -0.378739 1.027604 1.177892 34 1 0 -1.860226 0.409286 1.944000 35 1 0 -0.155319 -2.114517 -1.700490 36 1 0 -1.799920 -2.689314 -1.355219 37 1 0 -0.406704 -3.487086 -0.604930 38 1 0 -1.069002 1.235327 -1.322097 39 1 0 -2.814587 0.082547 -2.523626 40 1 0 -5.989988 -1.477565 0.939858 41 1 0 -5.209688 -0.300042 -3.122233 42 1 0 -3.529960 2.298835 2.301783 43 1 0 3.088032 -1.355772 3.201825 44 1 0 -2.666685 4.523657 -1.115358 45 1 0 5.099964 -0.887726 2.298894 46 1 0 3.113322 -0.154609 -1.441618 47 1 0 7.234965 -0.193508 1.313468 48 1 0 5.269255 0.543378 -2.447073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439765 0.000000 3 F 8.755161 4.678925 0.000000 4 O 4.613518 4.273627 6.297310 0.000000 5 N 5.081832 3.637027 6.203048 2.932257 0.000000 6 N 2.562493 5.335799 8.721223 3.128506 4.808071 7 N 5.935127 4.758527 6.551149 2.771311 1.351394 8 N 7.162732 5.008354 6.408363 4.785908 2.189845 9 N 9.352310 12.858116 15.800140 9.556922 11.093731 10 C 3.864425 2.898777 5.674181 1.405965 2.479021 11 C 2.833315 3.089364 6.369610 2.393079 3.841058 12 C 3.678095 2.970948 6.386360 2.408001 1.449949 13 C 5.020131 2.372121 4.139200 2.419945 2.920056 14 C 3.913725 4.079958 6.380022 2.823171 5.029268 15 C 1.750124 4.146128 7.840104 3.023740 4.306799 16 C 5.232085 1.352094 3.592058 3.738319 3.486971 17 C 6.261612 3.616159 3.612978 2.746587 3.659980 18 C 2.537940 6.260745 9.979957 4.400533 5.659106 19 C 6.539061 2.333917 2.345352 4.868593 4.526634 20 C 7.407310 4.111083 2.355606 4.135879 4.661709 21 C 5.965981 3.849561 6.115994 4.205435 1.341972 22 C 1.711897 6.010781 10.155444 5.141829 5.876059 23 C 7.499891 3.590153 1.341126 4.994128 5.002760 24 C 3.978949 7.640583 11.139824 5.198457 6.613896 25 C 7.077838 5.400682 6.629563 4.016458 2.090274 26 C 4.702690 8.724168 12.441165 6.559742 7.725605 27 C 4.976405 8.076874 11.087432 4.929547 6.714247 28 C 6.077705 10.001534 13.547142 7.484804 8.747505 29 C 6.294029 9.440157 12.309503 6.099554 7.864824 30 C 6.766692 10.328625 13.492535 7.291404 8.814313 31 C 8.191250 11.719352 14.752636 8.516997 10.051897 32 H 2.767125 2.329245 6.076743 3.305120 4.107855 33 H 3.275438 3.895997 7.443671 2.598251 2.072919 34 H 3.423706 2.314257 6.346231 3.356203 2.059839 35 H 4.383657 4.942423 6.932405 2.537845 5.198158 36 H 4.782087 3.886038 5.443187 3.112081 5.176990 37 H 3.816460 4.584137 7.065159 3.851927 5.940619 38 H 5.211104 4.607738 6.391183 0.977363 2.435821 39 H 6.471969 4.494397 4.497617 2.324850 3.850513 40 H 6.940330 2.570100 2.610190 5.841299 5.231771 41 H 8.362802 5.195009 2.599173 4.755181 5.453933 42 H 5.874237 3.481507 6.143957 4.881740 2.131485 43 H 2.446213 6.821275 11.114861 6.186896 6.701605 44 H 8.010448 6.401503 7.126562 4.609768 3.131577 45 H 4.433728 8.692014 12.675159 7.050269 7.956704 46 H 4.908463 7.465245 10.169424 4.013510 6.078603 47 H 6.775963 10.854465 14.537575 8.519561 9.643254 48 H 7.117715 9.922426 12.432690 6.260797 8.183141 6 7 8 9 10 6 N 0.000000 7 N 5.083884 0.000000 8 N 6.957044 2.254267 0.000000 9 N 7.613132 10.696102 12.678551 0.000000 10 C 3.233955 2.974299 4.502688 10.392335 0.000000 11 C 2.497226 4.451474 5.945621 10.053498 1.562041 12 C 3.585401 2.428995 3.609278 10.442435 1.547224 13 C 4.674732 3.425894 4.420157 11.835351 1.535083 14 C 3.027623 5.383159 7.031466 10.104655 2.553913 15 C 1.299043 4.885938 6.495294 8.873109 2.558836 16 C 5.524061 4.320124 4.708920 12.934454 2.577767 17 C 5.503409 3.704054 4.734619 12.230395 2.548726 18 C 1.377662 5.986872 7.751979 6.865514 4.444337 19 C 6.854745 5.243161 5.262938 14.231469 3.868065 20 C 6.838598 4.734361 5.283173 13.583797 3.844804 21 C 6.054443 2.198867 1.324574 12.275626 3.607764 22 C 2.315246 6.472738 7.943180 7.774329 4.817934 23 C 7.398749 5.390624 5.508835 14.503742 4.333056 24 C 2.454590 6.703237 8.597643 5.395596 5.555387 25 C 6.392621 1.323637 1.353631 11.726113 4.127990 26 C 3.745156 7.865639 9.645453 4.833119 6.838024 27 C 2.831225 6.531949 8.607158 4.833689 5.625831 28 C 4.879886 8.728291 10.573614 3.511089 7.939456 29 C 4.216614 7.542923 9.631758 3.511431 6.918085 30 C 5.073505 8.588332 10.571865 2.591997 7.979360 31 C 6.468043 9.721113 11.708916 1.163434 9.297322 32 H 3.329587 4.966418 6.104194 10.940761 2.143318 33 H 2.965374 2.734787 4.159088 9.469286 2.161157 34 H 4.072153 3.303630 3.920200 11.129041 2.194226 35 H 2.801724 5.292172 7.178871 9.325421 2.833611 36 H 4.065937 5.511557 6.990012 11.071964 2.769044 37 H 3.258860 6.386584 7.990119 10.143077 3.502397 38 H 3.789384 1.916153 4.051362 9.731536 1.934224 39 H 5.278449 3.545006 4.960712 11.531231 2.710654 40 H 7.585505 6.081459 5.822532 15.069532 4.730599 41 H 7.580513 5.307158 5.865700 13.993768 4.714173 42 H 6.408901 3.228012 2.153351 12.883709 4.017970 43 H 3.359348 7.333435 8.685504 7.745937 5.837451 44 H 7.093334 2.103225 2.150515 11.882527 4.961472 45 H 4.109534 8.262120 9.882467 5.633675 7.124798 46 H 2.450709 5.810497 7.968884 5.652467 4.852748 47 H 5.846175 9.667290 11.433579 3.494321 8.914898 48 H 4.845255 7.695712 9.845899 3.494985 7.249275 11 12 13 14 15 11 C 0.000000 12 C 2.546091 0.000000 13 C 2.526855 2.529995 0.000000 14 C 1.531144 3.906058 3.070340 0.000000 15 C 1.505879 2.910928 3.876295 2.487941 0.000000 16 C 3.157228 3.105902 1.395895 3.813871 4.490983 17 C 3.574984 3.638026 1.397164 3.635322 4.922893 18 C 3.676197 4.457031 5.914696 4.280884 2.221009 19 C 4.438563 4.408059 2.451997 4.833614 5.829606 20 C 4.749245 4.804503 2.442835 4.687772 6.175870 21 C 4.911030 2.534112 3.637072 6.130332 5.439503 22 C 3.914206 4.589254 6.198581 4.756301 2.438817 23 C 5.073981 5.089278 2.798084 5.177962 6.532406 24 C 4.942605 5.580424 7.052765 5.335035 3.584917 25 C 5.644588 3.479093 4.241992 6.575616 6.146370 26 C 6.173181 6.706793 8.344074 6.615772 4.731636 27 C 5.224479 5.847640 7.074096 5.375722 4.123740 28 C 7.365401 7.838499 9.449748 7.690900 5.979442 29 C 6.587173 7.114413 8.344360 6.649077 5.509363 30 C 7.548570 8.021869 9.455339 7.710418 6.309812 31 C 8.922965 9.344591 10.754923 9.016407 7.720169 32 H 1.094127 2.814451 2.634628 2.149426 2.107474 33 H 2.795169 1.092972 3.467061 4.149936 2.577142 34 H 2.768214 1.089813 2.827862 4.236674 3.134977 35 H 2.167620 4.190935 3.541797 1.090998 2.748701 36 H 2.172272 4.240139 2.696551 1.092990 3.442967 37 H 2.164138 4.702810 4.011934 1.093128 2.718158 38 H 3.222823 2.410275 2.733647 3.787781 3.750865 39 H 3.767563 3.870325 2.131272 3.655399 4.952064 40 H 5.147263 5.093324 3.427722 5.606451 6.468474 41 H 5.633957 5.710947 3.427828 5.397456 7.034038 42 H 5.104590 2.873502 3.946052 6.409757 5.627114 43 H 4.948100 5.467885 7.200496 5.795848 3.498690 44 H 6.490773 4.462135 5.039620 7.289882 6.981213 45 H 6.360420 6.872197 8.608266 6.927244 4.862906 46 H 4.572444 5.261745 6.234296 4.609708 3.716842 47 H 8.304448 8.733999 10.430883 8.668132 6.875701 48 H 7.050140 7.554161 8.596971 6.974501 6.139747 16 17 18 19 20 16 C 0.000000 17 C 2.371830 0.000000 18 C 6.647910 6.825865 0.000000 19 C 1.385430 2.783672 8.007085 0.000000 20 C 2.759321 1.391748 8.160566 2.425626 0.000000 21 C 3.787067 4.310933 6.826549 4.549596 5.000564 22 C 6.664136 7.302229 1.373754 8.016955 8.568264 23 C 2.368705 2.386278 8.655245 1.387030 1.386355 24 C 7.923876 7.807863 1.470143 9.274837 9.176145 25 C 4.916811 4.344270 7.247690 5.590854 5.080054 26 C 9.133028 9.163220 2.511106 10.499013 10.528903 27 C 8.130596 7.595390 2.482512 9.430877 8.965318 28 C 10.330561 10.159455 3.780493 11.688765 11.537783 29 C 9.452022 8.764396 3.762578 10.735246 10.123900 30 C 10.479415 9.986499 4.273546 11.801944 11.359802 31 C 11.825244 11.204597 5.702089 13.133252 12.568065 32 H 2.737311 3.859308 4.307767 3.969524 4.826753 33 H 4.140144 4.492880 3.631545 5.472166 5.749457 34 H 2.892633 4.120859 4.800260 4.168677 5.115283 35 H 4.549168 3.845386 4.099246 5.567153 4.992992 36 H 3.346350 3.011350 5.347954 4.128292 3.849833 37 H 4.527435 4.637848 4.296194 5.489622 5.580810 38 H 4.023766 2.900442 4.937329 5.078735 4.221264 39 H 3.352761 1.084089 6.619929 3.867703 2.148016 40 H 2.152953 3.867047 8.657301 1.083434 3.411951 41 H 3.843395 2.165718 8.929314 3.401641 1.084151 42 H 3.720238 4.804698 7.102271 4.411265 5.373909 43 H 7.582940 8.341875 2.220448 8.924920 9.594563 44 H 5.803154 4.894710 7.949495 6.374130 5.537361 45 H 9.252968 9.552035 2.745597 10.622275 10.892667 46 H 7.373143 6.640802 2.670570 8.627512 7.997956 47 H 11.259012 11.187119 4.655646 12.626421 12.564585 48 H 9.794465 8.849722 4.629923 11.022437 10.175293 21 22 23 24 25 21 C 0.000000 22 C 6.879959 0.000000 23 C 5.082604 8.855926 0.000000 24 C 7.817748 2.538535 9.810550 0.000000 25 C 2.091093 7.664520 5.637947 7.938606 0.000000 26 C 8.853501 3.026537 11.110222 1.403757 9.047895 27 C 7.990720 3.777134 9.774762 1.403194 7.757649 28 C 9.891773 4.410204 12.216151 2.425933 9.872629 29 C 9.124594 4.959262 11.009688 2.426831 8.699954 30 C 10.019534 5.218905 12.176171 2.803599 9.718499 31 C 11.245093 6.623817 13.446996 4.232162 10.794244 32 H 4.951868 4.211284 4.844498 5.688513 6.038948 33 H 3.197242 3.827552 6.132336 4.660376 3.870968 34 H 2.647076 4.619949 5.106957 6.064498 4.137984 35 H 6.411138 4.870790 5.725776 4.903609 6.527198 36 H 6.156075 5.780134 4.315523 6.399897 6.584659 37 H 7.011155 4.630598 5.933086 5.357126 7.593566 38 H 3.676384 5.672234 5.125392 5.630582 3.137722 39 H 4.688105 7.287055 3.372853 7.432867 4.276953 40 H 5.064587 8.516495 2.162774 9.988835 6.342581 41 H 5.781506 9.440737 2.145622 9.848635 5.542320 42 H 1.081141 6.949167 5.179993 8.208518 3.150736 43 H 7.617119 1.080650 9.827399 2.948618 8.471803 44 H 3.136845 8.481512 6.228973 8.499027 1.081493 45 H 8.999794 2.729798 11.352080 2.165676 9.421355 46 H 7.395998 4.042896 8.873007 2.147339 7.057269 47 H 10.738999 5.069250 13.204582 3.408766 10.780302 48 H 9.456465 5.901125 11.164742 3.410013 8.806568 26 27 28 29 30 26 C 0.000000 27 C 2.414865 0.000000 28 C 1.385022 2.789081 0.000000 29 C 2.790361 1.385868 2.427915 0.000000 30 C 2.412568 2.411671 1.403242 1.402130 0.000000 31 C 3.718197 3.718269 2.452844 2.452713 1.428564 32 H 6.808954 6.143068 8.077364 7.522452 8.394665 33 H 5.729969 4.985926 6.836043 6.223435 7.053883 34 H 7.084581 6.533834 8.306598 7.840751 8.646161 35 H 6.245644 4.688405 7.186232 5.876403 7.032798 36 H 7.697456 6.366037 8.757396 7.607773 8.723253 37 H 6.523309 5.542901 7.620248 6.795869 7.743956 38 H 6.948246 5.298047 7.806141 6.374346 7.560616 39 H 8.817855 7.041276 9.706261 8.117838 9.399529 40 H 11.154169 10.253197 12.392801 11.585020 12.595791 41 H 11.227081 9.506888 12.163070 10.587694 11.876994 42 H 9.175775 8.541798 10.294144 9.731394 10.552290 43 H 2.918915 4.323571 4.255276 5.324022 5.300175 44 H 9.606814 8.168133 10.319252 8.988719 10.039513 45 H 1.084853 3.405033 2.130083 3.875114 3.388719 46 H 3.393711 1.084090 3.873105 2.146788 3.397675 47 H 2.146549 3.873789 1.084714 3.410698 2.159947 48 H 3.875202 2.148253 3.410838 1.084848 2.158797 31 32 33 34 35 31 C 0.000000 32 H 9.794928 0.000000 33 H 8.372083 3.250441 0.000000 34 H 10.007759 2.605957 1.778776 0.000000 35 H 8.274459 3.059429 4.267074 4.749588 0.000000 36 H 10.002811 2.496257 4.717190 4.526566 1.776039 37 H 9.053006 2.474085 4.854036 4.877651 1.774089 38 H 8.728710 4.034250 2.601837 3.460602 3.492771 39 H 10.548888 4.320217 4.530753 4.580092 3.546314 40 H 13.953846 4.493528 6.149687 4.650101 6.435876 41 H 13.022347 5.806852 6.602407 6.114634 5.555205 42 H 11.823856 4.916894 3.579016 2.546844 6.847193 43 H 6.634462 5.143405 4.668542 5.402111 5.926864 44 H 11.018067 6.969772 4.766139 5.190193 7.121425 45 H 4.580964 6.841528 5.911118 7.088895 6.717000 46 H 4.596564 5.577105 4.522604 6.042893 3.819983 47 H 2.676222 8.954413 7.712197 9.136927 8.209173 48 H 2.676096 8.051605 6.728646 8.374306 6.086691 36 37 38 39 40 36 H 0.000000 37 H 1.772124 0.000000 38 H 3.992261 4.822256 0.000000 39 H 3.174576 4.713976 2.412394 0.000000 40 H 4.928731 6.131688 6.057419 4.951044 0.000000 41 H 4.522994 6.289889 4.768976 2.498241 4.300698 42 H 6.422486 7.188921 4.507756 5.358009 4.708266 43 H 6.814474 5.589908 6.667878 8.348082 9.356376 44 H 7.268822 8.339068 3.661755 4.661390 7.161210 45 H 8.012905 6.746277 7.461572 9.318704 11.188473 46 H 5.529207 4.918947 4.408859 6.030513 9.502205 47 H 9.745773 8.539498 8.828569 10.760716 13.292395 48 H 7.849565 7.201017 6.474401 8.097329 11.930049 41 42 43 44 45 41 H 0.000000 42 H 6.244645 0.000000 43 H 10.486201 7.613412 0.000000 44 H 5.810549 4.167965 9.290992 0.000000 45 H 11.662885 9.199444 2.254379 10.062854 0.000000 46 H 8.492238 8.010345 4.796353 7.443192 4.298330 47 H 13.211971 11.093789 4.702532 11.233589 2.451782 48 H 10.534488 10.151820 6.346225 8.977485 4.959932 46 47 48 46 H 0.000000 47 H 4.957818 0.000000 48 H 2.479148 4.306819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737657 0.0624110 0.0594964 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4363620634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000046 -0.000314 0.000078 Rot= 1.000000 -0.000220 -0.000021 0.000022 Ang= -0.03 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2895. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3505 3269. Error on total polarization charges = 0.01062 SCF Done: E(RAPF) = -1794.20976961 A.U. after 8 cycles NFock= 8 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 -0.000053640 0.000007159 -0.000089578 2 9 -0.000003784 0.000008160 -0.000012173 3 9 0.000011655 0.000002212 0.000013605 4 8 0.000069104 0.000001597 -0.000022613 5 7 0.000036771 -0.000009027 0.000079063 6 7 0.000046344 0.000006894 0.000009820 7 7 0.000018658 0.000012019 -0.000038589 8 7 0.000068301 -0.000051696 -0.000017037 9 7 -0.000030978 -0.000007257 0.000006180 10 6 -0.000026408 -0.000016890 0.000052664 11 6 -0.000003273 -0.000011743 -0.000020117 12 6 -0.000012138 0.000020903 -0.000011619 13 6 -0.000016336 0.000019796 -0.000116239 14 6 0.000001095 -0.000034642 -0.000044362 15 6 -0.000004330 -0.000016542 0.000117985 16 6 -0.000060214 -0.000032339 0.000076750 17 6 0.000020418 0.000005856 0.000027386 18 6 -0.000089989 -0.000016054 -0.000031322 19 6 0.000062839 0.000006178 0.000043629 20 6 -0.000050479 -0.000017258 0.000024866 21 6 -0.000056761 -0.000019643 -0.000010029 22 6 0.000067174 0.000006093 0.000036402 23 6 0.000002590 0.000022409 -0.000081766 24 6 0.000050728 0.000001006 0.000015639 25 6 -0.000060872 0.000044957 0.000035613 26 6 0.000033873 0.000011592 -0.000009468 27 6 -0.000007279 0.000019702 -0.000072457 28 6 -0.000050708 -0.000025082 0.000040364 29 6 -0.000005695 -0.000011884 0.000041797 30 6 0.000004557 0.000013530 -0.000049155 31 6 0.000027097 0.000011693 0.000000582 32 1 0.000021107 -0.000003547 0.000003476 33 1 0.000004032 -0.000009512 -0.000009029 34 1 -0.000005582 0.000005105 0.000002985 35 1 -0.000002688 0.000009730 0.000008463 36 1 0.000004607 0.000008594 0.000000829 37 1 -0.000010202 0.000005606 -0.000002917 38 1 -0.000024991 0.000017823 -0.000008373 39 1 0.000011150 0.000003356 0.000011233 40 1 -0.000009608 -0.000005203 -0.000003154 41 1 -0.000005761 0.000005268 -0.000003037 42 1 0.000001756 0.000015883 0.000015258 43 1 0.000014002 -0.000007663 -0.000009248 44 1 0.000006293 -0.000000636 0.000000982 45 1 -0.000006635 -0.000004045 0.000005120 46 1 0.000007713 0.000001362 0.000005562 47 1 0.000010793 -0.000000748 0.000002876 48 1 -0.000004305 0.000006928 -0.000016844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117985 RMS 0.000032543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071142 RMS 0.000015492 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= -2.25D-07 DEPred=-1.98D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.19D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00026 0.00232 0.00349 0.00416 0.00735 Eigenvalues --- 0.00768 0.00979 0.01284 0.01494 0.01529 Eigenvalues --- 0.01766 0.01790 0.01978 0.02006 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02194 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02406 0.02499 0.02515 0.02905 0.03359 Eigenvalues --- 0.03846 0.04505 0.04826 0.04976 0.05321 Eigenvalues --- 0.05572 0.05603 0.05674 0.05767 0.05963 Eigenvalues --- 0.06696 0.07809 0.08622 0.09381 0.12955 Eigenvalues --- 0.14874 0.15970 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16045 0.16090 0.16126 0.16636 0.17058 Eigenvalues --- 0.17493 0.18884 0.19159 0.22011 0.22273 Eigenvalues --- 0.22618 0.23178 0.23661 0.23769 0.24044 Eigenvalues --- 0.24284 0.24686 0.24847 0.25001 0.25014 Eigenvalues --- 0.25050 0.25354 0.25556 0.25851 0.26559 Eigenvalues --- 0.26806 0.27791 0.28570 0.29227 0.31232 Eigenvalues --- 0.31487 0.32087 0.33601 0.34024 0.34441 Eigenvalues --- 0.34482 0.34522 0.34651 0.34828 0.35074 Eigenvalues --- 0.35386 0.35400 0.35446 0.35485 0.35498 Eigenvalues --- 0.35546 0.35610 0.35863 0.35946 0.36274 Eigenvalues --- 0.36897 0.40242 0.41285 0.41589 0.42318 Eigenvalues --- 0.42796 0.42926 0.44740 0.45415 0.46294 Eigenvalues --- 0.46574 0.46679 0.47425 0.47510 0.47537 Eigenvalues --- 0.48051 0.48319 0.49232 0.51735 0.52633 Eigenvalues --- 0.52908 0.55055 0.56417 0.60712 0.62832 Eigenvalues --- 0.64159 0.73043 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.29156675D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.06283 -1.06283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00619016 RMS(Int)= 0.00001813 Iteration 2 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30725 -0.00007 -0.00001 -0.00015 -0.00016 3.30710 R2 3.23502 0.00005 -0.00011 0.00008 -0.00003 3.23499 R3 2.55509 -0.00001 -0.00001 -0.00003 -0.00004 2.55505 R4 2.53436 -0.00001 0.00010 -0.00002 0.00008 2.53444 R5 2.65689 0.00005 -0.00001 0.00008 0.00006 2.65695 R6 1.84695 0.00002 0.00001 0.00002 0.00002 1.84697 R7 2.55376 0.00005 0.00001 0.00004 0.00006 2.55382 R8 2.74001 -0.00001 0.00007 -0.00002 0.00005 2.74006 R9 2.53596 0.00001 -0.00007 0.00001 -0.00006 2.53590 R10 2.45483 0.00002 -0.00003 0.00003 0.00000 2.45484 R11 2.60340 -0.00004 0.00007 -0.00006 0.00001 2.60341 R12 2.50131 0.00002 -0.00002 0.00002 0.00000 2.50131 R13 2.50308 -0.00003 0.00005 -0.00003 0.00003 2.50311 R14 2.55799 -0.00004 0.00001 -0.00005 -0.00004 2.55796 R15 2.19857 -0.00003 -0.00001 -0.00001 -0.00002 2.19855 R16 2.95183 0.00003 -0.00012 0.00004 -0.00009 2.95174 R17 2.92383 0.00002 -0.00004 0.00003 -0.00001 2.92382 R18 2.90089 0.00004 -0.00002 0.00004 0.00002 2.90091 R19 2.89344 0.00003 -0.00001 0.00004 0.00003 2.89347 R20 2.84570 0.00002 -0.00002 0.00004 0.00002 2.84572 R21 2.06760 -0.00001 0.00001 -0.00000 0.00001 2.06761 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00002 -0.00000 0.00002 2.05947 R24 2.63786 0.00006 -0.00003 0.00007 0.00004 2.63790 R25 2.64026 -0.00003 -0.00000 -0.00005 -0.00005 2.64021 R26 2.06169 -0.00001 0.00000 -0.00001 -0.00001 2.06168 R27 2.06545 -0.00001 0.00003 -0.00001 0.00002 2.06547 R28 2.06571 -0.00001 0.00002 -0.00001 0.00001 2.06572 R29 2.61808 -0.00004 0.00008 -0.00005 0.00003 2.61811 R30 2.63002 0.00003 -0.00001 0.00004 0.00003 2.63006 R31 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59602 0.00001 0.00002 0.00002 0.00003 2.59605 R33 2.77817 0.00003 -0.00001 0.00005 0.00004 2.77820 R34 2.62111 0.00005 -0.00009 0.00006 -0.00003 2.62108 R35 2.04739 0.00001 -0.00001 0.00001 -0.00000 2.04739 R36 2.61983 -0.00004 0.00002 -0.00005 -0.00003 2.61980 R37 2.04875 0.00001 -0.00002 0.00001 -0.00001 2.04874 R38 2.04306 0.00000 0.00001 0.00000 0.00001 2.04307 R39 2.04213 0.00000 -0.00003 0.00000 -0.00003 2.04210 R40 2.65272 -0.00000 0.00004 -0.00001 0.00003 2.65274 R41 2.65165 0.00004 -0.00005 0.00004 -0.00001 2.65165 R42 2.04373 0.00000 0.00000 0.00000 0.00001 2.04373 R43 2.61731 -0.00004 0.00001 -0.00004 -0.00003 2.61728 R44 2.05008 0.00001 0.00001 0.00000 0.00002 2.05009 R45 2.61891 -0.00002 0.00003 -0.00002 0.00001 2.61892 R46 2.04863 -0.00001 0.00000 -0.00001 -0.00001 2.04862 R47 2.65174 0.00004 -0.00005 0.00004 -0.00001 2.65174 R48 2.04981 0.00001 -0.00001 0.00001 0.00001 2.04982 R49 2.64964 -0.00000 -0.00003 -0.00000 -0.00003 2.64961 R50 2.05007 0.00002 -0.00002 0.00002 0.00000 2.05007 R51 2.69959 -0.00001 0.00003 -0.00001 0.00003 2.69962 A1 1.56317 0.00001 -0.00000 0.00004 0.00004 1.56321 A2 1.86968 -0.00001 0.00015 -0.00008 0.00007 1.86975 A3 2.09792 0.00001 -0.00007 0.00003 -0.00004 2.09788 A4 1.91029 -0.00001 0.00001 -0.00000 0.00001 1.91030 A5 2.27465 -0.00001 0.00006 -0.00004 0.00003 2.27468 A6 1.95676 0.00001 0.00005 -0.00001 0.00004 1.95679 A7 1.79373 -0.00001 0.00003 -0.00001 0.00002 1.79375 A8 1.79174 0.00005 0.00001 0.00005 0.00006 1.79180 A9 1.87368 -0.00001 0.00003 -0.00004 -0.00001 1.87366 A10 1.90518 -0.00000 0.00010 -0.00006 0.00004 1.90522 A11 1.93137 0.00001 -0.00006 0.00004 -0.00002 1.93135 A12 1.91887 0.00001 0.00002 0.00000 0.00002 1.91889 A13 1.90842 0.00001 0.00005 0.00001 0.00006 1.90848 A14 1.92565 -0.00001 -0.00013 0.00004 -0.00009 1.92556 A15 1.94267 -0.00001 -0.00003 0.00001 -0.00002 1.94265 A16 1.97264 -0.00000 0.00013 -0.00004 0.00009 1.97273 A17 1.85448 0.00001 0.00008 0.00000 0.00008 1.85456 A18 1.91999 0.00002 0.00005 0.00004 0.00009 1.92008 A19 1.89853 0.00000 -0.00013 0.00004 -0.00010 1.89843 A20 1.87170 -0.00001 -0.00011 -0.00005 -0.00016 1.87154 A21 1.94721 0.00003 0.00005 0.00006 0.00010 1.94731 A22 1.89180 0.00000 -0.00009 0.00005 -0.00004 1.89176 A23 1.87708 -0.00002 0.00004 -0.00007 -0.00004 1.87704 A24 1.89647 -0.00002 0.00013 -0.00007 0.00006 1.89653 A25 1.94510 -0.00000 -0.00009 0.00002 -0.00007 1.94503 A26 1.90515 0.00001 -0.00003 0.00002 -0.00002 1.90513 A27 2.14836 -0.00003 0.00002 -0.00009 -0.00007 2.14829 A28 2.10593 0.00002 -0.00001 0.00005 0.00004 2.10596 A29 2.02889 0.00001 -0.00000 0.00004 0.00004 2.02892 A30 1.92663 -0.00002 0.00006 -0.00005 0.00001 1.92664 A31 1.93101 -0.00000 0.00000 -0.00002 -0.00002 1.93099 A32 1.91963 0.00000 0.00005 -0.00000 0.00004 1.91967 A33 1.89929 0.00001 -0.00005 0.00002 -0.00003 1.89926 A34 1.89605 0.00001 -0.00004 0.00005 0.00000 1.89605 A35 1.89044 0.00000 -0.00002 0.00001 -0.00001 1.89043 A36 1.98163 0.00000 -0.00002 0.00001 -0.00001 1.98162 A37 2.10794 0.00002 -0.00023 0.00008 -0.00015 2.10779 A38 2.19322 -0.00002 0.00025 -0.00008 0.00016 2.19338 A39 2.08308 0.00001 0.00002 -0.00000 0.00002 2.08310 A40 2.04166 0.00001 -0.00003 0.00005 0.00002 2.04167 A41 2.15845 -0.00002 0.00001 -0.00005 -0.00004 2.15841 A42 2.13463 -0.00000 -0.00001 -0.00000 -0.00001 2.13462 A43 2.05681 -0.00002 0.00004 -0.00004 0.00000 2.05681 A44 2.09171 0.00002 -0.00003 0.00004 0.00001 2.09172 A45 2.00001 0.00001 -0.00011 0.00005 -0.00007 1.99995 A46 2.07748 0.00001 -0.00006 0.00002 -0.00004 2.07744 A47 2.20569 -0.00002 0.00018 -0.00007 0.00011 2.20580 A48 2.04867 0.00001 -0.00003 0.00002 -0.00001 2.04866 A49 2.11021 0.00001 -0.00010 0.00004 -0.00005 2.11016 A50 2.12430 -0.00001 0.00012 -0.00006 0.00006 2.12436 A51 2.06647 -0.00001 -0.00000 -0.00002 -0.00002 2.06644 A52 2.12105 0.00001 -0.00003 0.00001 -0.00001 2.12104 A53 2.09567 -0.00000 0.00003 0.00000 0.00003 2.09570 A54 1.92709 -0.00002 -0.00001 -0.00003 -0.00003 1.92706 A55 2.14392 0.00002 0.00001 0.00007 0.00008 2.14399 A56 2.21216 -0.00001 -0.00000 -0.00004 -0.00004 2.21212 A57 1.92318 -0.00003 0.00008 -0.00009 -0.00000 1.92318 A58 2.10554 0.00003 -0.00020 0.00008 -0.00013 2.10541 A59 2.25446 0.00000 0.00012 0.00001 0.00013 2.25459 A60 2.06913 -0.00002 0.00002 -0.00005 -0.00003 2.06911 A61 2.08480 0.00001 -0.00005 0.00003 -0.00002 2.08478 A62 2.12925 0.00001 0.00003 0.00002 0.00005 2.12930 A63 2.12547 -0.00002 0.00019 -0.00006 0.00013 2.12560 A64 2.08593 0.00001 -0.00005 0.00003 -0.00002 2.08591 A65 2.07178 0.00001 -0.00014 0.00004 -0.00011 2.07167 A66 2.00189 -0.00001 -0.00003 -0.00002 -0.00005 2.00184 A67 2.12303 -0.00000 0.00007 -0.00003 0.00004 2.12307 A68 2.15825 0.00002 -0.00003 0.00005 0.00001 2.15827 A69 2.10994 -0.00000 0.00004 -0.00001 0.00003 2.10997 A70 2.10193 -0.00000 0.00021 -0.00004 0.00017 2.10211 A71 2.07131 0.00001 -0.00025 0.00005 -0.00020 2.07110 A72 2.11089 -0.00002 0.00011 -0.00004 0.00006 2.11095 A73 2.07390 0.00001 -0.00001 0.00002 0.00001 2.07390 A74 2.09840 0.00001 -0.00009 0.00002 -0.00007 2.09833 A75 2.09130 0.00000 0.00007 -0.00000 0.00007 2.09137 A76 2.09841 0.00000 -0.00008 0.00002 -0.00006 2.09835 A77 2.09347 -0.00000 0.00001 -0.00001 -0.00000 2.09347 A78 2.09036 0.00001 0.00001 0.00002 0.00003 2.09039 A79 2.09978 -0.00001 -0.00003 -0.00002 -0.00006 2.09973 A80 2.09305 0.00000 0.00002 0.00000 0.00002 2.09307 A81 2.09210 0.00000 -0.00009 -0.00000 -0.00009 2.09201 A82 2.09495 -0.00000 0.00006 -0.00000 0.00006 2.09502 A83 2.09613 0.00000 0.00003 0.00000 0.00003 2.09616 A84 3.14141 0.00001 -0.00010 0.00006 -0.00004 3.14137 A85 3.14131 0.00000 0.00006 0.00004 0.00010 3.14141 D1 0.00681 -0.00000 -0.00002 0.00002 0.00000 0.00681 D2 3.11976 -0.00000 0.00010 0.00002 0.00012 3.11988 D3 -0.00397 0.00000 0.00020 -0.00001 0.00018 -0.00379 D4 3.13532 0.00000 0.00117 0.00006 0.00123 3.13655 D5 -2.80308 -0.00001 0.00119 -0.00081 0.00038 -2.80270 D6 -0.72377 -0.00001 0.00128 -0.00086 0.00042 -0.72335 D7 1.39869 -0.00002 0.00115 -0.00082 0.00033 1.39902 D8 3.11545 -0.00000 0.00002 -0.00018 -0.00015 3.11530 D9 -0.00165 0.00000 -0.00002 0.00004 0.00002 -0.00162 D10 -0.98078 0.00000 -0.00040 0.00015 -0.00025 -0.98103 D11 1.10667 0.00000 -0.00027 0.00013 -0.00014 1.10653 D12 -3.11886 0.00000 -0.00034 0.00014 -0.00020 -3.11905 D13 2.13051 -0.00001 -0.00035 -0.00012 -0.00047 2.13004 D14 -2.06522 -0.00001 -0.00022 -0.00013 -0.00036 -2.06558 D15 -0.00757 -0.00001 -0.00029 -0.00012 -0.00041 -0.00798 D16 -0.00325 -0.00001 -0.00002 -0.00003 -0.00004 -0.00330 D17 -3.13870 0.00001 -0.00004 0.00011 0.00007 -3.13863 D18 -3.11707 0.00000 -0.00006 0.00022 0.00016 -3.11692 D19 0.03066 0.00002 -0.00008 0.00035 0.00027 0.03093 D20 -0.00759 0.00000 -0.00017 -0.00002 -0.00019 -0.00778 D21 -3.11890 0.00000 -0.00028 -0.00003 -0.00031 -3.11921 D22 0.00450 -0.00000 0.00033 0.00001 0.00034 0.00484 D23 -3.13500 -0.00000 -0.00032 -0.00000 -0.00033 -3.13533 D24 0.00612 -0.00000 0.00004 -0.00004 -0.00000 0.00612 D25 -3.14002 -0.00000 -0.00002 -0.00000 -0.00003 -3.14004 D26 0.00649 0.00001 0.00004 0.00000 0.00004 0.00653 D27 -3.14155 -0.00001 0.00006 -0.00014 -0.00008 3.14156 D28 -0.00801 -0.00000 -0.00005 0.00003 -0.00002 -0.00804 D29 3.13823 -0.00000 0.00001 -0.00001 0.00000 3.13823 D30 -0.92452 -0.00001 0.00039 0.00004 0.00042 -0.92410 D31 1.24644 0.00000 0.00053 0.00006 0.00059 1.24703 D32 -2.98869 -0.00001 0.00051 -0.00001 0.00050 -2.98819 D33 -2.99501 -0.00000 0.00024 0.00012 0.00037 -2.99464 D34 -0.82405 0.00001 0.00039 0.00015 0.00054 -0.82351 D35 1.22400 -0.00000 0.00037 0.00007 0.00044 1.22444 D36 1.17156 -0.00000 0.00036 0.00007 0.00043 1.17199 D37 -2.94067 0.00001 0.00051 0.00009 0.00060 -2.94007 D38 -0.89262 -0.00000 0.00049 0.00002 0.00050 -0.89211 D39 1.15588 0.00001 -0.00047 0.00036 -0.00012 1.15576 D40 -0.92882 0.00000 -0.00047 0.00030 -0.00017 -0.92899 D41 -3.02875 0.00001 -0.00046 0.00031 -0.00014 -3.02889 D42 -3.07630 0.00000 -0.00037 0.00028 -0.00010 -3.07639 D43 1.12219 -0.00001 -0.00037 0.00022 -0.00015 1.12204 D44 -0.97774 -0.00000 -0.00036 0.00023 -0.00012 -0.97786 D45 -0.97004 0.00001 -0.00038 0.00032 -0.00006 -0.97011 D46 -3.05474 -0.00000 -0.00038 0.00026 -0.00012 -3.05486 D47 1.12851 0.00000 -0.00037 0.00028 -0.00009 1.12842 D48 -3.10030 0.00001 -0.00023 0.00029 0.00007 -3.10023 D49 0.04650 0.00000 -0.00037 0.00025 -0.00013 0.04637 D50 1.12256 0.00001 -0.00025 0.00031 0.00006 1.12261 D51 -2.01383 0.00001 -0.00040 0.00026 -0.00014 -2.01397 D52 -0.98995 0.00001 -0.00023 0.00027 0.00005 -0.98990 D53 2.15685 0.00000 -0.00038 0.00023 -0.00015 2.15670 D54 1.12673 -0.00000 -0.00024 0.00035 0.00010 1.12683 D55 -0.97665 0.00000 -0.00022 0.00037 0.00015 -0.97650 D56 -3.06446 0.00000 -0.00023 0.00037 0.00014 -3.06432 D57 -1.07362 -0.00000 -0.00043 0.00036 -0.00007 -1.07369 D58 3.10618 0.00000 -0.00041 0.00039 -0.00002 3.10616 D59 1.01838 0.00000 -0.00042 0.00039 -0.00003 1.01835 D60 -3.11898 0.00000 -0.00024 0.00038 0.00013 -3.11885 D61 1.06082 0.00001 -0.00022 0.00041 0.00018 1.06100 D62 -1.02698 0.00001 -0.00023 0.00040 0.00017 -1.02681 D63 1.93300 0.00000 0.00116 -0.00047 0.00069 1.93369 D64 -1.24090 0.00000 0.00128 -0.00046 0.00082 -1.24008 D65 -2.16690 -0.00000 0.00126 -0.00045 0.00080 -2.16610 D66 0.94238 -0.00001 0.00138 -0.00045 0.00093 0.94331 D67 -0.10490 -0.00000 0.00106 -0.00042 0.00064 -0.10426 D68 3.00437 -0.00000 0.00118 -0.00041 0.00077 3.00514 D69 -0.00106 0.00000 -0.00006 -0.00002 -0.00008 -0.00114 D70 -3.14158 -0.00000 -0.00012 -0.00004 -0.00016 3.14145 D71 3.13554 0.00001 0.00008 0.00003 0.00011 3.13565 D72 -0.00498 0.00000 0.00002 0.00001 0.00003 -0.00495 D73 3.14102 0.00000 0.00011 0.00002 0.00014 3.14116 D74 0.00772 0.00000 0.00013 0.00003 0.00015 0.00787 D75 0.00429 -0.00000 -0.00003 -0.00002 -0.00005 0.00424 D76 -3.12901 -0.00000 -0.00001 -0.00002 -0.00003 -3.12904 D77 -3.13840 -0.00000 -0.00006 -0.00002 -0.00008 -3.13848 D78 0.00322 -0.00000 -0.00004 -0.00003 -0.00007 0.00315 D79 0.00213 -0.00000 -0.00000 0.00001 0.00000 0.00213 D80 -3.13943 0.00000 0.00002 -0.00001 0.00001 -3.13942 D81 -0.00089 0.00000 0.00002 0.00002 0.00004 -0.00085 D82 -3.14095 0.00000 0.00001 -0.00001 -0.00000 -3.14095 D83 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D84 -0.00781 -0.00000 -0.00001 -0.00001 -0.00002 -0.00783 D85 0.00070 -0.00000 -0.00034 0.00001 -0.00033 0.00037 D86 -3.13834 -0.00000 -0.00142 -0.00008 -0.00150 -3.13984 D87 3.14002 0.00000 0.00037 0.00002 0.00039 3.14042 D88 0.00099 -0.00000 -0.00071 -0.00006 -0.00077 0.00021 D89 -3.07432 -0.00001 -0.01096 -0.00019 -0.01115 -3.08547 D90 0.06773 -0.00001 -0.01090 -0.00017 -0.01107 0.05665 D91 0.06964 -0.00001 -0.01171 -0.00020 -0.01190 0.05773 D92 -3.07151 -0.00001 -0.01164 -0.00019 -0.01182 -3.08333 D93 -3.14148 0.00000 0.00002 0.00001 0.00004 -3.14144 D94 0.00164 -0.00000 -0.00001 -0.00000 -0.00001 0.00163 D95 0.00008 0.00000 0.00000 0.00002 0.00003 0.00011 D96 -3.13999 -0.00000 -0.00003 0.00001 -0.00002 -3.14000 D97 3.14090 -0.00000 -0.00003 -0.00003 -0.00006 3.14084 D98 -0.00223 0.00000 0.00000 -0.00001 -0.00001 -0.00224 D99 -0.00220 0.00000 -0.00002 0.00000 -0.00002 -0.00222 D100 3.13785 0.00000 0.00001 0.00002 0.00003 3.13788 D101 -3.13820 0.00000 -0.00059 -0.00000 -0.00059 -3.13879 D102 0.00839 -0.00000 -0.00141 -0.00003 -0.00144 0.00695 D103 0.00294 -0.00000 -0.00065 -0.00001 -0.00067 0.00227 D104 -3.13365 -0.00000 -0.00147 -0.00004 -0.00152 -3.13517 D105 3.13887 0.00000 0.00046 0.00001 0.00047 3.13934 D106 -0.00105 -0.00000 0.00034 -0.00000 0.00033 -0.00071 D107 -0.00229 0.00000 0.00052 0.00003 0.00055 -0.00174 D108 3.14098 0.00000 0.00041 0.00001 0.00041 3.14139 D109 -0.00159 0.00000 0.00034 -0.00000 0.00033 -0.00126 D110 -3.14076 -0.00000 -0.00008 -0.00002 -0.00010 -3.14086 D111 3.13509 0.00000 0.00114 0.00003 0.00117 3.13626 D112 -0.00408 0.00000 0.00073 0.00001 0.00074 -0.00334 D113 0.00029 -0.00000 -0.00008 -0.00002 -0.00010 0.00019 D114 -3.14031 -0.00000 -0.00021 -0.00002 -0.00023 -3.14054 D115 3.14019 -0.00000 0.00004 -0.00000 0.00004 3.14022 D116 -0.00042 0.00000 -0.00009 -0.00000 -0.00009 -0.00051 D117 -0.00046 -0.00000 0.00012 0.00001 0.00013 -0.00033 D118 -3.14120 -0.00000 -0.00009 -0.00001 -0.00010 -3.14130 D119 3.13872 0.00000 0.00053 0.00002 0.00055 3.13927 D120 -0.00202 -0.00000 0.00033 0.00001 0.00033 -0.00169 D121 0.00110 0.00000 -0.00025 0.00000 -0.00024 0.00086 D122 -3.14134 0.00000 -0.00004 0.00002 -0.00002 -3.14136 D123 -3.14148 0.00000 -0.00012 0.00000 -0.00011 -3.14159 D124 -0.00073 0.00000 0.00009 0.00002 0.00011 -0.00063 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.041102 0.000006 NO RMS Displacement 0.006191 0.000004 NO Predicted change in Energy=-1.646096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751995 -1.717787 2.566911 2 9 0 -3.569480 -1.137292 1.735484 3 9 0 -7.011492 -1.114238 -1.433817 4 8 0 -0.872938 0.280451 -1.261594 5 7 0 -2.125522 2.042444 0.719617 6 7 0 1.548680 -1.019157 0.233850 7 7 0 -1.815633 2.738893 -0.396301 8 7 0 -3.472895 3.768612 0.732703 9 7 0 8.652466 0.950370 -1.667885 10 6 0 -1.560858 -0.213548 -0.139290 11 6 0 -0.888125 -1.564969 0.261859 12 6 0 -1.436269 0.802788 1.020637 13 6 0 -3.038189 -0.460854 -0.475214 14 6 0 -0.808334 -2.522210 -0.930521 15 6 0 0.477382 -1.385358 0.870821 16 6 0 -3.969220 -0.906194 0.464695 17 6 0 -3.519525 -0.249886 -1.769743 18 6 0 2.651396 -0.971169 1.058278 19 6 0 -5.304869 -1.133087 0.174840 20 6 0 -4.851481 -0.463687 -2.112082 21 6 0 -3.114180 2.668144 1.376775 22 6 0 2.404486 -1.319471 2.364022 23 6 0 -5.723139 -0.902276 -1.127306 24 6 0 3.946946 -0.565666 0.493925 25 6 0 -2.654005 3.761892 -0.345091 26 6 0 5.120199 -0.560491 1.264654 27 6 0 4.022190 -0.170954 -0.850502 28 6 0 6.330495 -0.171767 0.714819 29 6 0 5.227430 0.219510 -1.412273 30 6 0 6.391494 0.221868 -0.630696 31 6 0 7.637577 0.623317 -1.202491 32 1 0 -1.528954 -2.010405 1.028704 33 1 0 -0.377961 1.026069 1.177857 34 1 0 -1.859350 0.407441 1.943904 35 1 0 -0.155637 -2.113283 -1.703200 36 1 0 -1.800320 -2.688088 -1.358417 37 1 0 -0.407221 -3.486936 -0.609043 38 1 0 -1.068947 1.236081 -1.321723 39 1 0 -2.815775 0.084746 -2.523404 40 1 0 -5.989764 -1.477239 0.940545 41 1 0 -5.211362 -0.296479 -3.120992 42 1 0 -3.528878 2.296911 2.303647 43 1 0 3.087751 -1.361877 3.200158 44 1 0 -2.665637 4.524845 -1.111513 45 1 0 5.095567 -0.865976 2.305326 46 1 0 3.117416 -0.174349 -1.447672 47 1 0 7.230616 -0.172516 1.320122 48 1 0 5.273467 0.523642 -2.452603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438850 0.000000 3 F 8.754532 4.678937 0.000000 4 O 4.614197 4.273618 6.297354 0.000000 5 N 5.082513 3.636993 6.202791 2.932368 0.000000 6 N 2.562414 5.335206 8.721622 3.128829 4.807196 7 N 5.935936 4.758708 6.551336 2.771524 1.351424 8 N 7.163420 5.008272 6.407628 4.785839 2.189804 9 N 9.352540 12.857574 15.801170 9.557572 11.093143 10 C 3.864654 2.898732 5.674192 1.405999 2.479126 11 C 2.833128 3.089360 6.369780 2.393056 3.841109 12 C 3.678690 2.970775 6.386114 2.408060 1.449976 13 C 5.019950 2.372135 4.139199 2.419967 2.920116 14 C 3.913279 4.080381 6.380820 2.822887 5.029315 15 C 1.750041 4.145633 7.840159 3.024149 4.306715 16 C 5.231431 1.352074 3.592081 3.738337 3.486929 17 C 6.261564 3.616159 3.613002 2.746616 3.659909 18 C 2.537939 6.259832 9.980101 4.401055 5.658224 19 C 6.538309 2.333925 2.345356 4.868618 4.526480 20 C 7.407070 4.111087 2.355612 4.135925 4.661552 21 C 5.966584 3.849326 6.115135 4.205381 1.341939 22 C 1.711884 6.009702 10.155115 5.142602 5.876012 23 C 7.499311 3.590132 1.341168 4.994129 5.002534 24 C 3.978991 7.639692 11.140220 5.198947 6.612718 25 C 7.078663 5.400823 6.629454 4.016542 2.090311 26 C 4.702809 8.721519 12.440511 6.557957 7.718342 27 C 4.976503 8.078031 11.089283 4.933056 6.720028 28 C 6.077836 9.999175 13.546716 7.483325 8.741109 29 C 6.294167 9.441128 12.311399 6.102533 7.869812 30 C 6.766897 10.327978 13.493340 7.292012 8.813479 31 C 8.191483 11.718769 14.753570 8.517623 10.051195 32 H 2.766665 2.329294 6.076623 3.305124 4.108164 33 H 3.276434 3.895751 7.443487 2.598436 2.072914 34 H 3.424011 2.313911 6.345792 3.356241 2.059845 35 H 4.383385 4.942816 6.933499 2.537617 5.198130 36 H 4.781631 3.886788 5.444171 3.111533 5.177056 37 H 3.815803 4.584487 7.065858 3.851743 5.940702 38 H 5.211779 4.607828 6.391432 0.977376 2.435907 39 H 6.472204 4.494394 4.497644 2.324883 3.850483 40 H 6.939326 2.570071 2.610229 5.841301 5.231572 41 H 8.362654 5.195008 2.599184 4.755222 5.453737 42 H 5.874775 3.481122 6.142734 4.881708 2.131505 43 H 2.446105 6.820149 11.114394 6.188015 6.702291 44 H 8.011334 6.401728 7.126681 4.609900 3.131626 45 H 4.434030 8.688001 12.673740 7.047004 7.944652 46 H 4.908594 7.468220 10.172431 4.020496 6.090953 47 H 6.776052 10.851055 14.536460 8.516926 9.633482 48 H 7.117810 9.924539 12.435465 6.265456 8.192361 6 7 8 9 10 6 N 0.000000 7 N 5.083172 0.000000 8 N 6.956134 2.254215 0.000000 9 N 7.613108 10.695646 12.677921 0.000000 10 C 3.233800 2.974538 4.502650 10.392463 0.000000 11 C 2.497341 4.451593 5.945571 10.053543 1.561995 12 C 3.584471 2.429019 3.609275 10.441863 1.547221 13 C 4.674809 3.426259 4.420001 11.835769 1.535093 14 C 3.028274 5.383238 7.031404 10.104912 2.553871 15 C 1.299043 4.885997 6.495165 8.873142 2.558883 16 C 5.523882 4.320407 4.708713 12.934516 2.577745 17 C 5.503896 3.704374 4.734209 12.231450 2.548740 18 C 1.377667 5.986210 7.751029 6.865648 4.444236 19 C 6.854750 5.243396 5.262508 14.231782 3.868055 20 C 6.839152 4.734638 5.282580 13.585045 3.844825 21 C 6.053489 2.198870 1.324589 12.274961 3.607688 22 C 2.315217 6.472953 7.943136 7.774684 4.818049 23 C 7.399038 5.390833 5.508214 14.504570 4.333025 24 C 2.454583 6.702234 8.596338 5.395712 5.555255 25 C 6.391883 1.323637 1.353612 11.725644 4.128129 26 C 3.745488 7.858147 9.636667 4.833156 6.835784 27 C 2.830817 6.538631 8.614117 4.833729 5.628327 28 C 4.880078 8.721579 10.565669 3.511128 7.937550 29 C 4.216304 7.548790 9.638086 3.511462 6.920178 30 C 5.073503 8.587625 10.570924 2.592001 7.979409 31 C 6.468034 9.720534 11.708135 1.163424 9.297415 32 H 3.329594 4.966755 6.104388 10.940708 2.143344 33 H 2.964126 2.734711 4.159125 9.468505 2.161197 34 H 4.071134 3.303656 3.920205 11.128255 2.194179 35 H 2.802494 5.292182 7.178754 9.325765 2.833629 36 H 4.066503 5.511626 6.989940 11.072257 2.768927 37 H 3.259747 6.386692 7.990095 10.143410 3.502373 38 H 3.789179 1.916348 4.051339 9.731770 1.934308 39 H 5.279159 3.545328 4.960333 11.532639 2.710682 40 H 7.585340 6.081636 5.822094 15.069575 4.730557 41 H 7.581253 5.307391 5.864998 13.995424 4.714192 42 H 6.407961 3.228046 2.153347 12.882989 4.017892 43 H 3.359342 7.334440 8.686330 7.746637 5.837820 44 H 7.092703 2.103250 2.150509 11.882167 4.961666 45 H 4.110339 8.249761 9.867679 5.633565 7.121081 46 H 2.449928 5.824718 7.983306 5.652457 4.857946 47 H 5.846468 9.656969 11.421151 3.494383 8.911879 48 H 4.844718 7.706560 9.857730 3.495070 7.252783 11 12 13 14 15 11 C 0.000000 12 C 2.546071 0.000000 13 C 2.526879 2.529922 0.000000 14 C 1.531159 3.906012 3.070627 0.000000 15 C 1.505890 2.910753 3.876306 2.488037 0.000000 16 C 3.157258 3.105726 1.395914 3.814360 4.490747 17 C 3.575069 3.637898 1.397140 3.635699 4.923123 18 C 3.676287 4.456157 5.914676 4.281446 2.221042 19 C 4.438662 4.407840 2.452001 4.834285 5.829447 20 C 4.749379 4.804327 2.442821 4.688352 6.176080 21 C 4.910968 2.534122 3.636793 6.130278 5.439318 22 C 3.914160 4.589125 6.198483 4.756344 2.438796 23 C 5.074081 5.089023 2.798042 5.178631 6.532407 24 C 4.942709 5.579345 7.052824 5.335710 3.584944 25 C 5.644658 3.479136 4.242182 6.575650 6.146398 26 C 6.173697 6.701144 8.342443 6.619262 4.731940 27 C 5.224158 5.851847 7.076287 5.372967 4.123517 28 C 7.365776 7.833639 9.448385 7.693803 5.979638 29 C 6.586888 7.117875 8.346342 6.646770 5.509181 30 C 7.548662 8.021112 9.455644 7.710861 6.309869 31 C 8.923032 9.343938 10.755293 9.016746 7.720219 32 H 1.094133 2.814731 2.634514 2.149372 2.107367 33 H 2.795139 1.092972 3.467044 4.149791 2.576987 34 H 2.768204 1.089825 2.827672 4.236721 3.134637 35 H 2.167635 4.190796 3.542256 1.090994 2.748849 36 H 2.172278 4.240123 2.696839 1.092999 3.443041 37 H 2.164185 4.702822 4.012117 1.093132 2.718299 38 H 3.222780 2.410253 2.733876 3.787573 3.751043 39 H 3.767637 3.870252 2.131251 3.655587 4.952459 40 H 5.147332 5.093060 3.427712 5.607144 6.468174 41 H 5.634103 5.710762 3.427805 5.398027 7.034346 42 H 5.104566 2.873593 3.945645 6.409769 5.626919 43 H 4.947973 5.468349 7.200509 5.795546 3.498627 44 H 6.490881 4.462188 5.039927 7.289947 6.981312 45 H 6.361518 6.862949 8.605434 6.933243 4.863660 46 H 4.571725 5.270995 6.238527 4.603412 3.716413 47 H 8.304987 8.726729 10.428553 8.672437 6.875975 48 H 7.049526 7.560547 8.600170 6.970096 6.139369 16 17 18 19 20 16 C 0.000000 17 C 2.371852 0.000000 18 C 6.647490 6.826289 0.000000 19 C 1.385443 2.783685 8.006799 0.000000 20 C 2.759343 1.391766 8.160997 2.425627 0.000000 21 C 3.786671 4.310426 6.825533 4.548969 4.999870 22 C 6.663511 7.302462 1.373771 8.016322 8.568368 23 C 2.368694 2.386263 8.655308 1.387014 1.386337 24 C 7.923541 7.808464 1.470163 9.274690 9.176818 25 C 4.916968 4.344320 7.246971 5.590906 5.080027 26 C 9.131100 9.162362 2.511222 10.497504 10.528348 27 C 8.132218 7.597941 2.482511 9.432447 8.967682 28 C 10.328896 10.158841 3.780579 11.687489 11.537468 29 C 9.453496 8.766832 3.762617 10.736748 10.126250 30 C 10.479352 9.987407 4.273676 11.802106 11.360853 31 C 11.825255 11.205587 5.702233 13.133503 12.569228 32 H 2.737204 3.859159 4.307692 3.969421 4.826599 33 H 4.139974 4.492865 3.630463 5.471967 5.749387 34 H 2.892274 4.120611 4.799138 4.168263 5.114952 35 H 4.549753 3.846092 4.099954 5.567981 4.993926 36 H 3.347090 3.011592 5.348458 4.129257 3.850396 37 H 4.527802 4.638121 4.296997 5.490176 5.581273 38 H 4.023955 2.900715 4.937338 5.078946 4.221545 39 H 3.352781 1.084089 6.620677 3.867716 2.148037 40 H 2.152933 3.867058 8.656766 1.083432 3.411965 41 H 3.843412 2.165723 8.929975 3.401641 1.084146 42 H 3.719614 4.804037 7.101202 4.410312 5.372974 43 H 7.582298 8.342214 2.220520 8.924179 9.594688 44 H 5.803443 4.894941 7.948899 6.374359 5.537554 45 H 9.249860 9.550160 2.745936 10.619764 10.891239 46 H 7.376527 6.645180 2.670558 8.630562 8.001779 47 H 11.256393 11.185651 4.655714 12.624292 12.563514 48 H 9.797057 8.853324 4.629903 11.024944 10.178671 21 22 23 24 25 21 C 0.000000 22 C 6.879783 0.000000 23 C 5.081828 8.855604 0.000000 24 C 7.816422 2.538635 9.810823 0.000000 25 C 2.091140 7.664717 5.637899 7.937523 0.000000 26 C 8.845431 3.026509 11.109287 1.403770 9.039497 27 C 7.996813 3.777463 9.776651 1.403190 7.764940 28 C 9.884593 4.410288 12.215448 2.425954 9.865005 29 C 9.130008 4.959625 11.011565 2.426877 8.706570 30 C 10.018585 5.219224 12.176808 2.803711 9.717737 31 C 11.244297 6.624174 13.447744 4.232288 10.793630 32 H 4.952061 4.210988 4.844328 5.688475 6.039243 33 H 3.197323 3.827605 6.132147 4.658992 3.870978 34 H 2.647076 4.619418 5.106521 6.063205 4.138033 35 H 6.411027 4.871003 5.726716 4.904454 6.527173 36 H 6.156031 5.780144 4.316369 6.400540 6.584667 37 H 7.011142 4.630629 5.933638 5.358090 7.593630 38 H 3.676367 5.672769 5.125609 5.630458 3.137824 39 H 4.687685 7.287654 3.372843 7.433822 4.276987 40 H 5.063939 8.515551 2.162794 9.988425 6.342605 41 H 5.780750 9.441030 2.145621 9.849604 5.542209 42 H 1.081148 6.948862 5.178901 8.207155 3.150775 43 H 7.617726 1.080634 9.827002 2.948875 8.472872 44 H 3.136895 8.481836 6.229142 8.498058 1.081497 45 H 8.986220 2.729655 11.350272 2.165800 9.407324 46 H 7.408782 4.043339 8.876256 2.147336 7.072410 47 H 10.727878 5.069198 13.203114 3.408762 10.768391 48 H 9.466554 5.901525 11.167587 3.410026 8.818882 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.385006 2.788996 0.000000 29 C 2.790312 1.385875 2.427833 0.000000 30 C 2.412598 2.411685 1.403238 1.402111 0.000000 31 C 3.718252 3.718303 2.452895 2.452728 1.428577 32 H 6.809490 6.142491 8.077751 7.521942 8.394650 33 H 5.723151 4.990835 6.830271 6.227336 7.052881 34 H 7.079009 6.537259 8.301788 7.843576 8.645197 35 H 6.249301 4.685507 7.189312 5.874008 7.033358 36 H 7.700698 6.363613 8.760156 7.605675 8.723717 37 H 6.528950 5.538387 7.624944 6.792069 7.744561 38 H 6.944246 5.302969 7.802646 6.378556 7.560710 39 H 8.817335 7.044271 9.705985 8.120709 9.400796 40 H 11.152432 10.254436 12.391287 11.586205 12.595686 41 H 11.226965 9.509436 12.163201 10.590294 11.878406 42 H 9.167921 8.547377 10.287176 9.736354 10.551302 43 H 2.918773 4.324271 4.255427 5.324803 5.300793 44 H 9.598232 8.175922 10.311355 8.995937 10.038846 45 H 1.084863 3.405062 2.129951 3.875076 3.388666 46 H 3.393665 1.084086 3.873016 2.146751 3.397651 47 H 2.146500 3.873707 1.084717 3.410634 2.159943 48 H 3.875156 2.148228 3.410786 1.084851 2.158796 31 32 33 34 35 31 C 0.000000 32 H 9.794897 0.000000 33 H 8.371207 3.250724 0.000000 34 H 10.006898 2.606287 1.778776 0.000000 35 H 8.274894 3.059393 4.266785 4.749532 0.000000 36 H 10.003180 2.496246 4.717071 4.526710 1.776023 37 H 9.053459 2.473994 4.853977 4.877744 1.774091 38 H 8.728875 4.034326 2.601820 3.460593 3.492549 39 H 10.550234 4.320074 4.530824 4.579927 3.546886 40 H 13.953829 4.493424 6.149407 4.649631 6.436690 41 H 13.023897 5.806690 6.602348 6.114300 5.556191 42 H 11.823013 4.917128 3.579207 2.546927 6.847145 43 H 6.635150 5.142934 4.669384 5.402080 5.926812 44 H 11.017550 6.970084 4.766142 5.190250 7.121442 45 H 4.580894 6.842789 5.900044 7.079765 6.723035 46 H 4.596547 5.576046 4.533439 6.050575 3.812824 47 H 2.676293 8.955045 7.703719 9.129783 8.213634 48 H 2.676141 8.050703 6.735823 8.379728 6.081952 36 37 38 39 40 36 H 0.000000 37 H 1.772131 0.000000 38 H 3.991911 4.822104 0.000000 39 H 3.174421 4.714110 2.412678 0.000000 40 H 4.929789 6.132283 6.057590 4.951055 0.000000 41 H 4.523457 6.290364 4.769246 2.498255 4.300719 42 H 6.422526 7.188978 4.507764 5.357483 4.707252 43 H 6.814153 5.589339 6.668953 8.348862 9.355236 44 H 7.268847 8.339159 3.661909 4.661594 7.161409 45 H 8.018501 6.756008 7.454889 9.317180 11.185742 46 H 5.523674 4.909133 4.419368 6.035485 9.504831 47 H 9.749897 8.546556 8.823052 10.759594 13.290027 48 H 7.845439 7.194002 6.481719 8.101449 11.932198 41 42 43 44 45 41 H 0.000000 42 H 6.243648 0.000000 43 H 10.486529 7.613819 0.000000 44 H 5.810670 4.167997 9.292227 0.000000 45 H 11.661991 9.186126 2.253434 10.048484 0.000000 46 H 8.496084 8.022016 4.797231 7.459164 4.298422 47 H 13.211422 11.082965 4.702387 11.221136 2.451520 48 H 10.538073 10.161087 6.347144 8.990969 4.959897 46 47 48 46 H 0.000000 47 H 4.957732 0.000000 48 H 2.479039 4.306799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737798 0.0624086 0.0594994 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4224982174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000029 -0.000287 0.000132 Rot= 1.000000 -0.000229 -0.000023 0.000030 Ang= -0.03 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3211 635. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3079 1985. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20976989 A.U. after 8 cycles NFock= 8 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 -0.000046210 0.000000301 -0.000056773 2 9 -0.000001684 0.000000084 -0.000004811 3 9 0.000038987 0.000004768 0.000019474 4 8 0.000060575 0.000013600 -0.000007466 5 7 0.000066066 -0.000033690 0.000036408 6 7 0.000038191 0.000006866 -0.000003719 7 7 0.000027734 -0.000009135 -0.000037016 8 7 0.000043101 -0.000043052 0.000004269 9 7 -0.000011910 0.000002158 -0.000004042 10 6 -0.000031947 0.000018787 0.000029105 11 6 -0.000000021 -0.000036024 -0.000014639 12 6 -0.000013662 0.000033131 0.000011814 13 6 -0.000008746 0.000015128 -0.000086452 14 6 0.000003448 -0.000032433 -0.000045181 15 6 -0.000003295 -0.000012476 0.000097321 16 6 -0.000074151 -0.000024376 0.000047245 17 6 0.000006677 -0.000000561 0.000011471 18 6 -0.000086939 -0.000023091 -0.000026304 19 6 0.000088464 0.000004234 0.000063455 20 6 -0.000027413 -0.000011022 0.000025350 21 6 -0.000072004 0.000014179 -0.000010706 22 6 0.000063534 0.000011721 0.000026235 23 6 -0.000045559 0.000017355 -0.000094794 24 6 0.000050570 0.000005226 0.000018903 25 6 -0.000053866 0.000026843 0.000048805 26 6 0.000030993 0.000003982 0.000004863 27 6 -0.000003939 0.000022817 -0.000084964 28 6 -0.000029691 -0.000021949 0.000046627 29 6 -0.000015314 -0.000009870 0.000031744 30 6 0.000005997 0.000017239 -0.000052921 31 6 -0.000001112 -0.000004695 0.000019945 32 1 0.000013742 0.000005788 -0.000000739 33 1 0.000003447 -0.000011706 -0.000012849 34 1 0.000000330 0.000008949 -0.000003222 35 1 0.000000194 0.000010189 0.000006098 36 1 0.000008221 0.000010096 0.000004129 37 1 -0.000011232 0.000008990 -0.000000151 38 1 -0.000028554 0.000000451 -0.000002704 39 1 0.000011528 0.000004850 0.000011282 40 1 -0.000014950 -0.000004879 -0.000006160 41 1 -0.000008539 0.000004778 -0.000005052 42 1 0.000004975 0.000012241 0.000008652 43 1 0.000013494 -0.000006617 -0.000008760 44 1 0.000007411 -0.000003833 0.000002534 45 1 -0.000011414 -0.000001997 -0.000001445 46 1 0.000009305 0.000000649 0.000008699 47 1 0.000008879 -0.000000325 0.000001238 48 1 -0.000003709 0.000006333 -0.000014793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097321 RMS 0.000030487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057639 RMS 0.000014702 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= -2.82D-07 DEPred=-1.65D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.35D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00008 0.00242 0.00348 0.00426 0.00716 Eigenvalues --- 0.00760 0.00977 0.01281 0.01468 0.01502 Eigenvalues --- 0.01770 0.01784 0.01862 0.02009 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02177 0.02188 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02281 Eigenvalues --- 0.02405 0.02471 0.02505 0.02924 0.03315 Eigenvalues --- 0.03867 0.04597 0.04818 0.04981 0.05320 Eigenvalues --- 0.05592 0.05608 0.05677 0.05827 0.06018 Eigenvalues --- 0.06727 0.07802 0.08698 0.09413 0.12942 Eigenvalues --- 0.15075 0.15893 0.15993 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16062 0.16119 0.16165 0.16454 0.17028 Eigenvalues --- 0.17579 0.18926 0.19227 0.22039 0.22184 Eigenvalues --- 0.22604 0.22934 0.23531 0.24013 0.24052 Eigenvalues --- 0.24334 0.24711 0.24819 0.24995 0.25013 Eigenvalues --- 0.25019 0.25315 0.25797 0.26044 0.26514 Eigenvalues --- 0.27527 0.28325 0.28769 0.29228 0.31289 Eigenvalues --- 0.31612 0.32205 0.33399 0.33833 0.34439 Eigenvalues --- 0.34490 0.34502 0.34643 0.34797 0.35149 Eigenvalues --- 0.35395 0.35400 0.35454 0.35481 0.35517 Eigenvalues --- 0.35545 0.35611 0.35862 0.35929 0.36213 Eigenvalues --- 0.36673 0.40738 0.41576 0.42132 0.42326 Eigenvalues --- 0.42788 0.43222 0.44765 0.45342 0.46288 Eigenvalues --- 0.46510 0.46674 0.47386 0.47516 0.47590 Eigenvalues --- 0.48090 0.48436 0.49129 0.51947 0.52667 Eigenvalues --- 0.53503 0.54498 0.56177 0.59533 0.61909 Eigenvalues --- 0.64083 0.83718 1.27105 Eigenvalue 1 is 8.15D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50868 0.50685 0.47682 0.47499 0.06413 D86 D102 D4 D111 D88 1 0.06276 0.06232 -0.05158 -0.04975 0.03212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.95634198D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84728 1.96656 -1.81384 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00954369 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00007234 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 3.30710 -0.00004 0.00001 -0.00024 -0.00023 3.30687 R2 3.23499 0.00005 -0.00018 0.00014 -0.00005 3.23495 R3 2.55505 -0.00001 -0.00001 -0.00004 -0.00005 2.55500 R4 2.53444 -0.00004 0.00015 -0.00003 0.00012 2.53456 R5 2.65695 0.00003 -0.00003 0.00012 0.00008 2.65704 R6 1.84697 0.00000 0.00001 0.00003 0.00004 1.84701 R7 2.55382 0.00002 0.00001 0.00006 0.00008 2.55390 R8 2.74006 -0.00004 0.00012 -0.00003 0.00009 2.74015 R9 2.53590 0.00004 -0.00012 0.00002 -0.00010 2.53580 R10 2.45484 0.00002 -0.00005 0.00005 -0.00001 2.45483 R11 2.60341 -0.00004 0.00012 -0.00010 0.00002 2.60343 R12 2.50131 0.00003 -0.00004 0.00003 -0.00001 2.50131 R13 2.50311 -0.00004 0.00009 -0.00005 0.00004 2.50315 R14 2.55796 -0.00003 0.00003 -0.00008 -0.00005 2.55790 R15 2.19855 -0.00001 -0.00001 -0.00002 -0.00003 2.19852 R16 2.95174 0.00004 -0.00020 0.00006 -0.00013 2.95161 R17 2.92382 0.00001 -0.00006 0.00004 -0.00003 2.92380 R18 2.90091 0.00004 -0.00004 0.00006 0.00002 2.90092 R19 2.89347 0.00002 -0.00003 0.00006 0.00003 2.89350 R20 2.84572 0.00002 -0.00003 0.00006 0.00003 2.84575 R21 2.06761 -0.00001 0.00002 0.00000 0.00002 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05947 -0.00001 0.00004 0.00000 0.00004 2.05951 R24 2.63790 0.00005 -0.00006 0.00011 0.00005 2.63794 R25 2.64021 -0.00002 0.00001 -0.00008 -0.00007 2.64014 R26 2.06168 -0.00000 0.00001 -0.00002 -0.00001 2.06167 R27 2.06547 -0.00001 0.00005 -0.00002 0.00003 2.06550 R28 2.06572 -0.00001 0.00003 -0.00002 0.00001 2.06573 R29 2.61811 -0.00005 0.00013 -0.00008 0.00005 2.61815 R30 2.63006 0.00002 -0.00002 0.00007 0.00005 2.63010 R31 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59605 0.00000 0.00002 0.00003 0.00005 2.59610 R33 2.77820 0.00003 -0.00003 0.00008 0.00005 2.77825 R34 2.62108 0.00006 -0.00015 0.00009 -0.00006 2.62102 R35 2.04739 0.00001 -0.00002 0.00001 -0.00001 2.04738 R36 2.61980 -0.00003 0.00003 -0.00008 -0.00005 2.61975 R37 2.04874 0.00001 -0.00003 0.00001 -0.00002 2.04872 R38 2.04307 -0.00000 0.00002 0.00001 0.00002 2.04310 R39 2.04210 0.00000 -0.00005 0.00001 -0.00005 2.04206 R40 2.65274 0.00000 0.00006 -0.00002 0.00004 2.65278 R41 2.65165 0.00005 -0.00008 0.00005 -0.00002 2.65162 R42 2.04373 -0.00000 0.00001 0.00001 0.00001 2.04375 R43 2.61728 -0.00003 0.00001 -0.00006 -0.00004 2.61724 R44 2.05009 0.00000 0.00002 0.00001 0.00003 2.05012 R45 2.61892 -0.00003 0.00005 -0.00002 0.00003 2.61895 R46 2.04862 -0.00001 0.00001 -0.00002 -0.00001 2.04862 R47 2.65174 0.00004 -0.00008 0.00006 -0.00002 2.65171 R48 2.04982 0.00001 -0.00001 0.00002 0.00001 2.04982 R49 2.64961 0.00001 -0.00005 -0.00001 -0.00006 2.64955 R50 2.05007 0.00001 -0.00003 0.00003 0.00000 2.05007 R51 2.69962 -0.00002 0.00005 -0.00001 0.00005 2.69966 A1 1.56321 0.00000 -0.00001 0.00006 0.00005 1.56326 A2 1.86975 -0.00002 0.00024 -0.00016 0.00008 1.86983 A3 2.09788 0.00001 -0.00011 0.00007 -0.00004 2.09784 A4 1.91030 -0.00000 0.00001 -0.00000 0.00001 1.91031 A5 2.27468 -0.00000 0.00010 -0.00007 0.00003 2.27471 A6 1.95679 -0.00000 0.00007 -0.00001 0.00006 1.95686 A7 1.79375 -0.00002 0.00004 -0.00001 0.00003 1.79378 A8 1.79180 0.00002 0.00000 0.00009 0.00010 1.79189 A9 1.87366 -0.00000 0.00005 -0.00007 -0.00002 1.87364 A10 1.90522 -0.00001 0.00016 -0.00012 0.00004 1.90526 A11 1.93135 0.00000 -0.00009 0.00007 -0.00003 1.93132 A12 1.91889 0.00000 0.00003 0.00004 0.00007 1.91897 A13 1.90848 -0.00000 0.00007 0.00001 0.00008 1.90855 A14 1.92556 0.00001 -0.00021 0.00007 -0.00014 1.92543 A15 1.94265 -0.00000 -0.00004 0.00000 -0.00004 1.94261 A16 1.97273 -0.00000 0.00021 -0.00005 0.00015 1.97288 A17 1.85456 -0.00000 0.00012 0.00001 0.00013 1.85470 A18 1.92008 0.00000 0.00007 0.00006 0.00013 1.92022 A19 1.89843 0.00001 -0.00021 0.00005 -0.00016 1.89827 A20 1.87154 -0.00000 -0.00017 -0.00008 -0.00025 1.87129 A21 1.94731 -0.00000 0.00007 0.00007 0.00014 1.94745 A22 1.89176 0.00001 -0.00015 0.00009 -0.00006 1.89171 A23 1.87704 -0.00001 0.00007 -0.00012 -0.00005 1.87700 A24 1.89653 -0.00001 0.00021 -0.00011 0.00010 1.89663 A25 1.94503 0.00001 -0.00015 0.00003 -0.00011 1.94491 A26 1.90513 0.00000 -0.00005 0.00003 -0.00002 1.90511 A27 2.14829 -0.00001 0.00004 -0.00014 -0.00010 2.14819 A28 2.10596 0.00001 -0.00003 0.00008 0.00005 2.10601 A29 2.02892 0.00001 -0.00001 0.00006 0.00005 2.02898 A30 1.92664 -0.00001 0.00010 -0.00008 0.00001 1.92665 A31 1.93099 -0.00001 0.00001 -0.00004 -0.00003 1.93096 A32 1.91967 -0.00000 0.00007 -0.00000 0.00007 1.91974 A33 1.89926 0.00001 -0.00008 0.00003 -0.00005 1.89921 A34 1.89605 0.00001 -0.00007 0.00007 0.00000 1.89605 A35 1.89043 0.00000 -0.00003 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-0.00044 0.00061 0.00017 -3.11868 D61 1.06100 0.00000 -0.00041 0.00065 0.00024 1.06125 D62 -1.02681 0.00000 -0.00042 0.00064 0.00022 -1.02659 D63 1.93369 -0.00000 0.00187 -0.00092 0.00095 1.93464 D64 -1.24008 -0.00000 0.00206 -0.00088 0.00118 -1.23890 D65 -2.16610 -0.00001 0.00202 -0.00091 0.00111 -2.16498 D66 0.94331 -0.00001 0.00221 -0.00087 0.00134 0.94465 D67 -0.10426 0.00000 0.00171 -0.00086 0.00086 -0.10341 D68 3.00514 -0.00000 0.00190 -0.00082 0.00109 3.00623 D69 -0.00114 0.00000 -0.00009 -0.00003 -0.00012 -0.00127 D70 3.14145 -0.00000 -0.00018 -0.00005 -0.00023 3.14122 D71 3.13565 0.00000 0.00012 -0.00000 0.00012 3.13576 D72 -0.00495 0.00000 0.00003 -0.00002 0.00001 -0.00494 D73 3.14116 0.00000 0.00017 0.00002 0.00019 3.14135 D74 0.00787 0.00000 0.00019 0.00002 0.00022 0.00809 D75 0.00424 -0.00000 -0.00004 -0.00001 -0.00005 0.00420 D76 -3.12904 -0.00000 -0.00001 -0.00000 -0.00002 -3.12906 D77 -3.13848 -0.00000 -0.00010 0.00001 -0.00009 -3.13857 D78 0.00315 -0.00000 -0.00006 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0.00003 -0.00001 -3.14001 D97 3.14084 0.00000 -0.00004 -0.00005 -0.00009 3.14075 D98 -0.00224 0.00000 0.00000 -0.00003 -0.00002 -0.00226 D99 -0.00222 0.00000 -0.00003 0.00000 -0.00003 -0.00225 D100 3.13788 0.00000 0.00001 0.00002 0.00003 3.13792 D101 -3.13879 -0.00000 -0.00091 0.00001 -0.00090 -3.13969 D102 0.00695 -0.00000 -0.00218 -0.00001 -0.00219 0.00476 D103 0.00227 -0.00000 -0.00101 -0.00001 -0.00102 0.00125 D104 -3.13517 -0.00000 -0.00228 -0.00004 -0.00232 -3.13749 D105 3.13934 0.00000 0.00071 0.00000 0.00071 3.14006 D106 -0.00071 -0.00000 0.00053 -0.00002 0.00051 -0.00021 D107 -0.00174 0.00000 0.00081 0.00003 0.00084 -0.00090 D108 3.14139 -0.00000 0.00063 0.00000 0.00063 -3.14116 D109 -0.00126 0.00000 0.00052 -0.00001 0.00052 -0.00074 D110 -3.14086 -0.00000 -0.00012 -0.00002 -0.00014 -3.14100 D111 3.13626 0.00000 0.00177 0.00002 0.00179 3.13805 D112 -0.00334 0.00000 0.00113 0.00000 0.00113 -0.00221 D113 0.00019 -0.00000 -0.00012 -0.00003 -0.00015 0.00004 D114 -3.14054 -0.00000 -0.00032 -0.00003 -0.00035 -3.14089 D115 3.14022 0.00000 0.00006 -0.00000 0.00006 3.14028 D116 -0.00051 0.00000 -0.00014 -0.00000 -0.00014 -0.00064 D117 -0.00033 0.00000 0.00018 0.00001 0.00019 -0.00014 D118 -3.14130 -0.00000 -0.00013 -0.00002 -0.00015 -3.14145 D119 3.13927 0.00000 0.00082 0.00002 0.00084 3.14012 D120 -0.00169 0.00000 0.00050 0.00000 0.00051 -0.00119 D121 0.00086 0.00000 -0.00038 0.00001 -0.00037 0.00049 D122 -3.14136 0.00000 -0.00006 0.00003 -0.00003 -3.14139 D123 -3.14159 0.00000 -0.00018 0.00001 -0.00017 3.14142 D124 -0.00063 0.00000 0.00013 0.00003 0.00016 -0.00046 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.063584 0.000006 NO RMS Displacement 0.009547 0.000004 NO Predicted change in Energy=-2.384077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751659 -1.724326 2.563143 2 9 0 -3.568327 -1.139564 1.734727 3 9 0 -7.012977 -1.110267 -1.431685 4 8 0 -0.873614 0.281474 -1.262413 5 7 0 -2.124291 2.041458 0.721893 6 7 0 1.548558 -1.019233 0.232232 7 7 0 -1.814600 2.739296 -0.393263 8 7 0 -3.470808 3.768187 0.737865 9 7 0 8.652964 0.950880 -1.666452 10 6 0 -1.560909 -0.213787 -0.140227 11 6 0 -0.888268 -1.565832 0.258689 12 6 0 -1.435394 0.801057 1.020887 13 6 0 -3.038561 -0.460171 -0.475454 14 6 0 -0.808851 -2.521212 -0.935226 15 6 0 0.477264 -1.387505 0.868007 16 6 0 -3.968992 -0.906505 0.464616 17 6 0 -3.520852 -0.247029 -1.769231 18 6 0 2.651076 -0.972677 1.057022 19 6 0 -5.305005 -1.132352 0.175507 20 6 0 -4.853207 -0.459753 -2.110788 21 6 0 -3.112347 2.666663 1.380319 22 6 0 2.404035 -1.324899 2.361718 23 6 0 -5.724197 -0.899406 -1.125930 24 6 0 3.946661 -0.565773 0.493694 25 6 0 -2.652481 3.762605 -0.340327 26 6 0 5.116187 -0.542388 1.269767 27 6 0 4.025816 -0.188089 -0.855379 28 6 0 6.326625 -0.153644 0.720311 29 6 0 5.231242 0.202420 -1.416753 30 6 0 6.391654 0.222259 -0.630063 31 6 0 7.637914 0.623840 -1.201439 32 1 0 -1.528976 -2.012560 1.024899 33 1 0 -0.376949 1.023756 1.178016 34 1 0 -1.858266 0.404629 1.943811 35 1 0 -0.156182 -2.111218 -1.707352 36 1 0 -1.800952 -2.686124 -1.363273 37 1 0 -0.407956 -3.486583 -0.615391 38 1 0 -1.069054 1.237336 -1.321023 39 1 0 -2.817580 0.088429 -2.522972 40 1 0 -5.989367 -1.477324 0.941314 41 1 0 -5.213839 -0.290847 -3.119137 42 1 0 -3.526824 2.294468 2.306919 43 1 0 3.087292 -1.371043 3.197629 44 1 0 -2.664142 4.526627 -1.105692 45 1 0 5.088585 -0.832329 2.314819 46 1 0 3.123924 -0.204938 -1.456659 47 1 0 7.223731 -0.140154 1.329932 48 1 0 5.280182 0.492962 -2.460829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437397 0.000000 3 F 8.753588 4.678957 0.000000 4 O 4.615152 4.273603 6.297411 0.000000 5 N 5.083544 3.637303 6.202461 2.932441 0.000000 6 N 2.562294 5.334274 8.722201 3.129332 4.805977 7 N 5.937166 4.759144 6.551380 2.771600 1.351465 8 N 7.164396 5.008919 6.407279 4.785781 2.189739 9 N 9.352905 12.856824 15.802695 9.558611 11.092465 10 C 3.864960 2.898662 5.674203 1.406044 2.479270 11 C 2.832842 3.089192 6.370005 2.393012 3.841205 12 C 3.679581 2.970687 6.385742 2.408116 1.450025 13 C 5.019654 2.372156 4.139201 2.419988 2.920219 14 C 3.912647 4.080724 6.381882 2.822463 5.029353 15 C 1.749922 4.144814 7.840227 3.024740 4.306649 16 C 5.230411 1.352047 3.592119 3.738355 3.487062 17 C 6.261487 3.616157 3.613040 2.746643 3.659679 18 C 2.537944 6.258443 9.980306 4.401831 5.656983 19 C 6.537157 2.333939 2.345362 4.868650 4.526428 20 C 7.406706 4.111088 2.355622 4.135979 4.661236 21 C 5.967445 3.849791 6.114531 4.205364 1.341887 22 C 1.711859 6.008043 10.154610 5.143709 5.875978 23 C 7.498431 3.590099 1.341232 4.994123 5.002245 24 C 3.979059 7.638354 11.140791 5.199691 6.611066 25 C 7.079881 5.401471 6.629470 4.016576 2.090369 26 C 4.703074 8.717430 12.439331 6.555029 7.707201 27 C 4.976588 8.079911 11.092227 4.938682 6.729226 28 C 6.078102 9.995556 13.545892 7.480907 8.731349 29 C 6.294330 9.442730 12.314393 6.107318 7.877800 30 C 6.767223 10.327053 13.494531 7.292975 8.812412 31 C 8.191854 11.717956 14.754956 8.518628 10.050348 32 H 2.765967 2.329147 6.076447 3.305132 4.108683 33 H 3.277847 3.895481 7.443216 2.598722 2.072914 34 H 3.424578 2.313559 6.345071 3.356275 2.059869 35 H 4.383035 4.943152 6.934950 2.537253 5.198019 36 H 4.780965 3.887552 5.445476 3.110750 5.177113 37 H 3.814884 4.584702 7.066790 3.851458 5.940823 38 H 5.212791 4.607996 6.391690 0.977397 2.435908 39 H 6.472566 4.494395 4.497682 2.324925 3.850211 40 H 6.937779 2.570024 2.610293 5.841294 5.231519 41 H 8.362436 5.195000 2.599200 4.755263 5.453299 42 H 5.875523 3.481623 6.141876 4.881782 2.131529 43 H 2.445928 6.818426 11.113685 6.189634 6.703360 44 H 8.012644 6.402441 7.126935 4.609976 3.131705 45 H 4.434664 8.681763 12.671280 7.041659 7.926011 46 H 4.908665 7.472931 10.177279 4.031704 6.110331 47 H 6.776291 10.845791 14.534494 8.512639 9.618454 48 H 7.117877 9.927937 12.439905 6.272968 8.206935 6 7 8 9 10 6 N 0.000000 7 N 5.082186 0.000000 8 N 6.954789 2.254128 0.000000 9 N 7.613077 10.695295 12.676901 0.000000 10 C 3.233613 2.974741 4.502763 10.392739 0.000000 11 C 2.497517 4.451658 5.945660 10.053613 1.561924 12 C 3.583211 2.429071 3.609276 10.441226 1.547206 13 C 4.674936 3.426576 4.420180 11.836440 1.535102 14 C 3.029237 5.383140 7.031486 10.105249 2.553787 15 C 1.299040 4.886095 6.495027 8.873196 2.558965 16 C 5.523592 4.320790 4.709097 12.934648 2.577704 17 C 5.504641 3.704419 4.733919 12.233043 2.548751 18 C 1.377676 5.985343 7.749523 6.865861 4.444113 19 C 6.854731 5.243671 5.262680 14.232272 3.868036 20 C 6.839982 4.734653 5.282170 13.586905 3.844845 21 C 6.052105 2.198867 1.324612 12.273927 3.607771 22 C 2.315164 6.473367 7.942934 7.775245 4.818203 23 C 7.399454 5.390908 5.507986 14.505808 4.332972 24 C 2.454565 6.700918 8.594282 5.395902 5.555095 25 C 6.390815 1.323634 1.353584 11.725079 4.128348 26 C 3.745910 7.846715 9.622914 4.833221 6.832253 27 C 2.830284 6.549320 8.624959 4.833797 5.632371 28 C 4.880306 8.711412 10.553235 3.511192 7.934566 29 C 4.215892 7.558251 9.647940 3.511513 6.923587 30 C 5.073503 8.586860 10.569437 2.592010 7.979558 31 C 6.468026 9.719996 11.706900 1.163409 9.297641 32 H 3.329600 4.967182 6.104927 10.940625 2.143391 33 H 2.962412 2.734746 4.159039 9.467610 2.161259 34 H 4.069808 3.303708 3.920219 11.127370 2.194100 35 H 2.803668 5.291943 7.178665 9.326263 2.833617 36 H 4.067355 5.511468 6.990088 11.072672 2.768738 37 H 3.261016 6.386670 7.990247 10.143771 3.502325 38 H 3.789010 1.916367 4.051253 9.732370 1.934414 39 H 5.280267 3.545240 4.959878 11.534766 2.710724 40 H 7.585049 6.081912 5.822364 15.069655 4.730486 41 H 7.582363 5.307257 5.864331 13.997871 4.714206 42 H 6.406593 3.228089 2.153350 12.881775 4.018045 43 H 3.359323 7.336071 8.687393 7.747730 5.838347 44 H 7.091787 2.103291 2.150499 11.881806 4.961932 45 H 4.111434 8.230685 9.844528 5.633397 7.115168 46 H 2.448920 5.847080 8.005757 5.652452 4.866285 47 H 5.846821 9.641165 11.401704 3.494479 8.907115 48 H 4.843999 7.723780 9.876161 3.495194 7.258458 11 12 13 14 15 11 C 0.000000 12 C 2.546066 0.000000 13 C 2.526897 2.529798 0.000000 14 C 1.531173 3.905945 3.070975 0.000000 15 C 1.505904 2.910573 3.876321 2.488179 0.000000 16 C 3.157211 3.105531 1.395940 3.814883 4.490354 17 C 3.575220 3.637633 1.397101 3.636265 4.923478 18 C 3.676428 4.454960 5.914653 4.282302 2.221096 19 C 4.438737 4.407565 2.452008 4.835087 5.829176 20 C 4.749586 4.804006 2.442797 4.689177 6.176396 21 C 4.911069 2.534137 3.636817 6.130408 5.439122 22 C 3.914083 4.588979 6.198319 4.756432 2.438758 23 C 5.074199 5.088637 2.797979 5.179503 6.532391 24 C 4.942862 5.577874 7.052924 5.336708 3.584979 25 C 5.644777 3.479220 4.242541 6.575655 6.146463 26 C 6.174399 6.692533 8.339813 6.624486 4.732361 27 C 5.223749 5.858635 7.079816 5.368784 4.123213 28 C 7.366278 7.826285 9.446191 7.698130 5.979904 29 C 6.586518 7.123516 8.349534 6.643249 5.508929 30 C 7.548803 8.020182 9.456140 7.711487 6.309958 31 C 8.923139 9.343182 10.755894 9.017209 7.720300 32 H 1.094144 2.815176 2.634354 2.149279 2.107204 33 H 2.795098 1.092974 3.467014 4.149594 2.576813 34 H 2.768257 1.089846 2.827334 4.236824 3.134294 35 H 2.167652 4.190586 3.542829 1.090986 2.749089 36 H 2.172281 4.240080 2.697177 1.093016 3.443151 37 H 2.164255 4.702860 4.012335 1.093139 2.718495 38 H 3.222720 2.410205 2.734132 3.787246 3.751366 39 H 3.767819 3.870040 2.131226 3.655975 4.953091 40 H 5.147331 5.092742 3.427694 5.607928 6.467670 41 H 5.634346 5.710402 3.427764 5.398881 7.034815 42 H 5.104815 2.873714 3.945635 6.410121 5.626731 43 H 4.947766 5.469087 7.200507 5.795111 3.498522 44 H 6.491019 4.462290 5.040392 7.289939 6.981467 45 H 6.363055 6.848687 8.600850 6.942252 4.864747 46 H 4.570792 5.285607 6.245329 4.593880 3.715824 47 H 8.305700 8.715609 10.424801 8.678868 6.876342 48 H 7.048701 7.570748 8.605327 6.963406 6.138838 16 17 18 19 20 16 C 0.000000 17 C 2.371879 0.000000 18 C 6.646851 6.826929 0.000000 19 C 1.385468 2.783703 8.006359 0.000000 20 C 2.759371 1.391792 8.161640 2.425624 0.000000 21 C 3.786804 4.310005 6.823955 4.548828 4.999290 22 C 6.662547 7.302796 1.373797 8.015354 8.568509 23 C 2.368677 2.386244 8.655394 1.386984 1.386312 24 C 7.923037 7.809365 1.470188 9.274459 9.177813 25 C 4.917492 4.344306 7.245909 5.591294 5.079964 26 C 9.128052 9.160851 2.511411 10.495080 10.527289 27 C 8.134831 7.602026 2.482493 9.434966 8.971450 28 C 10.326273 10.157723 3.780721 11.685440 11.536788 29 C 9.455875 8.770712 3.762668 10.739153 10.129969 30 C 10.479286 9.988779 4.273881 11.802362 11.362420 31 C 11.825310 11.207089 5.702462 13.133900 12.570966 32 H 2.736961 3.858994 4.307578 3.969210 4.826412 33 H 4.139762 4.492804 3.628955 5.471706 5.749254 34 H 2.891756 4.120137 4.797659 4.167639 5.114352 35 H 4.550418 3.847081 4.101066 5.568996 4.995212 36 H 3.347928 3.011983 5.349232 4.130429 3.851204 37 H 4.528156 4.638554 4.298182 5.490812 5.581951 38 H 4.024203 2.900955 4.937472 5.079203 4.221807 39 H 3.352809 1.084089 6.621820 3.867736 2.148064 40 H 2.152903 3.867072 8.655941 1.083429 3.411984 41 H 3.843431 2.165727 8.930962 3.401635 1.084137 42 H 3.719653 4.803565 7.099501 4.409982 5.372258 43 H 7.581313 8.342701 2.220625 8.923051 9.594856 44 H 5.804087 4.895102 7.948033 6.374925 5.537708 45 H 9.244915 9.546960 2.746489 10.615714 10.888711 46 H 7.381935 6.652257 2.670506 8.635445 8.007961 47 H 11.252250 11.183125 4.655830 12.620871 12.561574 48 H 9.801222 8.859124 4.629857 11.028966 10.184094 21 22 23 24 25 21 C 0.000000 22 C 6.879403 0.000000 23 C 5.081328 8.855105 0.000000 24 C 7.814368 2.538795 9.811217 0.000000 25 C 2.091217 7.664991 5.637992 7.935938 0.000000 26 C 8.832837 3.026623 11.107689 1.403791 9.026493 27 C 8.006331 3.777860 9.779668 1.403178 7.776433 28 C 9.873396 4.410529 12.214216 2.425991 9.853238 29 C 9.138467 4.960105 11.014546 2.426947 8.717035 30 C 10.017125 5.219728 12.177761 2.803893 9.716706 31 C 11.243074 6.624738 13.448865 4.232493 10.792848 32 H 4.952628 4.210528 4.844074 5.688408 6.039755 33 H 3.197261 3.827688 6.131866 4.657091 3.871009 34 H 2.647081 4.618780 5.105804 6.061494 4.138123 35 H 6.410989 4.871380 5.727942 4.905744 6.527025 36 H 6.156248 5.780174 4.317470 6.401505 6.584650 37 H 7.011350 4.630697 5.934354 5.359468 7.593700 38 H 3.676313 5.673622 5.125825 5.630435 3.137832 39 H 4.687202 7.288549 3.372828 7.435268 4.276770 40 H 5.063853 8.514105 2.162823 9.987790 6.343049 41 H 5.779986 9.441453 2.145619 9.851035 5.541914 42 H 1.081160 6.948230 5.178197 8.204982 3.150843 43 H 7.618478 1.080609 9.826390 2.949278 8.474459 44 H 3.136974 8.482318 6.229460 8.496664 1.081504 45 H 8.965017 2.729767 11.347224 2.165996 9.385484 46 H 7.428703 4.043829 8.881492 2.147318 7.096087 47 H 10.710522 5.069287 13.200627 3.408758 10.749923 48 H 9.482296 5.902016 11.172152 3.410044 8.838225 26 27 28 29 30 26 C 0.000000 27 C 2.414681 0.000000 28 C 1.384985 2.788854 0.000000 29 C 2.790227 1.385889 2.427692 0.000000 30 C 2.412645 2.411710 1.403226 1.402081 0.000000 31 C 3.718340 3.718365 2.452975 2.452758 1.428601 32 H 6.810254 6.141650 8.078293 7.521193 8.394624 33 H 5.712772 4.998760 6.821559 6.233716 7.051633 34 H 7.070656 6.542875 8.294641 7.848274 8.644031 35 H 6.254786 4.681174 7.193917 5.870409 7.034190 36 H 7.705538 6.359981 8.764262 7.602519 8.724396 37 H 6.537451 5.531364 7.631983 6.786124 7.745349 38 H 6.938071 5.310966 7.797304 6.385448 7.561083 39 H 8.816318 7.049070 9.705357 8.125284 9.402712 40 H 11.149678 10.256419 12.388892 11.588101 12.595535 41 H 11.226540 9.513484 12.163162 10.594392 11.880498 42 H 9.155603 8.556026 10.276236 9.744029 10.549697 43 H 2.918858 4.325169 4.255871 5.325864 5.301759 44 H 9.584949 8.188208 10.299181 9.007365 10.037991 45 H 1.084878 3.405096 2.129745 3.875008 3.388581 46 H 3.393580 1.084081 3.872870 2.146700 3.397620 47 H 2.146428 3.873570 1.084721 3.410520 2.159925 48 H 3.875073 2.148193 3.410688 1.084852 2.158785 31 32 33 34 35 31 C 0.000000 32 H 9.794849 0.000000 33 H 8.370171 3.251127 0.000000 34 H 10.005903 2.606844 1.778781 0.000000 35 H 8.275531 3.059329 4.266398 4.749481 0.000000 36 H 10.003711 2.496202 4.716900 4.526902 1.776000 37 H 9.054007 2.473860 4.853909 4.877955 1.774091 38 H 8.729374 4.034440 2.601889 3.460549 3.492191 39 H 10.552272 4.319959 4.530875 4.579565 3.547776 40 H 13.953819 4.493167 6.149038 4.648951 6.437647 41 H 13.026195 5.806509 6.602213 6.113673 5.557587 42 H 11.821630 4.917871 3.579224 2.547041 6.847310 43 H 6.636228 5.142201 4.670638 5.402186 5.926789 44 H 11.016954 6.970581 4.766203 5.190354 7.121295 45 H 4.580784 6.844629 5.882977 7.065865 6.732087 46 H 4.596533 5.574506 4.550529 6.062754 3.802084 47 H 2.676393 8.955938 7.690780 9.119008 8.220298 48 H 2.676208 8.049384 6.747300 8.388450 6.074828 36 37 38 39 40 36 H 0.000000 37 H 1.772146 0.000000 38 H 3.991365 4.821865 0.000000 39 H 3.174362 4.714431 2.412884 0.000000 40 H 4.931039 6.132912 6.057807 4.951070 0.000000 41 H 4.524180 6.291104 4.769465 2.498264 4.300748 42 H 6.423024 7.189421 4.507785 5.357003 4.706954 43 H 6.813677 5.588505 6.670613 8.350020 9.353502 44 H 7.268784 8.339203 3.661981 4.661526 7.162038 45 H 8.026869 6.770757 7.444420 9.314475 11.181393 46 H 5.515379 4.893986 4.436172 6.043555 9.509013 47 H 9.756035 8.557191 8.814496 10.757557 13.286272 48 H 7.839239 7.183128 6.493539 8.108098 11.935633 41 42 43 44 45 41 H 0.000000 42 H 6.242752 0.000000 43 H 10.486998 7.614188 0.000000 44 H 5.810591 4.168053 9.294089 0.000000 45 H 11.660232 9.165270 2.252718 10.026120 0.000000 46 H 8.502324 8.040149 4.798285 7.484157 4.298553 47 H 13.210226 11.065998 4.702500 11.201837 2.451114 48 H 10.543823 10.175469 6.348340 9.012166 4.959831 46 47 48 46 H 0.000000 47 H 4.957591 0.000000 48 H 2.478884 4.306749 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737833 0.0624047 0.0595040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3890632038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000053 -0.000478 0.000185 Rot= 1.000000 -0.000351 -0.000034 0.000045 Ang= -0.04 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1642 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3495 3067. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977006 A.U. after 8 cycles NFock= 8 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 -0.000037414 -0.000009830 -0.000010360 2 9 0.000000552 -0.000008428 0.000005138 3 9 0.000080523 0.000008340 0.000028438 4 8 0.000052107 0.000023239 0.000010137 5 7 0.000111455 -0.000072217 -0.000021966 6 7 0.000025235 0.000007093 -0.000030636 7 7 0.000044042 -0.000036778 -0.000034348 8 7 0.000001616 -0.000031347 0.000033662 9 7 0.000018534 0.000015399 -0.000020162 10 6 -0.000037893 0.000071929 -0.000007901 11 6 0.000003897 -0.000074186 -0.000002618 12 6 -0.000018048 0.000049303 0.000047671 13 6 0.000000068 0.000005535 -0.000042207 14 6 0.000007230 -0.000032712 -0.000049208 15 6 -0.000005968 -0.000004389 0.000071127 16 6 -0.000098350 -0.000013534 0.000005557 17 6 -0.000015830 -0.000009070 -0.000014231 18 6 -0.000089689 -0.000035930 -0.000016908 19 6 0.000131610 0.000001155 0.000097310 20 6 0.000006329 -0.000001736 0.000026549 21 6 -0.000096808 0.000065329 -0.000012748 22 6 0.000068947 0.000022100 0.000013611 23 6 -0.000118727 0.000011205 -0.000118208 24 6 0.000056115 0.000013042 0.000027945 25 6 -0.000044834 0.000001459 0.000073687 26 6 0.000026376 -0.000011695 0.000031695 27 6 0.000001106 0.000029148 -0.000110291 28 6 0.000004011 -0.000016333 0.000057302 29 6 -0.000032574 -0.000007046 0.000013127 30 6 0.000008541 0.000021652 -0.000058801 31 6 -0.000048552 -0.000028344 0.000050388 32 1 0.000004451 0.000021728 -0.000008296 33 1 0.000003058 -0.000016207 -0.000018619 34 1 0.000008718 0.000016743 -0.000012459 35 1 0.000005085 0.000011036 0.000001644 36 1 0.000015481 0.000012279 0.000009668 37 1 -0.000013570 0.000014899 0.000003939 38 1 -0.000032963 -0.000021150 0.000004142 39 1 0.000011926 0.000006532 0.000012151 40 1 -0.000023737 -0.000004701 -0.000010412 41 1 -0.000013299 0.000004139 -0.000009064 42 1 0.000011361 0.000008466 -0.000001323 43 1 0.000023189 0.000000155 -0.000009223 44 1 0.000009541 -0.000009586 0.000004754 45 1 -0.000032513 -0.000003211 -0.000008902 46 1 0.000016568 0.000001196 0.000011937 47 1 0.000006659 0.000000340 -0.000000133 48 1 -0.000003561 0.000004989 -0.000012555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131610 RMS 0.000038354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094117 RMS 0.000022126 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= -1.72D-07 DEPred=-2.38D-07 R= 7.23D-01 Trust test= 7.23D-01 RLast= 3.60D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00021 0.00119 0.00346 0.00427 0.00705 Eigenvalues --- 0.00760 0.00973 0.01282 0.01438 0.01497 Eigenvalues --- 0.01771 0.01783 0.01845 0.02014 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02161 0.02169 Eigenvalues --- 0.02172 0.02177 0.02188 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02281 Eigenvalues --- 0.02410 0.02461 0.02504 0.02876 0.03329 Eigenvalues --- 0.03867 0.04616 0.04821 0.04976 0.05326 Eigenvalues --- 0.05585 0.05605 0.05677 0.05846 0.06006 Eigenvalues --- 0.06708 0.07805 0.08749 0.09403 0.12910 Eigenvalues --- 0.15018 0.15806 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16042 Eigenvalues --- 0.16098 0.16124 0.16240 0.16352 0.17032 Eigenvalues --- 0.17602 0.18853 0.19243 0.22024 0.22115 Eigenvalues --- 0.22574 0.22828 0.23494 0.23975 0.24025 Eigenvalues --- 0.24325 0.24714 0.24942 0.24992 0.25012 Eigenvalues --- 0.25073 0.25371 0.25802 0.26173 0.26486 Eigenvalues --- 0.27616 0.28268 0.29224 0.29884 0.30994 Eigenvalues --- 0.31733 0.32131 0.33093 0.33882 0.34428 Eigenvalues --- 0.34477 0.34496 0.34626 0.34798 0.35180 Eigenvalues --- 0.35397 0.35400 0.35456 0.35482 0.35513 Eigenvalues --- 0.35562 0.35628 0.35868 0.35932 0.36099 Eigenvalues --- 0.36715 0.40613 0.41596 0.41992 0.42336 Eigenvalues --- 0.42771 0.43208 0.44655 0.45312 0.46261 Eigenvalues --- 0.46503 0.46683 0.47376 0.47516 0.47597 Eigenvalues --- 0.48009 0.48509 0.49117 0.51983 0.52260 Eigenvalues --- 0.53352 0.53868 0.55850 0.58465 0.61820 Eigenvalues --- 0.64013 0.78604 1.27172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.85084799D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40761 2.56773 -1.68221 -0.29313 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00854094 RMS(Int)= 0.00003505 Iteration 2 RMS(Cart)= 0.00005831 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30687 -0.00000 -0.00018 0.00002 -0.00015 3.30672 R2 3.23495 0.00004 -0.00005 0.00008 0.00003 3.23498 R3 2.55500 0.00001 -0.00005 0.00003 -0.00002 2.55498 R4 2.53456 -0.00009 0.00011 -0.00011 0.00000 2.53456 R5 2.65704 -0.00000 0.00007 -0.00004 0.00004 2.65708 R6 1.84701 -0.00002 0.00003 -0.00003 -0.00001 1.84700 R7 2.55390 -0.00002 0.00007 -0.00000 0.00007 2.55396 R8 2.74015 -0.00008 0.00007 -0.00014 -0.00007 2.74008 R9 2.53580 0.00008 -0.00008 0.00008 -0.00000 2.53580 R10 2.45483 0.00003 -0.00000 0.00000 0.00000 2.45483 R11 2.60343 -0.00003 0.00003 -0.00004 -0.00001 2.60342 R12 2.50131 0.00004 -0.00000 0.00003 0.00003 2.50133 R13 2.50315 -0.00007 0.00004 -0.00007 -0.00003 2.50313 R14 2.55790 -0.00001 -0.00004 -0.00001 -0.00004 2.55786 R15 2.19852 0.00003 -0.00002 0.00001 -0.00001 2.19851 R16 2.95161 0.00005 -0.00013 0.00014 0.00002 2.95163 R17 2.92380 0.00001 -0.00001 -0.00002 -0.00002 2.92377 R18 2.90092 0.00004 0.00002 0.00004 0.00006 2.90098 R19 2.89350 0.00002 0.00003 0.00001 0.00005 2.89355 R20 2.84575 0.00001 0.00002 0.00002 0.00004 2.84578 R21 2.06763 -0.00002 0.00001 -0.00002 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00001 -0.00001 2.06541 R23 2.05951 -0.00002 0.00003 -0.00003 0.00000 2.05951 R24 2.63794 0.00004 0.00003 0.00004 0.00007 2.63802 R25 2.64014 0.00001 -0.00005 0.00001 -0.00004 2.64010 R26 2.06167 0.00000 -0.00001 -0.00000 -0.00001 2.06166 R27 2.06550 -0.00002 0.00003 -0.00003 -0.00000 2.06550 R28 2.06573 -0.00001 0.00001 -0.00002 -0.00001 2.06572 R29 2.61815 -0.00007 0.00004 -0.00008 -0.00004 2.61812 R30 2.63010 0.00001 0.00004 -0.00000 0.00003 2.63014 R31 2.04863 0.00000 -0.00000 0.00001 0.00000 2.04864 R32 2.59610 -0.00001 0.00004 -0.00002 0.00003 2.59613 R33 2.77825 0.00002 0.00004 0.00004 0.00008 2.77833 R34 2.62102 0.00008 -0.00005 0.00009 0.00004 2.62106 R35 2.04738 0.00001 -0.00001 0.00001 0.00001 2.04739 R36 2.61975 -0.00002 -0.00003 -0.00001 -0.00005 2.61970 R37 2.04872 0.00001 -0.00001 0.00002 0.00000 2.04873 R38 2.04310 -0.00001 0.00001 -0.00001 0.00000 2.04310 R39 2.04206 0.00001 -0.00004 0.00001 -0.00003 2.04202 R40 2.65278 -0.00001 0.00004 -0.00002 0.00002 2.65280 R41 2.65162 0.00007 -0.00001 0.00006 0.00005 2.65167 R42 2.04375 -0.00001 0.00001 -0.00000 0.00001 2.04375 R43 2.61724 -0.00002 -0.00003 -0.00002 -0.00005 2.61719 R44 2.05012 -0.00001 0.00002 -0.00001 0.00001 2.05014 R45 2.61895 -0.00004 0.00002 -0.00004 -0.00002 2.61893 R46 2.04862 -0.00002 -0.00001 -0.00002 -0.00003 2.04858 R47 2.65171 0.00005 -0.00002 0.00005 0.00003 2.65174 R48 2.04982 0.00001 0.00000 0.00001 0.00001 2.04984 R49 2.64955 0.00002 -0.00004 0.00002 -0.00002 2.64952 R50 2.05007 0.00001 0.00000 0.00002 0.00002 2.05009 R51 2.69966 -0.00004 0.00003 -0.00004 -0.00001 2.69966 A1 1.56326 -0.00001 0.00004 -0.00002 0.00002 1.56328 A2 1.86983 -0.00004 0.00013 -0.00011 0.00001 1.86984 A3 2.09784 0.00001 -0.00007 -0.00002 -0.00009 2.09776 A4 1.91031 0.00000 0.00001 0.00001 0.00002 1.91033 A5 2.27471 -0.00001 0.00005 -0.00001 0.00004 2.27475 A6 1.95686 -0.00002 0.00005 -0.00002 0.00003 1.95689 A7 1.79378 -0.00005 0.00002 -0.00005 -0.00004 1.79375 A8 1.79189 -0.00002 0.00007 -0.00000 0.00006 1.79196 A9 1.87364 0.00001 -0.00001 0.00004 0.00004 1.87368 A10 1.90526 -0.00001 0.00008 -0.00020 -0.00011 1.90514 A11 1.93132 -0.00000 -0.00004 -0.00002 -0.00005 1.93127 A12 1.91897 -0.00001 0.00001 0.00005 0.00006 1.91902 A13 1.90855 -0.00001 0.00009 0.00000 0.00009 1.90864 A14 1.92543 0.00002 -0.00013 0.00011 -0.00002 1.92541 A15 1.94261 0.00002 -0.00002 0.00001 -0.00001 1.94260 A16 1.97288 -0.00001 0.00013 -0.00004 0.00008 1.97297 A17 1.85470 -0.00002 0.00010 -0.00010 0.00001 1.85470 A18 1.92022 -0.00001 0.00011 -0.00005 0.00006 1.92027 A19 1.89827 0.00001 -0.00013 0.00012 -0.00001 1.89826 A20 1.87129 0.00001 -0.00020 0.00007 -0.00013 1.87116 A21 1.94745 -0.00003 0.00013 -0.00022 -0.00009 1.94737 A22 1.89171 0.00003 -0.00007 0.00005 -0.00002 1.89169 A23 1.87700 -0.00000 -0.00003 0.00008 0.00005 1.87704 A24 1.89663 -0.00001 0.00009 -0.00014 -0.00005 1.89658 A25 1.94491 0.00002 -0.00010 0.00015 0.00005 1.94496 A26 1.90511 -0.00000 -0.00003 0.00008 0.00005 1.90517 A27 2.14819 0.00001 -0.00007 0.00003 -0.00004 2.14815 A28 2.10601 -0.00001 0.00004 -0.00003 0.00001 2.10602 A29 2.02898 -0.00000 0.00004 -0.00000 0.00003 2.02901 A30 1.92665 -0.00001 0.00002 -0.00006 -0.00004 1.92661 A31 1.93096 -0.00001 -0.00002 -0.00002 -0.00004 1.93091 A32 1.91974 -0.00001 0.00006 -0.00004 0.00002 1.91976 A33 1.89921 0.00001 -0.00005 0.00004 -0.00000 1.89921 A34 1.89605 0.00001 -0.00000 0.00006 0.00005 1.89611 A35 1.89043 0.00001 -0.00001 0.00003 0.00001 1.89044 A36 1.98160 0.00001 -0.00001 0.00002 0.00001 1.98161 A37 2.10755 0.00005 -0.00022 0.00013 -0.00009 2.10745 A38 2.19365 -0.00006 0.00024 -0.00015 0.00009 2.19373 A39 2.08313 0.00001 0.00003 0.00000 0.00003 2.08317 A40 2.04170 -0.00000 0.00001 0.00000 0.00002 2.04171 A41 2.15835 -0.00000 -0.00004 -0.00001 -0.00005 2.15831 A42 2.13460 0.00001 -0.00001 0.00001 -0.00001 2.13460 A43 2.05683 -0.00002 0.00001 -0.00007 -0.00006 2.05676 A44 2.09173 0.00001 0.00001 0.00006 0.00007 2.09180 A45 1.99984 0.00003 -0.00009 0.00005 -0.00004 1.99979 A46 2.07737 0.00006 -0.00005 0.00009 0.00003 2.07741 A47 2.20598 -0.00009 0.00015 -0.00014 0.00001 2.20599 A48 2.04864 0.00001 -0.00002 0.00003 0.00001 2.04865 A49 2.11008 0.00002 -0.00008 0.00009 0.00001 2.11009 A50 2.12446 -0.00003 0.00010 -0.00012 -0.00002 2.12444 A51 2.06642 -0.00000 -0.00003 0.00001 -0.00002 2.06640 A52 2.12102 0.00001 -0.00002 0.00003 0.00002 2.12104 A53 2.09575 -0.00001 0.00004 -0.00004 -0.00000 2.09574 A54 1.92701 0.00001 -0.00004 -0.00000 -0.00004 1.92696 A55 2.14410 -0.00000 0.00009 -0.00001 0.00008 2.14418 A56 2.21206 -0.00001 -0.00005 0.00001 -0.00004 2.21202 A57 1.92319 -0.00002 0.00001 -0.00003 -0.00002 1.92317 A58 2.10521 0.00003 -0.00019 0.00008 -0.00011 2.10509 A59 2.25479 -0.00001 0.00018 -0.00005 0.00013 2.25492 A60 2.06907 -0.00001 -0.00002 -0.00001 -0.00004 2.06904 A61 2.08474 0.00002 -0.00004 0.00005 0.00002 2.08476 A62 2.12937 -0.00001 0.00006 -0.00004 0.00002 2.12939 A63 2.12581 -0.00009 0.00017 -0.00015 0.00003 2.12584 A64 2.08587 0.00005 -0.00003 0.00007 0.00004 2.08591 A65 2.07150 0.00004 -0.00015 0.00008 -0.00006 2.07144 A66 2.00176 0.00005 -0.00006 0.00005 -0.00001 2.00175 A67 2.12313 -0.00004 0.00005 -0.00007 -0.00002 2.12312 A68 2.15829 -0.00001 0.00000 0.00002 0.00003 2.15831 A69 2.11002 -0.00001 0.00005 -0.00002 0.00003 2.11005 A70 2.10238 -0.00003 0.00024 -0.00010 0.00014 2.10251 A71 2.07078 0.00004 -0.00028 0.00012 -0.00016 2.07062 A72 2.11105 -0.00003 0.00009 -0.00007 0.00002 2.11107 A73 2.07390 0.00001 0.00001 -0.00000 0.00001 2.07390 A74 2.09824 0.00002 -0.00010 0.00007 -0.00003 2.09821 A75 2.09148 -0.00002 0.00009 -0.00004 0.00004 2.09152 A76 2.09825 0.00002 -0.00009 0.00005 -0.00004 2.09822 A77 2.09345 0.00001 0.00000 -0.00001 -0.00001 2.09344 A78 2.09045 -0.00001 0.00004 0.00000 0.00004 2.09049 A79 2.09965 -0.00000 -0.00007 0.00001 -0.00007 2.09958 A80 2.09309 0.00001 0.00003 -0.00001 0.00003 2.09312 A81 2.09187 0.00003 -0.00011 0.00005 -0.00006 2.09180 A82 2.09511 -0.00003 0.00008 -0.00005 0.00003 2.09515 A83 2.09621 -0.00000 0.00003 -0.00000 0.00003 2.09624 A84 3.14132 0.00002 -0.00008 0.00009 0.00001 3.14132 A85 3.14153 -0.00001 0.00015 -0.00018 -0.00003 3.14150 D1 0.00682 0.00000 0.00000 0.00008 0.00008 0.00690 D2 3.12010 0.00000 0.00014 0.00010 0.00024 3.12034 D3 -0.00352 -0.00001 0.00025 -0.00011 0.00014 -0.00338 D4 3.13844 0.00000 0.00164 0.00002 0.00166 3.14011 D5 -2.80227 -0.00001 0.00083 -0.00045 0.00038 -2.80189 D6 -0.72283 -0.00003 0.00088 -0.00047 0.00041 -0.72242 D7 1.39938 -0.00001 0.00075 -0.00047 0.00028 1.39966 D8 3.11529 -0.00000 -0.00029 -0.00026 -0.00055 3.11474 D9 -0.00161 0.00001 0.00004 0.00017 0.00021 -0.00140 D10 -0.98108 0.00001 -0.00057 0.00030 -0.00028 -0.98135 D11 1.10666 -0.00001 -0.00042 0.00003 -0.00039 1.10626 D12 -3.11901 0.00000 -0.00051 0.00020 -0.00031 -3.11932 D13 2.12997 0.00000 -0.00098 -0.00024 -0.00122 2.12875 D14 -2.06548 -0.00002 -0.00082 -0.00051 -0.00133 -2.06681 D15 -0.00796 -0.00001 -0.00091 -0.00034 -0.00125 -0.00922 D16 -0.00334 -0.00001 -0.00006 -0.00030 -0.00036 -0.00371 D17 -3.13858 0.00000 0.00010 -0.00004 0.00006 -3.13852 D18 -3.11694 0.00000 0.00031 0.00019 0.00050 -3.11644 D19 0.03101 0.00001 0.00047 0.00045 0.00092 0.03193 D20 -0.00807 -0.00000 -0.00026 -0.00003 -0.00028 -0.00835 D21 -3.11971 0.00000 -0.00040 -0.00005 -0.00045 -3.12016 D22 0.00536 -0.00001 0.00046 -0.00006 0.00040 0.00576 D23 -3.13585 -0.00000 -0.00043 -0.00003 -0.00045 -3.13630 D24 0.00614 -0.00000 -0.00000 0.00001 0.00001 0.00615 D25 -3.14007 -0.00000 -0.00004 -0.00010 -0.00014 -3.14021 D26 0.00659 0.00000 0.00005 0.00029 0.00034 0.00693 D27 3.14151 -0.00001 -0.00011 0.00001 -0.00010 3.14141 D28 -0.00809 0.00000 -0.00003 -0.00018 -0.00022 -0.00830 D29 3.13822 -0.00000 0.00001 -0.00007 -0.00006 3.13816 D30 -0.92352 -0.00000 0.00060 -0.00057 0.00003 -0.92349 D31 1.24787 -0.00001 0.00082 -0.00066 0.00016 1.24804 D32 -2.98749 -0.00001 0.00071 -0.00066 0.00005 -2.98744 D33 -2.99414 0.00002 0.00050 -0.00038 0.00011 -2.99403 D34 -0.82275 0.00001 0.00072 -0.00048 0.00024 -0.82250 D35 1.22508 0.00000 0.00060 -0.00047 0.00013 1.22521 D36 1.17256 -0.00000 0.00060 -0.00056 0.00004 1.17260 D37 -2.93923 -0.00001 0.00082 -0.00065 0.00017 -2.93906 D38 -0.89141 -0.00001 0.00071 -0.00065 0.00006 -0.89135 D39 1.15550 0.00001 -0.00021 0.00035 0.00014 1.15564 D40 -0.92933 0.00001 -0.00027 0.00051 0.00024 -0.92909 D41 -3.02920 -0.00000 -0.00023 0.00040 0.00017 -3.02903 D42 -3.07662 0.00000 -0.00016 0.00031 0.00015 -3.07647 D43 1.12174 0.00000 -0.00022 0.00047 0.00025 1.12199 D44 -0.97813 -0.00000 -0.00018 0.00037 0.00019 -0.97795 D45 -0.97027 0.00000 -0.00013 0.00042 0.00029 -0.96999 D46 -3.05510 0.00000 -0.00019 0.00058 0.00039 -3.05471 D47 1.12821 -0.00000 -0.00015 0.00048 0.00032 1.12854 D48 -3.10028 0.00000 0.00010 0.00013 0.00023 -3.10005 D49 0.04607 0.00000 -0.00018 0.00021 0.00003 0.04610 D50 1.12256 -0.00000 0.00008 0.00009 0.00016 1.12272 D51 -2.01428 -0.00000 -0.00020 0.00016 -0.00004 -2.01432 D52 -0.99001 0.00000 0.00009 -0.00005 0.00004 -0.98996 D53 2.15634 0.00000 -0.00018 0.00002 -0.00016 2.15618 D54 1.12696 0.00000 0.00006 0.00041 0.00047 1.12743 D55 -0.97630 0.00000 0.00012 0.00041 0.00053 -0.97577 D56 -3.06413 0.00000 0.00011 0.00042 0.00053 -3.06361 D57 -1.07383 0.00001 -0.00017 0.00050 0.00033 -1.07350 D58 3.10609 0.00001 -0.00011 0.00050 0.00038 3.10648 D59 1.01826 0.00001 -0.00012 0.00050 0.00038 1.01864 D60 -3.11868 -0.00000 0.00010 0.00037 0.00047 -3.11821 D61 1.06125 -0.00000 0.00015 0.00037 0.00052 1.06177 D62 -1.02659 -0.00000 0.00015 0.00037 0.00052 -1.02607 D63 1.93464 -0.00002 0.00112 -0.00079 0.00033 1.93497 D64 -1.23890 -0.00002 0.00127 -0.00076 0.00051 -1.23839 D65 -2.16498 -0.00001 0.00127 -0.00084 0.00043 -2.16456 D66 0.94465 -0.00001 0.00143 -0.00082 0.00061 0.94526 D67 -0.10341 0.00000 0.00105 -0.00069 0.00036 -0.10304 D68 3.00623 -0.00000 0.00121 -0.00066 0.00054 3.00678 D69 -0.00127 -0.00000 -0.00010 -0.00003 -0.00012 -0.00139 D70 3.14122 0.00000 -0.00022 0.00007 -0.00015 3.14107 D71 3.13576 -0.00000 0.00017 -0.00010 0.00007 3.13583 D72 -0.00494 0.00000 0.00005 -0.00000 0.00005 -0.00489 D73 3.14135 -0.00000 0.00019 -0.00004 0.00014 3.14149 D74 0.00809 -0.00000 0.00021 -0.00008 0.00013 0.00822 D75 0.00420 0.00000 -0.00007 0.00002 -0.00005 0.00415 D76 -3.12906 -0.00000 -0.00005 -0.00001 -0.00006 -3.12912 D77 -3.13857 0.00000 -0.00012 0.00007 -0.00005 -3.13862 D78 0.00306 0.00000 -0.00011 0.00006 -0.00004 0.00302 D79 0.00215 -0.00000 -0.00001 -0.00002 -0.00002 0.00212 D80 -3.13940 -0.00000 0.00001 -0.00003 -0.00002 -3.13942 D81 -0.00080 -0.00000 0.00005 -0.00002 0.00003 -0.00077 D82 -3.14096 -0.00000 0.00000 -0.00001 -0.00001 -3.14096 D83 3.13230 0.00000 0.00003 0.00001 0.00004 3.13234 D84 -0.00786 0.00000 -0.00002 0.00002 0.00001 -0.00786 D85 -0.00013 0.00001 -0.00045 0.00012 -0.00034 -0.00047 D86 3.14105 -0.00000 -0.00199 -0.00003 -0.00202 3.13903 D87 3.14104 0.00001 0.00051 0.00008 0.00060 -3.14155 D88 -0.00096 -0.00000 -0.00103 -0.00006 -0.00109 -0.00206 D89 -3.10263 -0.00000 -0.01489 -0.00013 -0.01502 -3.11764 D90 0.03962 -0.00001 -0.01479 -0.00019 -0.01497 0.02465 D91 0.03941 -0.00000 -0.01589 -0.00010 -0.01599 0.02342 D92 -3.10153 -0.00000 -0.01579 -0.00015 -0.01594 -3.11747 D93 -3.14138 -0.00000 0.00004 -0.00003 0.00002 -3.14137 D94 0.00162 0.00000 -0.00002 0.00002 0.00000 0.00162 D95 0.00017 -0.00000 0.00002 -0.00001 0.00001 0.00018 D96 -3.14001 0.00000 -0.00004 0.00003 -0.00000 -3.14002 D97 3.14075 0.00000 -0.00006 0.00005 -0.00002 3.14074 D98 -0.00226 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00225 0.00000 -0.00002 0.00004 0.00002 -0.00223 D100 3.13792 -0.00000 0.00004 -0.00001 0.00003 3.13795 D101 -3.13969 -0.00000 -0.00079 -0.00005 -0.00084 -3.14053 D102 0.00476 -0.00000 -0.00193 -0.00009 -0.00202 0.00274 D103 0.00125 0.00000 -0.00089 0.00001 -0.00088 0.00037 D104 -3.13749 -0.00000 -0.00203 -0.00004 -0.00207 -3.13955 D105 3.14006 0.00000 0.00064 0.00006 0.00070 3.14076 D106 -0.00021 0.00000 0.00045 0.00002 0.00048 0.00027 D107 -0.00090 0.00000 0.00074 0.00001 0.00074 -0.00016 D108 -3.14116 -0.00000 0.00055 -0.00003 0.00052 -3.14064 D109 -0.00074 -0.00000 0.00045 -0.00002 0.00042 -0.00031 D110 -3.14100 -0.00000 -0.00013 -0.00002 -0.00015 -3.14114 D111 3.13805 0.00000 0.00156 0.00002 0.00159 3.13964 D112 -0.00221 0.00000 0.00099 0.00003 0.00102 -0.00119 D113 0.00004 -0.00000 -0.00014 -0.00001 -0.00015 -0.00011 D114 -3.14089 -0.00000 -0.00031 -0.00003 -0.00034 -3.14123 D115 3.14028 0.00000 0.00005 0.00003 0.00008 3.14036 D116 -0.00064 0.00000 -0.00012 0.00001 -0.00011 -0.00076 D117 -0.00014 0.00000 0.00017 0.00002 0.00019 0.00004 D118 -3.14145 0.00000 -0.00012 0.00003 -0.00009 -3.14154 D119 3.14012 0.00000 0.00074 0.00002 0.00076 3.14088 D120 -0.00119 0.00000 0.00045 0.00003 0.00048 -0.00071 D121 0.00049 0.00000 -0.00033 -0.00000 -0.00033 0.00016 D122 -3.14139 -0.00000 -0.00003 -0.00001 -0.00005 -3.14144 D123 3.14142 0.00000 -0.00015 0.00002 -0.00014 3.14128 D124 -0.00046 0.00000 0.00014 0.00001 0.00015 -0.00032 Item Value Threshold Converged? Maximum Force 0.000094 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.057103 0.000006 NO RMS Displacement 0.008543 0.000004 NO Predicted change in Energy=-7.215547D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751880 -1.728703 2.560413 2 9 0 -3.568054 -1.141419 1.733872 3 9 0 -7.013517 -1.106862 -1.431569 4 8 0 -0.873862 0.283382 -1.262012 5 7 0 -2.124097 2.040505 0.724886 6 7 0 1.548620 -1.019158 0.230869 7 7 0 -1.814570 2.739877 -0.389395 8 7 0 -3.471573 3.766413 0.742679 9 7 0 8.654044 0.949282 -1.666123 10 6 0 -1.560889 -0.213468 -0.140340 11 6 0 -0.888213 -1.566111 0.256522 12 6 0 -1.434986 0.799832 1.022063 13 6 0 -3.038684 -0.459180 -0.475576 14 6 0 -0.809093 -2.519812 -0.938787 15 6 0 0.477409 -1.388810 0.865987 16 6 0 -3.968982 -0.906553 0.464187 17 6 0 -3.521258 -0.244095 -1.768902 18 6 0 2.651092 -0.973562 1.055764 19 6 0 -5.305110 -1.131635 0.175107 20 6 0 -4.853778 -0.455998 -2.110398 21 6 0 -3.112820 2.664195 1.383748 22 6 0 2.404173 -1.328464 2.359771 23 6 0 -5.724587 -0.896771 -1.125915 24 6 0 3.946733 -0.565868 0.493028 25 6 0 -2.653070 3.762640 -0.335358 26 6 0 5.112807 -0.526367 1.273651 27 6 0 4.029508 -0.203830 -0.860137 28 6 0 6.323485 -0.138127 0.724431 29 6 0 5.235209 0.186162 -1.421257 30 6 0 6.392265 0.221493 -0.630203 31 6 0 7.638791 0.622598 -1.201321 32 1 0 -1.528781 -2.013910 1.022222 33 1 0 -0.376492 1.022439 1.178969 34 1 0 -1.857428 0.402180 1.944659 35 1 0 -0.156191 -2.108938 -1.710243 36 1 0 -1.801239 -2.683623 -1.367151 37 1 0 -0.408674 -3.485829 -0.620327 38 1 0 -1.069003 1.239398 -1.319015 39 1 0 -2.818050 0.092253 -2.522309 40 1 0 -5.989383 -1.477482 0.940604 41 1 0 -5.214662 -0.285579 -3.118404 42 1 0 -3.527314 2.290698 2.309818 43 1 0 3.087635 -1.377504 3.195327 44 1 0 -2.664936 4.527657 -1.099731 45 1 0 5.082220 -0.802111 2.322462 46 1 0 3.130250 -0.232646 -1.464865 47 1 0 7.217841 -0.111984 1.337681 48 1 0 5.286929 0.464212 -2.468604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437330 0.000000 3 F 8.753514 4.678935 0.000000 4 O 4.615458 4.273646 6.297372 0.000000 5 N 5.084027 3.636991 6.201826 2.932292 0.000000 6 N 2.562230 5.334259 8.722476 3.129492 4.805667 7 N 5.937696 4.758932 6.550770 2.771419 1.351500 8 N 7.165055 5.007853 6.404805 4.785227 2.189696 9 N 9.353043 12.857320 15.803646 9.559693 11.093964 10 C 3.865087 2.898702 5.674204 1.406064 2.479156 11 C 2.832712 3.089413 6.370236 2.393068 3.841152 12 C 3.679999 2.970708 6.385593 2.408024 1.449986 13 C 5.019690 2.372203 4.139169 2.419986 2.919932 14 C 3.912402 4.081046 6.382330 2.822510 5.029268 15 C 1.749840 4.144901 7.840424 3.024986 4.306733 16 C 5.230357 1.352037 3.592104 3.738379 3.486648 17 C 6.261528 3.616186 3.613037 2.746612 3.659294 18 C 2.537954 6.258257 9.980444 4.401964 5.656546 19 C 6.537071 2.333926 2.345352 4.868628 4.525878 20 C 7.406730 4.111119 2.355612 4.135961 4.660742 21 C 5.968081 3.848704 6.112473 4.204908 1.341887 22 C 1.711876 6.007848 10.154618 5.144013 5.876056 23 C 7.498383 3.590107 1.341232 4.994078 5.001658 24 C 3.979114 7.638258 11.141088 5.199955 6.610743 25 C 7.080538 5.400806 6.627762 4.016156 2.090378 26 C 4.703090 8.714783 12.437964 6.551754 7.698231 27 C 4.976771 8.082754 11.094612 4.943877 6.739154 28 C 6.078120 9.993403 13.544830 7.478330 8.723995 29 C 6.294493 9.445356 12.316790 6.111919 7.886945 30 C 6.767366 10.327359 13.495248 7.293807 8.813257 31 C 8.191996 11.718382 14.755818 8.519624 10.051603 32 H 2.765644 2.329447 6.076690 3.305176 4.108660 33 H 3.278779 3.895672 7.443046 2.598455 2.072866 34 H 3.424661 2.313735 6.345185 3.356227 2.059871 35 H 4.382656 4.943564 6.935758 2.537549 5.198113 36 H 4.780800 3.887978 5.445931 3.110338 5.176702 37 H 3.814641 4.584778 7.066934 3.851637 5.940761 38 H 5.212984 4.608000 6.391780 0.977393 2.435679 39 H 6.472584 4.494389 4.497726 2.324811 3.849875 40 H 6.937688 2.570028 2.610251 5.841293 5.230984 41 H 8.362488 5.195033 2.599193 4.755256 5.452810 42 H 5.876213 3.480345 6.139625 4.881403 2.131577 43 H 2.445855 6.818342 11.113717 6.190305 6.704328 44 H 8.013321 6.401824 7.125172 4.609572 3.131718 45 H 4.434753 8.676912 12.668563 7.035742 7.909724 46 H 4.908940 7.478306 10.181423 4.042319 6.129469 47 H 6.776245 10.842150 14.532380 8.508253 9.606276 48 H 7.118045 9.932250 12.443661 6.280439 8.222311 6 7 8 9 10 6 N 0.000000 7 N 5.081940 0.000000 8 N 6.954565 2.254113 0.000000 9 N 7.613172 10.697109 12.679477 0.000000 10 C 3.233570 2.974665 4.502210 10.393501 0.000000 11 C 2.497593 4.451615 5.945243 10.053778 1.561933 12 C 3.582822 2.429007 3.609203 10.442089 1.547193 13 C 4.675040 3.426347 4.418957 11.837274 1.535134 14 C 3.029665 5.383042 7.030843 10.105177 2.553808 15 C 1.299042 4.886227 6.495075 8.873309 2.559059 16 C 5.523681 4.320481 4.707610 12.935345 2.577738 17 C 5.504858 3.704041 4.732302 12.234079 2.548764 18 C 1.377670 5.985002 7.749349 6.865962 4.444006 19 C 6.854879 5.243200 5.260692 14.233001 3.868039 20 C 6.840277 4.734159 5.280084 13.587990 3.844876 21 C 6.051879 2.198913 1.324598 12.276063 3.607254 22 C 2.315138 6.473570 7.943372 7.775399 4.818245 23 C 7.399688 5.390354 5.505725 14.506715 4.332972 24 C 2.454618 6.700689 8.594315 5.395961 5.555109 25 C 6.390650 1.323649 1.353560 11.727606 4.127993 26 C 3.746154 7.837259 9.612569 4.833236 6.829018 27 C 2.830170 6.560507 8.637017 4.833799 5.636554 28 C 4.880487 8.703531 10.544616 3.511227 7.932014 29 C 4.215834 7.568724 9.659652 3.511516 6.927293 30 C 5.073614 8.587921 10.571025 2.591998 7.980089 31 C 6.468130 9.721528 11.709094 1.163402 9.298322 32 H 3.329589 4.967175 6.104484 10.940641 2.143402 33 H 2.961936 2.734488 4.159239 9.468394 2.161211 34 H 4.069206 3.303706 3.920241 11.127809 2.194123 35 H 2.803911 5.292057 7.178324 9.326034 2.833827 36 H 4.067637 5.510947 6.988874 11.072504 2.768483 37 H 3.261902 6.386649 7.989628 10.143804 3.502332 38 H 3.788821 1.916116 4.050769 9.733566 1.934437 39 H 5.280439 3.544885 4.958497 11.535879 2.710664 40 H 7.585200 6.081453 5.820393 15.070307 4.730510 41 H 7.582727 5.306742 5.862164 13.999108 4.714248 42 H 6.406425 3.228158 2.153316 12.883827 4.017580 43 H 3.359314 7.337212 8.688992 7.748067 5.838701 44 H 7.091664 2.103296 2.150495 11.884649 4.961614 45 H 4.111958 8.213742 9.825198 5.633305 7.109345 46 H 2.448606 5.868881 8.028062 5.652412 4.874578 47 H 5.847056 9.628102 11.386815 3.494540 8.902861 48 H 4.843811 7.741644 9.895869 3.495244 7.264481 11 12 13 14 15 11 C 0.000000 12 C 2.546114 0.000000 13 C 2.527011 2.529798 0.000000 14 C 1.531198 3.905983 3.071130 0.000000 15 C 1.505925 2.910630 3.876456 2.488265 0.000000 16 C 3.157416 3.105497 1.395978 3.815211 4.490480 17 C 3.575331 3.637554 1.397079 3.636456 4.923652 18 C 3.676490 4.454447 5.914654 4.282756 2.221113 19 C 4.438960 4.407466 2.451993 4.835489 5.829321 20 C 4.749775 4.803910 2.442789 4.689507 6.176615 21 C 4.910703 2.534126 3.635665 6.129866 5.439179 22 C 3.914070 4.588927 6.198350 4.756561 2.438739 23 C 5.074412 5.088511 2.797946 5.179899 6.532575 24 C 4.942988 5.577447 7.053058 5.337217 3.585044 25 C 5.644522 3.479160 4.241713 6.575225 6.146590 26 C 6.174777 6.685484 8.337333 6.628545 4.732538 27 C 5.223670 5.866065 7.083250 5.364888 4.123238 28 C 7.366591 7.820628 9.444220 7.701454 5.980037 29 C 6.586479 7.130070 8.352729 6.639929 5.508963 30 C 7.548985 8.020619 9.456745 7.711650 6.310086 31 C 8.923315 9.343890 10.756645 9.017229 7.720421 32 H 1.094142 2.815304 2.634462 2.149288 2.107121 33 H 2.795238 1.092969 3.466984 4.149647 2.577058 34 H 2.768276 1.089848 2.827516 4.236898 3.134110 35 H 2.167644 4.190674 3.543284 1.090983 2.748999 36 H 2.172271 4.239922 2.697095 1.093016 3.443209 37 H 2.164287 4.702940 4.012294 1.093134 2.718780 38 H 3.222713 2.409940 2.734264 3.787319 3.751413 39 H 3.767803 3.869898 2.131167 3.656000 4.953196 40 H 5.147597 5.092673 3.427700 5.608383 6.467830 41 H 5.634541 5.710301 3.427763 5.399219 7.035067 42 H 5.104493 2.873818 3.944491 6.409615 5.626832 43 H 4.947678 5.469732 7.200738 5.794847 3.498461 44 H 6.490776 4.462227 5.039623 7.289504 6.981616 45 H 6.363794 6.836025 8.596261 6.949375 4.865164 46 H 4.570487 5.300208 6.251860 4.585446 3.715798 47 H 8.306112 8.706459 10.421360 8.683986 6.876496 48 H 7.048469 7.581658 8.610496 6.957459 6.138784 16 17 18 19 20 16 C 0.000000 17 C 2.371918 0.000000 18 C 6.646791 6.827060 0.000000 19 C 1.385448 2.783707 8.006353 0.000000 20 C 2.759411 1.391809 8.161834 2.425637 0.000000 21 C 3.785347 4.308617 6.823747 4.547008 4.997559 22 C 6.662459 7.302912 1.373812 8.015269 8.568632 23 C 2.368685 2.386226 8.655496 1.387004 1.386288 24 C 7.923096 7.809658 1.470229 9.274576 9.178175 25 C 4.916530 4.343124 7.245755 5.589975 5.078463 26 C 9.125715 9.158815 2.511474 10.493147 10.525662 27 C 8.137783 7.605363 2.482578 9.437566 8.974382 28 C 10.324393 10.156126 3.780768 11.683879 11.535532 29 C 9.458650 8.773921 3.762745 10.741661 10.132865 30 C 10.479773 9.989562 4.273993 11.802884 11.363251 31 C 11.825930 11.208032 5.702570 13.134551 12.571956 32 H 2.737193 3.859090 4.307526 3.969468 4.826593 33 H 4.139795 4.492616 3.628425 5.471658 5.749069 34 H 2.891926 4.120259 4.796828 4.167782 5.114496 35 H 4.550961 3.847694 4.101306 5.569652 4.995964 36 H 3.348266 3.011837 5.349586 4.130899 3.851328 37 H 4.528204 4.638560 4.299178 5.490904 5.582037 38 H 4.024276 2.901155 4.937193 5.079251 4.221987 39 H 3.352823 1.084091 6.621939 3.867741 2.148125 40 H 2.152893 3.867079 8.655923 1.083432 3.411984 41 H 3.843474 2.165755 8.931242 3.401648 1.084139 42 H 3.718042 4.802205 7.099348 4.407938 5.370489 43 H 7.581343 8.343000 2.220691 8.923023 9.595100 44 H 5.803190 4.893945 7.947938 6.373642 5.536180 45 H 9.240582 9.543085 2.746690 10.612085 10.885500 46 H 7.387455 6.658462 2.670603 8.640195 8.013196 47 H 11.248970 11.180185 4.655855 12.618064 12.559123 48 H 9.805721 8.864279 4.629903 11.033006 10.188673 21 22 23 24 25 21 C 0.000000 22 C 6.879764 0.000000 23 C 5.079392 8.855118 0.000000 24 C 7.814344 2.538852 9.811468 0.000000 25 C 2.091239 7.665427 5.636427 7.935969 0.000000 26 C 8.823420 3.026502 11.106045 1.403802 9.016282 27 C 8.017072 3.778137 9.782289 1.403203 7.788782 28 C 9.865675 4.410469 12.212918 2.425996 9.844677 29 C 9.148677 4.960345 11.017127 2.426975 8.728993 30 C 10.018455 5.219884 12.178438 2.803964 9.718269 31 C 11.244902 6.624895 13.449685 4.232559 10.795006 32 H 4.952227 4.210344 4.844304 5.688420 6.039502 33 H 3.197622 3.827942 6.131719 4.656556 3.871007 34 H 2.647139 4.618300 5.105939 6.060746 4.138142 35 H 6.410712 4.871306 5.728684 4.906064 6.526878 36 H 6.155229 5.780302 4.317834 6.401902 6.583656 37 H 7.010814 4.631125 5.934456 5.360532 7.593341 38 H 3.675889 5.673653 5.125911 5.630284 3.137451 39 H 4.686050 7.288673 3.372839 7.435568 4.275712 40 H 5.062063 8.513990 2.162832 9.987881 6.341761 41 H 5.778260 9.441645 2.145599 9.851506 5.540323 42 H 1.081162 6.948623 5.176121 8.205003 3.150853 43 H 7.619895 1.080592 9.826469 2.949444 8.475997 44 H 3.136998 8.482816 6.227887 8.496767 1.081507 45 H 8.947354 2.729537 11.344045 2.166096 9.366733 46 H 7.448638 4.044236 8.886174 2.147331 7.119331 47 H 10.697282 5.069111 13.198168 3.408752 10.735299 48 H 9.499280 5.902303 11.176251 3.410053 8.858552 26 27 28 29 30 26 C 0.000000 27 C 2.414667 0.000000 28 C 1.384959 2.788817 0.000000 29 C 2.790198 1.385880 2.427650 0.000000 30 C 2.412668 2.411719 1.403243 1.402068 0.000000 31 C 3.718360 3.718374 2.453009 2.452764 1.428596 32 H 6.810778 6.141192 8.078695 7.520802 8.394671 33 H 5.704400 5.007448 6.814926 6.241132 7.052000 34 H 7.063755 6.549057 8.289043 7.853761 8.644074 35 H 6.258634 4.676772 7.197078 5.866702 7.034180 36 H 7.709191 6.356419 8.767292 7.599355 8.724467 37 H 6.544641 5.525078 7.637895 6.780739 7.745780 38 H 6.932144 5.318674 7.792440 6.392406 7.561820 39 H 8.814222 7.052626 9.703714 8.128722 9.403546 40 H 11.147832 10.258803 12.387385 11.590408 12.595998 41 H 11.225184 9.516362 12.162153 10.597295 11.881458 42 H 9.146649 8.566029 10.268928 9.753553 10.550990 43 H 2.918663 4.325670 4.255832 5.326347 5.302080 44 H 9.574413 8.201217 10.290229 9.020213 10.039741 45 H 1.084886 3.405155 2.129628 3.874987 3.388542 46 H 3.393564 1.084063 3.872816 2.146661 3.397595 47 H 2.146387 3.873539 1.084726 3.410492 2.159942 48 H 3.875053 2.148152 3.410680 1.084861 2.158796 31 32 33 34 35 31 C 0.000000 32 H 9.794880 0.000000 33 H 8.370807 3.251423 0.000000 34 H 10.006196 2.606989 1.778813 0.000000 35 H 8.275387 3.059313 4.266333 4.749550 0.000000 36 H 10.003638 2.496367 4.716728 4.526966 1.775995 37 H 9.054193 2.473692 4.854171 4.877976 1.774118 38 H 8.730405 4.034451 2.601262 3.460364 3.492511 39 H 10.553284 4.319935 4.530553 4.579591 3.548265 40 H 13.954400 4.493483 6.149061 4.649118 6.438311 41 H 13.027327 5.806689 6.601985 6.113808 5.558388 42 H 11.823390 4.917488 3.579801 2.547226 6.847054 43 H 6.636561 5.141857 4.671789 5.402323 5.926383 44 H 11.019373 6.970339 4.766130 5.190370 7.121160 45 H 4.580710 6.845759 5.868058 7.053493 6.738803 46 H 4.596503 5.573605 4.567531 6.074932 3.792279 47 H 2.676442 8.956574 7.680234 9.110065 8.225206 48 H 2.676256 8.048656 6.759493 8.397773 6.068260 36 37 38 39 40 36 H 0.000000 37 H 1.772151 0.000000 38 H 3.991062 4.822029 0.000000 39 H 3.173922 4.714371 2.413094 0.000000 40 H 4.931638 6.133047 6.057841 4.951079 0.000000 41 H 4.524264 6.291225 4.769679 2.498366 4.300741 42 H 6.422095 7.188875 4.507433 5.355901 4.704860 43 H 6.813460 5.588240 6.671215 8.350369 9.353397 44 H 7.267740 8.338855 3.661658 4.660470 7.160768 45 H 8.033389 6.783234 7.434088 9.310530 11.177927 46 H 5.507851 4.880618 4.452180 6.050291 9.513338 47 H 9.760801 8.566233 8.806591 10.754550 13.283561 48 H 7.833531 7.173483 6.505409 8.113688 11.939350 41 42 43 44 45 41 H 0.000000 42 H 6.240989 0.000000 43 H 10.487309 7.615601 0.000000 44 H 5.808906 4.168058 9.295726 0.000000 45 H 11.657428 9.148208 2.251963 10.006811 0.000000 46 H 8.507323 8.058452 4.798949 7.508527 4.298643 47 H 13.208102 11.053338 4.702232 11.186443 2.450907 48 H 10.548358 10.191185 6.348931 9.034243 4.959819 46 47 48 46 H 0.000000 47 H 4.957542 0.000000 48 H 2.478784 4.306766 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738347 0.0623906 0.0595067 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3725210016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000055 -0.000404 0.000107 Rot= 1.000000 -0.000292 -0.000029 0.000044 Ang= -0.03 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3416 491. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1635 996. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977012 A.U. after 8 cycles NFock= 8 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 -0.000018796 -0.000007392 0.000018138 2 9 0.000008381 -0.000009195 0.000003060 3 9 0.000079169 0.000008239 0.000025371 4 8 0.000056856 -0.000006683 0.000014295 5 7 0.000091598 -0.000076557 -0.000056637 6 7 0.000016875 0.000008522 -0.000050752 7 7 0.000027615 -0.000027794 0.000000034 8 7 -0.000047244 -0.000023500 0.000021329 9 7 0.000034938 0.000017472 -0.000027833 10 6 -0.000032409 0.000077607 -0.000030336 11 6 0.000001231 -0.000074379 -0.000006135 12 6 -0.000015969 0.000032306 0.000061296 13 6 0.000007722 -0.000002924 0.000002317 14 6 0.000007476 -0.000015531 -0.000035068 15 6 -0.000018788 0.000001174 0.000043198 16 6 -0.000080453 -0.000005906 -0.000018990 17 6 -0.000020573 -0.000011891 -0.000021824 18 6 -0.000070966 -0.000031002 -0.000010262 19 6 0.000118170 -0.000000947 0.000088395 20 6 0.000022423 0.000004392 0.000018510 21 6 -0.000052280 0.000090566 0.000002781 22 6 0.000054424 0.000020439 0.000005434 23 6 -0.000126481 0.000003926 -0.000096289 24 6 0.000041903 0.000014801 0.000020020 25 6 -0.000013937 -0.000000106 0.000074714 26 6 0.000015140 -0.000019681 0.000042951 27 6 0.000000639 0.000016976 -0.000078552 28 6 0.000031606 -0.000004436 0.000040713 29 6 -0.000030667 -0.000000981 -0.000008421 30 6 0.000004219 0.000013293 -0.000041819 31 6 -0.000066201 -0.000028783 0.000059911 32 1 -0.000008355 0.000022059 -0.000010877 33 1 0.000004138 -0.000018508 -0.000011108 34 1 0.000009210 0.000018438 -0.000012849 35 1 0.000006385 0.000007599 -0.000003392 36 1 0.000015850 0.000009937 0.000009152 37 1 -0.000009266 0.000013758 0.000003435 38 1 -0.000040839 -0.000017621 -0.000001915 39 1 0.000006388 0.000006614 0.000008591 40 1 -0.000022767 -0.000003406 -0.000011717 41 1 -0.000011102 0.000003754 -0.000008087 42 1 0.000014240 0.000000946 -0.000005953 43 1 0.000028797 0.000008193 -0.000007786 44 1 0.000007207 -0.000010434 0.000006601 45 1 -0.000045992 -0.000010201 -0.000013013 46 1 0.000018083 0.000002948 0.000008274 47 1 0.000003749 0.000000736 -0.000003699 48 1 -0.000001348 0.000003164 -0.000005205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126481 RMS 0.000035249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128724 RMS 0.000023632 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= -6.02D-08 DEPred=-7.22D-08 R= 8.35D-01 Trust test= 8.35D-01 RLast= 3.16D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00166 0.00343 0.00427 0.00677 Eigenvalues --- 0.00793 0.00966 0.01280 0.01375 0.01485 Eigenvalues --- 0.01757 0.01783 0.01854 0.02014 0.02050 Eigenvalues --- 0.02062 0.02125 0.02131 0.02163 0.02169 Eigenvalues --- 0.02172 0.02175 0.02186 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02434 0.02460 0.02505 0.02850 0.03501 Eigenvalues --- 0.03865 0.04630 0.04827 0.04997 0.05329 Eigenvalues --- 0.05566 0.05604 0.05679 0.05892 0.05964 Eigenvalues --- 0.06736 0.07882 0.08756 0.09377 0.12773 Eigenvalues --- 0.14939 0.15648 0.15986 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16032 Eigenvalues --- 0.16092 0.16114 0.16220 0.16366 0.17074 Eigenvalues --- 0.17600 0.18714 0.19521 0.21971 0.22081 Eigenvalues --- 0.22556 0.22776 0.23467 0.23982 0.24035 Eigenvalues --- 0.24339 0.24715 0.24776 0.24970 0.25006 Eigenvalues --- 0.25018 0.25425 0.25785 0.26161 0.26372 Eigenvalues --- 0.27594 0.28090 0.29207 0.30555 0.30949 Eigenvalues --- 0.31985 0.32894 0.33206 0.34035 0.34431 Eigenvalues --- 0.34479 0.34515 0.34632 0.34804 0.35235 Eigenvalues --- 0.35398 0.35400 0.35475 0.35484 0.35522 Eigenvalues --- 0.35590 0.35694 0.35896 0.35967 0.36065 Eigenvalues --- 0.37154 0.40296 0.41606 0.41786 0.42337 Eigenvalues --- 0.42815 0.43574 0.44739 0.45308 0.46280 Eigenvalues --- 0.46490 0.46686 0.47385 0.47517 0.47611 Eigenvalues --- 0.47979 0.48705 0.48958 0.51853 0.52278 Eigenvalues --- 0.53403 0.53572 0.55877 0.58102 0.61925 Eigenvalues --- 0.63943 0.74917 1.27895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.19660855D-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: 0.99100 -0.31563 0.87715 -2.00000 1.44749 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00604388 RMS(Int)= 0.00001434 Iteration 2 RMS(Cart)= 0.00002571 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 3.30672 0.00003 -0.00000 -0.00008 -0.00008 3.30664 R2 3.23498 0.00003 0.00015 0.00001 0.00016 3.23513 R3 2.55498 0.00001 0.00001 -0.00002 -0.00001 2.55497 R4 2.53456 -0.00008 -0.00013 0.00001 -0.00012 2.53445 R5 2.65708 -0.00001 0.00002 0.00003 0.00005 2.65713 R6 1.84700 -0.00001 -0.00001 0.00001 -0.00001 1.84700 R7 2.55396 -0.00004 -0.00001 0.00001 0.00000 2.55397 R8 2.74008 -0.00005 -0.00010 0.00000 -0.00010 2.73997 R9 2.53580 0.00008 0.00010 -0.00001 0.00009 2.53589 R10 2.45483 0.00004 0.00004 0.00005 0.00009 2.45492 R11 2.60342 -0.00001 -0.00010 -0.00002 -0.00012 2.60330 R12 2.50133 0.00003 0.00003 0.00002 0.00005 2.50138 R13 2.50313 -0.00005 -0.00007 0.00000 -0.00007 2.50306 R14 2.55786 -0.00000 -0.00002 -0.00003 -0.00005 2.55781 R15 2.19851 0.00005 0.00001 -0.00000 0.00001 2.19852 R16 2.95163 0.00003 0.00016 -0.00005 0.00011 2.95173 R17 2.92377 0.00003 0.00006 0.00003 0.00008 2.92385 R18 2.90098 0.00002 0.00004 -0.00003 0.00001 2.90099 R19 2.89355 0.00000 0.00002 -0.00001 0.00002 2.89356 R20 2.84578 0.00000 0.00002 0.00001 0.00003 2.84581 R21 2.06763 -0.00001 -0.00002 0.00001 -0.00001 2.06762 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05951 -0.00002 -0.00003 0.00001 -0.00003 2.05949 R24 2.63802 0.00001 0.00005 0.00003 0.00008 2.63809 R25 2.64010 0.00002 -0.00000 -0.00004 -0.00004 2.64006 R26 2.06166 0.00001 -0.00000 -0.00000 -0.00001 2.06165 R27 2.06550 -0.00002 -0.00004 -0.00000 -0.00004 2.06546 R28 2.06572 -0.00001 -0.00002 -0.00000 -0.00003 2.06570 R29 2.61812 -0.00006 -0.00011 -0.00002 -0.00012 2.61799 R30 2.63014 -0.00000 0.00001 0.00002 0.00004 2.63017 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59613 -0.00002 -0.00002 -0.00001 -0.00003 2.59609 R33 2.77833 0.00000 0.00002 -0.00002 0.00000 2.77833 R34 2.62106 0.00007 0.00012 0.00002 0.00014 2.62120 R35 2.04739 0.00001 0.00001 -0.00000 0.00001 2.04740 R36 2.61970 -0.00000 -0.00002 -0.00002 -0.00005 2.61966 R37 2.04873 0.00001 0.00002 -0.00000 0.00002 2.04874 R38 2.04310 -0.00002 -0.00001 0.00000 -0.00001 2.04309 R39 2.04202 0.00001 0.00005 0.00000 0.00005 2.04207 R40 2.65280 -0.00001 -0.00005 -0.00002 -0.00008 2.65273 R41 2.65167 0.00005 0.00007 -0.00002 0.00004 2.65171 R42 2.04375 -0.00001 -0.00001 0.00000 -0.00001 2.04375 R43 2.61719 -0.00000 -0.00001 0.00000 -0.00001 2.61718 R44 2.05014 -0.00001 -0.00002 0.00002 0.00000 2.05014 R45 2.61893 -0.00003 -0.00004 0.00001 -0.00003 2.61890 R46 2.04858 -0.00002 -0.00001 -0.00001 -0.00002 2.04856 R47 2.65174 0.00004 0.00007 -0.00000 0.00006 2.65181 R48 2.04984 0.00000 0.00001 0.00000 0.00001 2.04985 R49 2.64952 0.00003 0.00004 -0.00000 0.00004 2.64956 R50 2.05009 0.00000 0.00002 -0.00000 0.00002 2.05011 R51 2.69966 -0.00004 -0.00005 -0.00000 -0.00005 2.69961 A1 1.56328 -0.00001 0.00001 0.00001 0.00002 1.56330 A2 1.86984 -0.00004 -0.00019 -0.00006 -0.00025 1.86959 A3 2.09776 0.00003 0.00009 0.00002 0.00011 2.09787 A4 1.91033 -0.00001 -0.00001 -0.00002 -0.00003 1.91031 A5 2.27475 -0.00002 -0.00008 -0.00002 -0.00010 2.27465 A6 1.95689 -0.00004 -0.00006 -0.00007 -0.00013 1.95676 A7 1.79375 -0.00003 -0.00004 -0.00001 -0.00004 1.79370 A8 1.79196 -0.00004 -0.00001 -0.00001 -0.00002 1.79193 A9 1.87368 0.00001 -0.00004 -0.00002 -0.00006 1.87362 A10 1.90514 0.00001 -0.00012 -0.00001 -0.00013 1.90501 A11 1.93127 -0.00001 0.00008 0.00002 0.00010 1.93137 A12 1.91902 -0.00003 -0.00004 -0.00001 -0.00005 1.91898 A13 1.90864 -0.00001 -0.00006 -0.00001 -0.00007 1.90858 A14 1.92541 0.00003 0.00017 0.00002 0.00019 1.92560 A15 1.94260 0.00003 0.00004 0.00002 0.00006 1.94266 A16 1.97297 -0.00001 -0.00018 0.00000 -0.00018 1.97279 A17 1.85470 -0.00002 -0.00010 -0.00005 -0.00015 1.85455 A18 1.92027 -0.00002 -0.00007 0.00003 -0.00004 1.92024 A19 1.89826 0.00001 0.00018 0.00001 0.00019 1.89845 A20 1.87116 0.00002 0.00015 -0.00002 0.00012 1.87129 A21 1.94737 0.00001 -0.00005 0.00005 -0.00000 1.94736 A22 1.89169 0.00001 0.00012 0.00001 0.00013 1.89182 A23 1.87704 -0.00002 -0.00006 -0.00002 -0.00008 1.87697 A24 1.89658 -0.00002 -0.00017 -0.00005 -0.00022 1.89636 A25 1.94496 0.00001 0.00012 0.00002 0.00015 1.94511 A26 1.90517 0.00000 0.00004 -0.00001 0.00003 1.90519 A27 2.14815 0.00000 -0.00003 -0.00007 -0.00010 2.14805 A28 2.10602 -0.00000 0.00002 0.00004 0.00006 2.10608 A29 2.02901 -0.00000 0.00000 0.00003 0.00003 2.02904 A30 1.92661 -0.00000 -0.00008 0.00000 -0.00007 1.92654 A31 1.93091 -0.00001 -0.00000 -0.00002 -0.00002 1.93089 A32 1.91976 -0.00001 -0.00006 0.00000 -0.00006 1.91970 A33 1.89921 0.00001 0.00006 -0.00000 0.00006 1.89927 A34 1.89611 0.00001 0.00006 0.00001 0.00006 1.89617 A35 1.89044 0.00001 0.00003 0.00001 0.00004 1.89048 A36 1.98161 0.00002 0.00002 0.00004 0.00006 1.98167 A37 2.10745 0.00004 0.00031 -0.00002 0.00029 2.10774 A38 2.19373 -0.00006 -0.00033 -0.00002 -0.00035 2.19338 A39 2.08317 -0.00001 -0.00003 -0.00002 -0.00005 2.08312 A40 2.04171 0.00000 0.00004 0.00004 0.00009 2.04180 A41 2.15831 0.00001 -0.00002 -0.00002 -0.00004 2.15826 A42 2.13460 0.00000 0.00001 -0.00001 -0.00000 2.13460 A43 2.05676 -0.00001 -0.00006 0.00001 -0.00005 2.05671 A44 2.09180 0.00001 0.00005 0.00000 0.00005 2.09185 A45 1.99979 0.00004 0.00015 0.00006 0.00021 2.00000 A46 2.07741 0.00009 0.00008 0.00018 0.00026 2.07767 A47 2.20599 -0.00013 -0.00024 -0.00024 -0.00047 2.20551 A48 2.04865 0.00001 0.00004 -0.00000 0.00004 2.04869 A49 2.11009 0.00002 0.00013 0.00003 0.00015 2.11024 A50 2.12444 -0.00003 -0.00017 -0.00003 -0.00019 2.12425 A51 2.06640 -0.00000 0.00000 -0.00001 -0.00001 2.06639 A52 2.12104 0.00001 0.00003 -0.00001 0.00003 2.12107 A53 2.09574 -0.00001 -0.00004 0.00001 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0.00085 -3.02818 D42 -3.07647 0.00001 0.00053 0.00015 0.00067 -3.07579 D43 1.12199 -0.00000 0.00052 0.00014 0.00066 1.12265 D44 -0.97795 0.00000 0.00050 0.00017 0.00068 -0.97727 D45 -0.96999 -0.00000 0.00054 0.00015 0.00068 -0.96930 D46 -3.05471 -0.00001 0.00053 0.00014 0.00067 -3.05404 D47 1.12854 -0.00001 0.00052 0.00017 0.00069 1.12922 D48 -3.10005 -0.00001 0.00036 -0.00014 0.00021 -3.09983 D49 0.04610 -0.00001 0.00054 -0.00010 0.00044 0.04653 D50 1.12272 -0.00001 0.00039 -0.00013 0.00027 1.12299 D51 -2.01432 -0.00001 0.00057 -0.00009 0.00049 -2.01383 D52 -0.98996 0.00001 0.00037 -0.00013 0.00024 -0.98972 D53 2.15618 0.00002 0.00055 -0.00008 0.00046 2.15665 D54 1.12743 0.00000 0.00034 0.00011 0.00045 1.12788 D55 -0.97577 -0.00000 0.00031 0.00012 0.00044 -0.97534 D56 -3.06361 0.00000 0.00033 0.00012 0.00045 -3.06316 D57 -1.07350 0.00001 0.00059 0.00007 0.00066 -1.07284 D58 3.10648 0.00001 0.00056 0.00008 0.00065 3.10713 D59 1.01864 0.00001 0.00058 0.00008 0.00066 1.01930 D60 -3.11821 -0.00001 0.00035 0.00007 0.00042 -3.11779 D61 1.06177 -0.00001 0.00032 0.00009 0.00041 1.06217 D62 -1.02607 -0.00000 0.00033 0.00008 0.00042 -1.02565 D63 1.93497 -0.00003 -0.00150 -0.00114 -0.00265 1.93233 D64 -1.23839 -0.00003 -0.00168 -0.00105 -0.00273 -1.24112 D65 -2.16456 -0.00001 -0.00163 -0.00109 -0.00272 -2.16728 D66 0.94526 -0.00002 -0.00180 -0.00100 -0.00280 0.94246 D67 -0.10304 -0.00000 -0.00137 -0.00107 -0.00244 -0.10549 D68 3.00678 -0.00000 -0.00154 -0.00098 -0.00252 3.00425 D69 -0.00139 -0.00000 0.00008 0.00001 0.00010 -0.00129 D70 3.14107 0.00000 0.00015 0.00003 0.00018 3.14125 D71 3.13583 -0.00001 -0.00009 -0.00003 -0.00011 3.13572 D72 -0.00489 -0.00000 -0.00002 -0.00001 -0.00003 -0.00492 D73 3.14149 -0.00000 -0.00014 -0.00002 -0.00016 3.14133 D74 0.00822 -0.00000 -0.00016 -0.00000 -0.00016 0.00806 D75 0.00415 0.00000 0.00002 0.00002 0.00004 0.00420 D76 -3.12912 -0.00000 0.00000 0.00004 0.00004 -3.12907 D77 -3.13862 0.00000 0.00007 0.00001 0.00008 -3.13854 D78 0.00302 0.00000 0.00005 -0.00000 0.00005 0.00306 D79 0.00212 -0.00000 0.00000 -0.00000 -0.00000 0.00212 D80 -3.13942 -0.00000 -0.00002 -0.00002 -0.00004 -3.13946 D81 -0.00077 -0.00000 -0.00002 -0.00001 -0.00003 -0.00080 D82 -3.14096 -0.00000 -0.00001 -0.00001 -0.00001 -3.14098 D83 3.13234 0.00000 0.00000 -0.00003 -0.00003 3.13231 D84 -0.00786 0.00000 0.00001 -0.00002 -0.00001 -0.00787 D85 -0.00047 0.00001 0.00044 0.00011 0.00055 0.00009 D86 3.13903 0.00000 0.00187 -0.00038 0.00149 3.14052 D87 -3.14155 0.00001 -0.00050 0.00045 -0.00005 3.14159 D88 -0.00206 0.00000 0.00093 -0.00004 0.00089 -0.00117 D89 -3.11764 0.00000 0.01448 -0.00326 0.01122 -3.10642 D90 0.02465 -0.00000 0.01439 -0.00337 0.01102 0.03567 D91 0.02342 0.00000 0.01546 -0.00361 0.01184 0.03527 D92 -3.11747 -0.00000 0.01537 -0.00373 0.01164 -3.10583 D93 -3.14137 -0.00000 -0.00003 -0.00000 -0.00003 -3.14140 D94 0.00162 0.00000 0.00001 0.00001 0.00002 0.00164 D95 0.00018 -0.00000 -0.00001 0.00001 0.00000 0.00018 D96 -3.14002 0.00000 0.00003 0.00002 0.00006 -3.13996 D97 3.14074 0.00000 0.00004 0.00001 0.00005 3.14078 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00223 0.00000 0.00003 0.00000 0.00003 -0.00220 D100 3.13795 -0.00000 -0.00001 -0.00001 -0.00002 3.13793 D101 -3.14053 -0.00000 0.00077 -0.00024 0.00053 -3.13999 D102 0.00274 -0.00000 0.00185 -0.00048 0.00137 0.00410 D103 0.00037 0.00000 0.00086 -0.00012 0.00074 0.00110 D104 -3.13955 0.00000 0.00194 -0.00037 0.00157 -3.13798 D105 3.14076 0.00000 -0.00060 0.00021 -0.00039 3.14036 D106 0.00027 0.00000 -0.00045 0.00017 -0.00028 -0.00001 D107 -0.00016 -0.00000 -0.00069 0.00010 -0.00059 -0.00075 D108 -3.14064 -0.00000 -0.00053 0.00006 -0.00048 -3.14112 D109 -0.00031 -0.00000 -0.00045 0.00006 -0.00039 -0.00070 D110 -3.14114 -0.00000 0.00010 -0.00005 0.00005 -3.14109 D111 3.13964 -0.00000 -0.00151 0.00030 -0.00121 3.13843 D112 -0.00119 -0.00000 -0.00096 0.00019 -0.00077 -0.00196 D113 -0.00011 0.00000 0.00010 -0.00001 0.00010 -0.00001 D114 -3.14123 -0.00000 0.00027 -0.00007 0.00020 -3.14102 D115 3.14036 0.00000 -0.00005 0.00003 -0.00002 3.14034 D116 -0.00076 0.00000 0.00012 -0.00003 0.00009 -0.00067 D117 0.00004 0.00000 -0.00015 0.00003 -0.00012 -0.00008 D118 -3.14154 0.00000 0.00012 0.00000 0.00012 -3.14142 D119 3.14088 -0.00000 -0.00070 0.00014 -0.00056 3.14032 D120 -0.00071 0.00000 -0.00043 0.00011 -0.00032 -0.00102 D121 0.00016 0.00000 0.00032 -0.00006 0.00027 0.00043 D122 -3.14144 -0.00000 0.00005 -0.00003 0.00003 -3.14141 D123 3.14128 0.00000 0.00016 0.00001 0.00016 3.14145 D124 -0.00032 0.00000 -0.00011 0.00003 -0.00008 -0.00040 Item Value Threshold Converged? Maximum Force 0.000129 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.040715 0.000006 NO RMS Displacement 0.006045 0.000004 NO Predicted change in Energy=-8.280924D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752010 -1.720243 2.562930 2 9 0 -3.568448 -1.140255 1.733976 3 9 0 -7.012151 -1.111046 -1.433393 4 8 0 -0.873648 0.284656 -1.261201 5 7 0 -2.126784 2.041369 0.724760 6 7 0 1.549236 -1.018333 0.231189 7 7 0 -1.818412 2.740656 -0.389896 8 7 0 -3.477089 3.765116 0.741694 9 7 0 8.656675 0.943045 -1.666943 10 6 0 -1.561057 -0.212238 -0.139746 11 6 0 -0.887633 -1.564313 0.258007 12 6 0 -1.436262 0.801638 1.022332 13 6 0 -3.038484 -0.459209 -0.475696 14 6 0 -0.807665 -2.518694 -0.936714 15 6 0 0.477833 -1.385611 0.867455 16 6 0 -3.968949 -0.906650 0.463931 17 6 0 -3.520467 -0.245575 -1.769461 18 6 0 2.651621 -0.970950 1.055996 19 6 0 -5.304651 -1.133073 0.174247 20 6 0 -4.852630 -0.458855 -2.111570 21 6 0 -3.116493 2.663886 1.383350 22 6 0 2.404555 -1.321233 2.361204 23 6 0 -5.723624 -0.899571 -1.127262 24 6 0 3.947692 -0.565633 0.492527 25 6 0 -2.658530 3.762145 -0.336273 26 6 0 5.115735 -0.537537 1.270624 27 6 0 4.028873 -0.194644 -0.858332 28 6 0 6.326904 -0.150833 0.721419 29 6 0 5.235073 0.193753 -1.419443 30 6 0 6.394068 0.218248 -0.630784 31 6 0 7.641080 0.617677 -1.201953 32 1 0 -1.528088 -2.011857 1.023941 33 1 0 -0.377958 1.025347 1.178946 34 1 0 -1.858163 0.403962 1.945148 35 1 0 -0.154470 -2.108038 -1.708032 36 1 0 -1.799544 -2.683005 -1.365449 37 1 0 -0.407152 -3.484385 -0.617432 38 1 0 -1.070940 1.240149 -1.319507 39 1 0 -2.817054 0.090741 -2.522694 40 1 0 -5.989208 -1.478937 0.939492 41 1 0 -5.213094 -0.289549 -3.119926 42 1 0 -3.530285 2.290293 2.309687 43 1 0 3.087995 -1.366761 3.197012 44 1 0 -2.671591 4.526713 -1.101070 45 1 0 5.086023 -0.821899 2.317158 46 1 0 3.128090 -0.215120 -1.461108 47 1 0 7.222927 -0.133530 1.332557 48 1 0 5.285730 0.479003 -2.464916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437331 0.000000 3 F 8.753509 4.678907 0.000000 4 O 4.613715 4.273570 6.297527 0.000000 5 N 5.080949 3.635882 6.201787 2.932649 0.000000 6 N 2.562277 5.335159 8.722201 3.129757 4.808171 7 N 5.935138 4.757618 6.549765 2.771946 1.351501 8 N 7.161798 5.005560 6.403485 4.785718 2.189730 9 N 9.352468 12.859238 15.804618 9.561651 11.099979 10 C 3.863783 2.898563 5.674135 1.406093 2.479145 11 C 2.832916 3.089511 6.369930 2.393089 3.841132 12 C 3.677208 2.970455 6.385882 2.407972 1.449932 13 C 5.019093 2.372200 4.139095 2.420096 2.919791 14 C 3.913772 4.081004 6.381521 2.822839 5.029388 15 C 1.749796 4.145291 7.840226 3.024478 4.306806 16 C 5.230219 1.352030 3.592032 3.738473 3.486032 17 C 6.260855 3.616189 3.613010 2.746838 3.659727 18 C 2.537875 6.259199 9.980239 4.401531 5.658351 19 C 6.537103 2.333926 2.345324 4.868701 4.525371 20 C 7.406351 4.111162 2.355591 4.136210 4.661129 21 C 5.964671 3.846907 6.112308 4.205323 1.341936 22 C 1.711960 6.008571 10.154679 5.142696 5.875208 23 C 7.498323 3.590180 1.341171 4.994257 5.001637 24 C 3.978954 7.639616 11.141131 5.200373 6.614352 25 C 7.077693 5.398834 6.626136 4.016743 2.090362 26 C 4.702228 8.717396 12.438900 6.554300 7.707322 27 C 4.976978 8.082915 11.093904 4.942342 6.737807 28 C 6.077307 9.996110 13.546056 7.481203 8.733304 29 C 6.294484 9.445930 12.316541 6.111446 7.887219 30 C 6.766859 10.329053 13.495848 7.295310 8.818514 31 C 8.191428 11.720218 14.756667 8.521444 10.057350 32 H 2.766292 2.329572 6.076586 3.305169 4.108112 33 H 3.275744 3.895781 7.443185 2.597817 2.072915 34 H 3.421535 2.313931 6.346132 3.356215 2.059759 35 H 4.383287 4.943609 6.935216 2.538082 5.198661 36 H 4.782206 3.887869 5.444901 3.110492 5.176463 37 H 3.817140 4.584523 7.065730 3.851977 5.940755 38 H 5.211562 4.607344 6.390546 0.977390 2.436347 39 H 6.471588 4.494350 4.497745 2.325036 3.850634 40 H 6.938141 2.570213 2.610046 5.841427 5.230391 41 H 8.362069 5.195086 2.599203 4.755561 5.453448 42 H 5.872528 3.478730 6.140289 4.881756 2.131613 43 H 2.446188 6.819091 11.113910 6.188494 6.702335 44 H 8.010643 6.399716 7.122867 4.610129 3.131678 45 H 4.432955 8.679937 12.669493 7.038949 7.922034 46 H 4.909586 7.477169 10.179781 4.037778 6.122374 47 H 6.775267 10.845663 14.534217 8.512168 9.618560 48 H 7.118324 9.932228 12.443078 6.278905 8.219513 6 7 8 9 10 6 N 0.000000 7 N 5.084958 0.000000 8 N 6.957438 2.254158 0.000000 9 N 7.613514 10.704658 12.688335 0.000000 10 C 3.234395 2.974624 4.501939 10.395627 0.000000 11 C 2.497427 4.451840 5.944918 10.054157 1.561991 12 C 3.584885 2.429036 3.609147 10.446031 1.547237 13 C 4.675412 3.425649 4.418069 11.839009 1.535137 14 C 3.028212 5.383436 7.030587 10.103990 2.553918 15 C 1.299090 4.886691 6.495169 8.873516 2.558971 16 C 5.524221 4.319337 4.705792 12.937093 2.577708 17 C 5.504693 3.703750 4.732169 12.235445 2.548797 18 C 1.377608 5.987304 7.751787 6.865745 4.444334 19 C 6.855085 5.241936 5.258729 14.234426 3.867948 20 C 6.839988 4.733657 5.279693 13.589125 3.844914 21 C 6.054357 2.198934 1.324561 12.283039 3.607116 22 C 2.315229 6.473094 7.942764 7.774441 4.817749 23 C 7.399594 5.389401 5.504473 14.507911 4.332964 24 C 2.454755 6.705085 8.599119 5.395734 5.556165 25 C 6.393769 1.323675 1.353536 11.736774 4.127807 26 C 3.745865 7.847692 9.624408 4.833185 6.831875 27 C 2.830922 6.559432 8.635928 4.833709 5.635956 28 C 4.880471 8.714465 10.557147 3.511221 7.935069 29 C 4.216530 7.569566 9.660586 3.511418 6.927470 30 C 5.073906 8.594498 10.578456 2.591977 7.981883 31 C 6.468460 9.728744 11.717415 1.163406 9.300342 32 H 3.329486 4.966850 6.103416 10.940828 2.143335 33 H 2.964616 2.734677 4.159584 9.472616 2.161085 34 H 4.070743 3.303657 3.920023 11.131021 2.194256 35 H 2.801901 5.293016 7.178781 9.324541 2.834090 36 H 4.066290 5.510730 6.988023 11.071208 2.768377 37 H 3.260219 6.387062 7.989181 10.141823 3.502375 38 H 3.790874 1.916875 4.051365 9.738351 1.934290 39 H 5.280001 3.545160 4.959123 11.537122 2.710676 40 H 7.585644 6.080114 5.818072 15.071874 4.730518 41 H 7.582230 5.306512 5.862263 14.000034 4.714321 42 H 6.408487 3.228171 2.153261 12.889944 4.017492 43 H 3.359358 7.335503 8.687064 7.746190 5.837856 44 H 7.094916 2.103255 2.150497 11.895061 4.961359 45 H 4.110804 8.227464 9.841224 5.633617 7.112787 46 H 2.449857 5.861057 8.020163 5.652342 4.871766 47 H 5.846935 9.642282 11.403461 3.494518 8.906866 48 H 4.844831 7.738838 9.892820 3.495048 7.263796 11 12 13 14 15 11 C 0.000000 12 C 2.546156 0.000000 13 C 2.527001 2.530007 0.000000 14 C 1.531207 3.906097 3.070923 0.000000 15 C 1.505940 2.910636 3.876436 2.488253 0.000000 16 C 3.157442 3.105570 1.396019 3.814998 4.490669 17 C 3.575124 3.637949 1.397060 3.635908 4.923353 18 C 3.676300 4.455781 5.914833 4.281713 2.221002 19 C 4.438810 4.407583 2.451945 4.834983 5.829360 20 C 4.749541 4.804347 2.442788 4.688813 6.176350 21 C 4.910385 2.534063 3.635362 6.129642 5.439094 22 C 3.914208 4.588141 6.198206 4.756946 2.438789 23 C 5.074216 5.088845 2.797934 5.179239 6.532472 24 C 4.942947 5.580061 7.053753 5.335785 3.585088 25 C 5.644502 3.479131 4.240711 6.575346 6.146961 26 C 6.174146 6.692063 8.339487 6.624499 4.732010 27 C 5.224388 5.864910 7.082650 5.366513 4.123910 28 C 7.366289 7.827164 9.446622 7.697938 5.979770 29 C 6.587272 7.130112 8.352769 6.641166 5.509594 30 C 7.549214 8.024164 9.458120 7.710344 6.310224 31 C 8.923648 9.347696 10.758262 9.016012 7.720604 32 H 1.094137 2.814993 2.634563 2.149433 2.107223 33 H 2.795395 1.092969 3.467008 4.149806 2.577232 34 H 2.768119 1.089833 2.828199 4.236814 3.133827 35 H 2.167596 4.190953 3.543279 1.090979 2.748607 36 H 2.172248 4.239835 2.696646 1.092994 3.443186 37 H 2.164240 4.702966 4.011943 1.093120 2.718996 38 H 3.222911 2.410386 2.733324 3.787446 3.751815 39 H 3.767515 3.870293 2.131122 3.655425 4.952677 40 H 5.147600 5.092858 3.427737 5.607997 6.468115 41 H 5.634276 5.710819 3.427779 5.398454 7.034714 42 H 5.104017 2.873728 3.944615 6.409223 5.626483 43 H 4.947968 5.468097 7.200428 5.795757 3.498591 44 H 6.490778 4.462181 5.038365 7.289650 6.982087 45 H 6.362063 6.844899 8.598790 6.942791 4.863623 46 H 4.571838 5.294769 6.249580 4.590382 3.717004 47 H 8.305599 8.715063 10.424605 8.679229 6.876069 48 H 7.049812 7.579589 8.609865 6.960680 6.139818 16 17 18 19 20 16 C 0.000000 17 C 2.371961 0.000000 18 C 6.647302 6.826715 0.000000 19 C 1.385382 2.783696 8.006624 0.000000 20 C 2.759460 1.391828 8.161464 2.425666 0.000000 21 C 3.784276 4.309104 6.825711 4.546082 4.998015 22 C 6.662813 7.302419 1.373794 8.015613 8.568322 23 C 2.368719 2.386217 8.655428 1.387078 1.386263 24 C 7.924034 7.809764 1.470231 9.275190 9.178147 25 C 4.914791 4.342670 7.248331 5.588000 5.077656 26 C 9.127896 9.160313 2.511129 10.494816 10.526810 27 C 8.137598 7.604294 2.482766 9.437242 8.973378 28 C 10.326769 10.157961 3.780508 11.685772 11.537014 29 C 9.458965 8.773539 3.762786 10.741792 10.132457 30 C 10.481218 9.990482 4.273796 11.803990 11.363952 31 C 11.827575 11.209255 5.702348 13.135867 12.572951 32 H 2.737315 3.859070 4.307492 3.969467 4.826575 33 H 4.139937 4.492628 3.630243 5.471791 5.749177 34 H 2.892599 4.121101 4.797825 4.168555 5.115492 35 H 4.550935 3.847399 4.099630 5.569372 4.995534 36 H 3.347893 3.010957 5.348588 4.130222 3.850308 37 H 4.527744 4.637865 4.298118 5.490075 5.581089 38 H 4.023413 2.900003 4.938566 5.078168 4.220800 39 H 3.352847 1.084093 6.621225 3.867732 2.148173 40 H 2.152932 3.867078 8.656533 1.083440 3.411944 41 H 3.843532 2.165797 8.930643 3.401689 1.084149 42 H 3.717485 4.803142 7.100944 4.407711 5.371585 43 H 7.581681 8.342342 2.220594 8.923465 9.594731 44 H 5.801190 4.893064 7.950712 6.371233 5.534793 45 H 9.243060 9.544855 2.745734 10.613906 10.886793 46 H 7.385930 6.655773 2.670976 8.638758 8.010892 47 H 11.252125 11.182825 4.655598 12.620657 12.561327 48 H 9.805472 8.863282 4.630088 11.032686 10.187776 21 22 23 24 25 21 C 0.000000 22 C 6.878905 0.000000 23 C 5.079226 8.855195 0.000000 24 C 7.818315 2.538535 9.811706 0.000000 25 C 2.091173 7.664982 5.634897 7.940953 0.000000 26 C 8.833538 3.025565 11.107323 1.403762 9.028210 27 C 8.015771 3.777966 9.781638 1.403226 7.787816 28 C 9.876160 4.409485 12.214478 2.425923 9.857390 29 C 9.149090 4.959870 11.016976 2.426860 8.730157 30 C 10.024403 5.219025 12.179264 2.803758 9.726021 31 C 11.251494 6.623946 13.450760 4.232328 10.803659 32 H 4.951239 4.210809 4.844313 5.688421 6.038806 33 H 3.197837 3.827081 6.131888 4.659789 3.871300 34 H 2.646935 4.617376 5.106926 6.062852 4.137978 35 H 6.411044 4.870971 5.728278 4.903999 6.527717 36 H 6.154631 5.780728 4.316917 6.400473 6.583085 37 H 7.010342 4.632192 5.933470 5.358712 7.593415 38 H 3.676513 5.673393 5.124727 5.633026 3.138097 39 H 4.686995 7.287753 3.372848 7.435333 4.276070 40 H 5.060878 8.514775 2.162792 9.988788 6.339553 41 H 5.779101 9.441172 2.145572 9.851195 5.539923 42 H 1.081155 6.947525 5.176735 8.208442 3.150779 43 H 7.617817 1.080619 9.826609 2.948749 8.474215 44 H 3.136943 8.482516 6.225766 8.502143 1.081504 45 H 8.961247 2.727920 11.345419 2.165813 9.382551 46 H 7.441400 4.044387 8.884412 2.147393 7.111179 47 H 10.711289 5.068083 13.200406 3.408743 10.751952 48 H 9.496326 5.901988 11.175673 3.409998 8.855587 26 27 28 29 30 26 C 0.000000 27 C 2.414808 0.000000 28 C 1.384954 2.788992 0.000000 29 C 2.790249 1.385863 2.427782 0.000000 30 C 2.412612 2.411723 1.403276 1.402089 0.000000 31 C 3.718269 3.718330 2.452962 2.452730 1.428571 32 H 6.809909 6.142071 8.078109 7.521648 8.394763 33 H 5.712414 5.005900 6.822603 6.240937 7.055981 34 H 7.069417 6.547902 8.294615 7.853576 8.646921 35 H 6.254112 4.677972 7.193128 5.867597 7.032454 36 H 7.705387 6.357637 8.763907 7.600295 8.723089 37 H 6.538421 5.527997 7.632340 6.782818 7.743789 38 H 6.938580 5.317839 7.799251 6.393022 7.566041 39 H 8.815506 7.051118 9.705390 8.128008 9.404273 40 H 11.149693 10.258827 12.389433 11.590813 12.597291 41 H 11.226003 9.515134 12.163336 10.596670 11.881915 42 H 9.155869 8.564586 10.278418 9.753635 10.556161 43 H 2.917244 4.324918 4.254124 5.325111 5.300415 44 H 9.587179 8.200387 10.304068 9.021709 10.048394 45 H 1.084886 3.405106 2.129906 3.875042 3.388694 46 H 3.393677 1.084052 3.872980 2.146693 3.397626 47 H 2.146466 3.873721 1.084733 3.410599 2.159969 48 H 3.875114 2.148163 3.410787 1.084872 2.158807 31 32 33 34 35 31 C 0.000000 32 H 9.795034 0.000000 33 H 8.374953 3.251374 0.000000 34 H 10.009272 2.606483 1.778817 0.000000 35 H 8.273828 3.059372 4.266461 4.749573 0.000000 36 H 10.002330 2.496660 4.716643 4.526903 1.776012 37 H 9.052216 2.473650 4.854432 4.877653 1.774145 38 H 8.735021 4.034387 2.601659 3.460766 3.493025 39 H 10.554363 4.319835 4.530432 4.580305 3.547909 40 H 13.955871 4.493632 6.149383 4.649967 6.438115 41 H 13.028103 5.806655 6.602105 6.114859 5.557880 42 H 11.829144 4.916343 3.579921 2.546984 6.847154 43 H 6.634717 5.142627 4.669860 5.400657 5.926426 44 H 11.029139 6.969661 4.766423 5.190201 7.122094 45 H 4.580921 6.843601 5.879025 7.061363 6.731944 46 H 4.596498 5.575278 4.560813 6.070302 3.797276 47 H 2.676361 8.955648 7.690256 9.117585 8.220088 48 H 2.676187 8.050133 6.756744 8.395803 6.071361 36 37 38 39 40 36 H 0.000000 37 H 1.772144 0.000000 38 H 3.990502 4.822318 0.000000 39 H 3.173044 4.713723 2.411993 0.000000 40 H 4.931107 6.132307 6.056886 4.951079 0.000000 41 H 4.523178 6.290193 4.768535 2.498462 4.300683 42 H 6.421509 7.188108 4.508018 5.357111 4.704343 43 H 6.814439 5.590203 6.670207 8.349189 9.354389 44 H 7.267076 8.339022 3.662144 4.660475 7.158095 45 H 8.027224 6.773155 7.442148 9.312127 11.179911 46 H 5.511912 4.888540 4.446315 6.046921 9.512373 47 H 9.756231 8.558551 8.815252 10.757067 13.286276 48 H 7.836340 7.178479 6.503735 8.112287 11.939337 41 42 43 44 45 41 H 0.000000 42 H 6.242446 0.000000 43 H 10.486761 7.613345 0.000000 44 H 5.807874 4.167996 9.294050 0.000000 45 H 11.658348 9.161144 2.250141 10.023597 0.000000 46 H 8.504856 8.051705 4.798538 7.500061 4.298485 47 H 13.209980 11.066222 4.700501 11.204548 2.451459 48 H 10.547276 10.188216 6.347780 9.031223 4.959885 46 47 48 46 H 0.000000 47 H 4.957713 0.000000 48 H 2.478881 4.306824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739783 0.0623609 0.0594945 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3553852331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000052 0.000336 -0.000050 Rot= 1.000000 0.000293 0.000020 -0.000012 Ang= 0.03 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3692 2946. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3138 644. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977059 A.U. after 7 cycles NFock= 7 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 0.000010707 -0.000007211 0.000036367 2 9 0.000003050 -0.000006546 0.000006167 3 9 0.000040002 0.000005367 0.000009903 4 8 0.000010163 0.000008715 0.000021578 5 7 0.000051324 -0.000033071 -0.000044559 6 7 0.000005199 -0.000009662 -0.000025235 7 7 0.000011031 -0.000021575 0.000008815 8 7 -0.000028430 0.000011312 0.000034297 9 7 0.000029483 0.000013689 -0.000019024 10 6 -0.000022992 0.000047912 -0.000027962 11 6 0.000004882 -0.000044559 0.000002132 12 6 -0.000008023 0.000014983 0.000036798 13 6 0.000011390 -0.000005827 0.000034232 14 6 0.000003200 0.000008941 -0.000008689 15 6 -0.000008527 0.000005568 -0.000011700 16 6 -0.000028541 0.000006478 -0.000033702 17 6 -0.000016818 -0.000005472 -0.000018026 18 6 -0.000009560 -0.000001021 -0.000004800 19 6 0.000047884 -0.000002649 0.000037313 20 6 0.000026391 0.000009923 0.000002448 21 6 -0.000033813 0.000035803 0.000000813 22 6 -0.000008979 -0.000007804 -0.000003096 23 6 -0.000070011 -0.000003599 -0.000028868 24 6 -0.000002206 0.000003935 -0.000005325 25 6 0.000002282 -0.000020341 0.000021768 26 6 0.000018983 -0.000004540 0.000024892 27 6 0.000002514 0.000005294 -0.000019012 28 6 0.000025700 -0.000003236 0.000023667 29 6 -0.000012546 0.000003623 -0.000016209 30 6 -0.000001337 0.000005746 -0.000016941 31 6 -0.000046644 -0.000017234 0.000035262 32 1 -0.000003746 0.000007389 -0.000011268 33 1 0.000000079 -0.000006497 -0.000004042 34 1 0.000007711 0.000008457 -0.000006320 35 1 0.000003212 0.000001056 -0.000006172 36 1 0.000007123 0.000004759 0.000003045 37 1 -0.000002196 0.000007205 -0.000000633 38 1 -0.000010158 -0.000015531 0.000001801 39 1 -0.000001782 0.000004391 0.000000296 40 1 -0.000009696 -0.000001530 -0.000005730 41 1 -0.000004887 0.000003703 -0.000003168 42 1 0.000008734 -0.000006803 -0.000004172 43 1 -0.000011996 -0.000006002 -0.000005143 44 1 0.000002437 -0.000003693 0.000008405 45 1 0.000008988 0.000007179 -0.000019396 46 1 0.000002488 0.000001134 0.000002800 47 1 -0.000002176 -0.000001504 -0.000004447 48 1 0.000000104 0.000003344 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070011 RMS 0.000018519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041514 RMS 0.000010346 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.65D-07 DEPred=-8.28D-09 R= 5.61D+01 Trust test= 5.61D+01 RLast= 2.46D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00274 0.00349 0.00388 0.00487 Eigenvalues --- 0.00760 0.00982 0.01282 0.01475 0.01505 Eigenvalues --- 0.01744 0.01790 0.01815 0.02012 0.02050 Eigenvalues --- 0.02062 0.02125 0.02131 0.02157 0.02169 Eigenvalues --- 0.02172 0.02178 0.02187 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02279 Eigenvalues --- 0.02430 0.02488 0.02511 0.02897 0.03526 Eigenvalues --- 0.03858 0.04673 0.04837 0.05041 0.05354 Eigenvalues --- 0.05570 0.05613 0.05681 0.05820 0.05967 Eigenvalues --- 0.06669 0.07973 0.08784 0.09361 0.12604 Eigenvalues --- 0.14768 0.15747 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16011 0.16036 Eigenvalues --- 0.16066 0.16143 0.16281 0.16454 0.17081 Eigenvalues --- 0.17581 0.18868 0.19438 0.21975 0.22333 Eigenvalues --- 0.22698 0.23319 0.23385 0.23949 0.24053 Eigenvalues --- 0.24429 0.24502 0.24762 0.24971 0.25004 Eigenvalues --- 0.25076 0.25626 0.25832 0.26083 0.26886 Eigenvalues --- 0.27810 0.28146 0.28780 0.29327 0.31410 Eigenvalues --- 0.31757 0.32545 0.33718 0.34226 0.34441 Eigenvalues --- 0.34463 0.34509 0.34626 0.34811 0.35197 Eigenvalues --- 0.35400 0.35405 0.35472 0.35486 0.35535 Eigenvalues --- 0.35606 0.35763 0.35873 0.36091 0.36294 Eigenvalues --- 0.37295 0.40312 0.41399 0.41815 0.42471 Eigenvalues --- 0.42874 0.43480 0.45068 0.46020 0.46340 Eigenvalues --- 0.46662 0.46951 0.47502 0.47538 0.47693 Eigenvalues --- 0.47956 0.48782 0.49039 0.50747 0.52313 Eigenvalues --- 0.53115 0.55231 0.56190 0.58827 0.62199 Eigenvalues --- 0.63887 0.68631 1.28021 Eigenvalue 1 is 9.82D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50651 -0.50338 -0.47103 -0.46791 -0.06490 D104 D86 D63 D65 D4 1 -0.06180 -0.06151 -0.05584 -0.05249 0.05228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.53848090D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.90739 0.48490 -0.96879 -0.42350 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01156580 RMS(Int)= 0.00006133 Iteration 2 RMS(Cart)= 0.00010165 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30664 0.00003 -0.00039 0.00017 -0.00021 3.30642 R2 3.23513 -0.00000 0.00017 -0.00011 0.00006 3.23519 R3 2.55497 0.00001 -0.00006 0.00002 -0.00004 2.55493 R4 2.53445 -0.00004 -0.00005 -0.00001 -0.00006 2.53439 R5 2.65713 -0.00002 0.00014 -0.00007 0.00007 2.65720 R6 1.84700 -0.00001 0.00000 0.00000 0.00000 1.84700 R7 2.55397 -0.00004 0.00013 -0.00008 0.00005 2.55402 R8 2.73997 -0.00003 -0.00016 0.00006 -0.00010 2.73988 R9 2.53589 0.00004 0.00004 0.00000 0.00004 2.53593 R10 2.45492 0.00001 0.00008 -0.00002 0.00007 2.45499 R11 2.60330 0.00000 -0.00012 0.00008 -0.00004 2.60326 R12 2.50138 0.00001 0.00008 -0.00004 0.00004 2.50143 R13 2.50306 -0.00002 -0.00008 0.00003 -0.00005 2.50301 R14 2.55781 0.00002 -0.00013 0.00007 -0.00005 2.55776 R15 2.19852 0.00004 -0.00002 0.00003 0.00000 2.19852 R16 2.95173 0.00002 0.00007 0.00003 0.00009 2.95183 R17 2.92385 0.00001 0.00003 0.00003 0.00006 2.92391 R18 2.90099 0.00000 0.00010 -0.00003 0.00007 2.90105 R19 2.89356 -0.00001 0.00009 -0.00006 0.00004 2.89360 R20 2.84581 -0.00000 0.00009 -0.00004 0.00006 2.84587 R21 2.06762 -0.00001 -0.00001 -0.00001 -0.00002 2.06760 R22 2.06541 -0.00000 -0.00001 0.00001 -0.00001 2.06541 R23 2.05949 -0.00001 -0.00000 -0.00002 -0.00002 2.05947 R24 2.63809 -0.00001 0.00019 -0.00008 0.00011 2.63820 R25 2.64006 0.00002 -0.00012 0.00007 -0.00005 2.64001 R26 2.06165 0.00000 -0.00002 0.00001 -0.00001 2.06164 R27 2.06546 -0.00001 -0.00003 -0.00000 -0.00003 2.06543 R28 2.06570 -0.00001 -0.00003 0.00000 -0.00003 2.06567 R29 2.61799 -0.00002 -0.00015 0.00003 -0.00011 2.61788 R30 2.63017 -0.00001 0.00010 -0.00004 0.00005 2.63023 R31 2.04864 -0.00000 0.00001 -0.00001 0.00000 2.04864 R32 2.59609 0.00001 0.00003 0.00002 0.00005 2.59614 R33 2.77833 0.00002 0.00013 0.00002 0.00016 2.77849 R34 2.62120 0.00002 0.00016 -0.00004 0.00012 2.62132 R35 2.04740 0.00000 0.00002 -0.00000 0.00002 2.04742 R36 2.61966 0.00001 -0.00013 0.00006 -0.00007 2.61959 R37 2.04874 0.00000 0.00002 0.00000 0.00002 2.04876 R38 2.04309 -0.00001 0.00000 -0.00001 -0.00001 2.04308 R39 2.04207 -0.00001 -0.00002 -0.00003 -0.00005 2.04202 R40 2.65273 0.00004 -0.00002 0.00010 0.00008 2.65280 R41 2.65171 0.00001 0.00010 -0.00002 0.00008 2.65179 R42 2.04375 -0.00000 0.00001 -0.00001 0.00000 2.04375 R43 2.61718 -0.00000 -0.00009 0.00002 -0.00007 2.61711 R44 2.05014 -0.00002 0.00003 -0.00005 -0.00002 2.05012 R45 2.61890 -0.00001 -0.00004 0.00000 -0.00004 2.61886 R46 2.04856 -0.00000 -0.00007 0.00001 -0.00006 2.04850 R47 2.65181 0.00001 0.00009 -0.00002 0.00007 2.65188 R48 2.04985 -0.00000 0.00003 -0.00002 0.00001 2.04986 R49 2.64956 0.00001 -0.00002 0.00000 -0.00002 2.64955 R50 2.05011 -0.00000 0.00004 -0.00002 0.00002 2.05013 R51 2.69961 -0.00002 -0.00004 -0.00002 -0.00006 2.69955 A1 1.56330 -0.00001 0.00007 -0.00005 0.00003 1.56333 A2 1.86959 -0.00001 -0.00018 0.00002 -0.00016 1.86943 A3 2.09787 0.00001 -0.00004 0.00009 0.00005 2.09792 A4 1.91031 0.00000 0.00001 -0.00000 0.00001 1.91032 A5 2.27465 -0.00001 -0.00002 -0.00006 -0.00008 2.27457 A6 1.95676 -0.00000 -0.00005 0.00004 -0.00001 1.95674 A7 1.79370 -0.00002 -0.00007 0.00003 -0.00005 1.79365 A8 1.79193 -0.00003 0.00011 -0.00007 0.00004 1.79197 A9 1.87362 -0.00000 -0.00001 -0.00006 -0.00007 1.87355 A10 1.90501 -0.00000 -0.00026 0.00012 -0.00014 1.90488 A11 1.93137 0.00000 0.00001 0.00005 0.00006 1.93143 A12 1.91898 -0.00000 0.00007 -0.00004 0.00002 1.91900 A13 1.90858 -0.00000 0.00010 -0.00006 0.00004 1.90861 A14 1.92560 0.00001 0.00009 -0.00001 0.00008 1.92569 A15 1.94266 0.00001 0.00003 0.00002 0.00005 1.94271 A16 1.97279 -0.00000 0.00002 -0.00001 0.00001 1.97280 A17 1.85455 -0.00001 -0.00007 -0.00002 -0.00009 1.85446 A18 1.92024 -0.00001 0.00010 -0.00006 0.00004 1.92028 A19 1.89845 0.00000 0.00009 -0.00001 0.00008 1.89853 A20 1.87129 0.00001 -0.00018 0.00009 -0.00009 1.87120 A21 1.94736 -0.00003 -0.00006 0.00005 -0.00002 1.94735 A22 1.89182 0.00001 0.00007 -0.00000 0.00007 1.89189 A23 1.87697 0.00000 -0.00002 -0.00005 -0.00008 1.87689 A24 1.89636 -0.00000 -0.00022 0.00009 -0.00013 1.89623 A25 1.94511 0.00002 0.00015 -0.00004 0.00011 1.94522 A26 1.90519 -0.00000 0.00009 -0.00005 0.00004 1.90524 A27 2.14805 0.00001 -0.00019 0.00007 -0.00012 2.14794 A28 2.10608 -0.00001 0.00009 -0.00001 0.00007 2.10616 A29 2.02904 -0.00001 0.00010 -0.00006 0.00004 2.02909 A30 1.92654 0.00001 -0.00011 0.00010 -0.00001 1.92653 A31 1.93089 -0.00000 -0.00009 0.00002 -0.00007 1.93082 A32 1.91970 -0.00001 0.00000 -0.00003 -0.00003 1.91967 A33 1.89927 0.00000 0.00003 -0.00002 0.00002 1.89928 A34 1.89617 0.00000 0.00013 -0.00006 0.00007 1.89624 A35 1.89048 0.00000 0.00005 -0.00002 0.00003 1.89051 A36 1.98167 0.00001 0.00006 -0.00002 0.00004 1.98171 A37 2.10774 0.00002 0.00003 -0.00002 0.00001 2.10775 A38 2.19338 -0.00003 -0.00008 0.00005 -0.00004 2.19335 A39 2.08312 -0.00000 0.00001 -0.00002 -0.00001 2.08311 A40 2.04180 -0.00001 0.00011 -0.00005 0.00006 2.04187 A41 2.15826 0.00001 -0.00013 0.00007 -0.00006 2.15821 A42 2.13460 0.00000 -0.00002 0.00001 -0.00000 2.13459 A43 2.05671 -0.00000 -0.00013 0.00008 -0.00005 2.05666 A44 2.09185 -0.00000 0.00014 -0.00009 0.00005 2.09190 A45 2.00000 -0.00001 0.00009 -0.00010 -0.00001 1.99999 A46 2.07767 -0.00001 0.00025 -0.00012 0.00013 2.07780 A47 2.20551 0.00002 -0.00034 0.00022 -0.00012 2.20539 A48 2.04869 0.00000 0.00004 -0.00002 0.00003 2.04872 A49 2.11024 0.00001 0.00012 -0.00001 0.00011 2.11035 A50 2.12425 -0.00001 -0.00016 0.00003 -0.00013 2.12412 A51 2.06639 0.00000 -0.00004 0.00002 -0.00002 2.06637 A52 2.12107 0.00000 0.00004 -0.00002 0.00003 2.12109 A53 2.09572 -0.00000 -0.00000 -0.00000 -0.00000 2.09572 A54 1.92700 0.00002 -0.00005 0.00003 -0.00002 1.92697 A55 2.14418 -0.00002 0.00015 -0.00012 0.00004 2.14421 A56 2.21199 0.00000 -0.00011 0.00009 -0.00002 2.21197 A57 1.92301 0.00002 -0.00016 0.00013 -0.00004 1.92297 A58 2.10545 -0.00002 0.00008 -0.00018 -0.00010 2.10535 A59 2.25472 0.00000 0.00008 0.00005 0.00013 2.25485 A60 2.06898 0.00000 -0.00012 0.00005 -0.00007 2.06891 A61 2.08483 0.00001 0.00008 -0.00002 0.00006 2.08489 A62 2.12937 -0.00001 0.00004 -0.00003 0.00001 2.12938 A63 2.12539 0.00002 -0.00028 0.00024 -0.00004 2.12535 A64 2.08614 -0.00002 0.00025 -0.00017 0.00007 2.08622 A65 2.07165 -0.00000 0.00003 -0.00007 -0.00004 2.07162 A66 2.00181 0.00003 0.00001 0.00001 0.00002 2.00183 A67 2.12301 -0.00002 -0.00009 0.00001 -0.00008 2.12293 A68 2.15836 -0.00001 0.00009 -0.00003 0.00006 2.15842 A69 2.11000 -0.00000 0.00001 0.00001 0.00003 2.11003 A70 2.10211 0.00001 -0.00006 0.00016 0.00010 2.10221 A71 2.07107 -0.00001 0.00005 -0.00018 -0.00012 2.07095 A72 2.11090 0.00000 -0.00009 0.00009 -0.00000 2.11089 A73 2.07399 -0.00000 0.00008 -0.00004 0.00004 2.07403 A74 2.09830 0.00000 0.00001 -0.00005 -0.00004 2.09826 A75 2.09141 -0.00001 0.00000 -0.00001 -0.00001 2.09140 A76 2.09834 0.00001 0.00003 -0.00001 0.00001 2.09836 A77 2.09343 0.00000 -0.00003 0.00002 -0.00000 2.09343 A78 2.09049 -0.00001 0.00008 -0.00006 0.00002 2.09051 A79 2.09961 0.00000 -0.00010 0.00004 -0.00006 2.09955 A80 2.09309 0.00000 0.00002 0.00002 0.00003 2.09312 A81 2.09192 0.00002 -0.00004 0.00004 -0.00000 2.09192 A82 2.09507 -0.00002 0.00002 -0.00003 -0.00001 2.09506 A83 2.09619 -0.00000 0.00002 -0.00001 0.00001 2.09620 A84 3.14146 0.00001 0.00011 0.00002 0.00013 3.14159 A85 3.14148 -0.00000 -0.00001 0.00009 0.00007 3.14155 D1 0.00689 0.00000 0.00011 0.00004 0.00015 0.00704 D2 3.12026 0.00000 0.00035 0.00001 0.00036 3.12062 D3 -0.00368 -0.00000 0.00004 0.00004 0.00008 -0.00360 D4 3.13896 -0.00000 0.00208 -0.00009 0.00198 3.14094 D5 -2.80378 -0.00001 -0.00100 -0.00023 -0.00123 -2.80501 D6 -0.72446 -0.00001 -0.00107 -0.00025 -0.00132 -0.72578 D7 1.39783 -0.00000 -0.00112 -0.00015 -0.00126 1.39657 D8 3.11426 -0.00000 -0.00121 0.00073 -0.00048 3.11378 D9 -0.00137 0.00000 0.00032 -0.00021 0.00012 -0.00125 D10 -0.98110 0.00000 -0.00017 0.00031 0.00014 -0.98096 D11 1.10633 -0.00000 -0.00044 0.00045 0.00002 1.10634 D12 -3.11920 0.00000 -0.00030 0.00037 0.00006 -3.11914 D13 2.12837 0.00000 -0.00207 0.00147 -0.00060 2.12777 D14 -2.06738 -0.00001 -0.00233 0.00161 -0.00072 -2.06811 D15 -0.00973 -0.00000 -0.00220 0.00152 -0.00067 -0.01040 D16 -0.00361 -0.00000 -0.00044 0.00030 -0.00013 -0.00374 D17 -3.13839 -0.00000 0.00022 -0.00009 0.00012 -3.13827 D18 -3.11576 -0.00000 0.00130 -0.00076 0.00054 -3.11522 D19 0.03264 0.00000 0.00196 -0.00116 0.00080 0.03344 D20 -0.00803 -0.00000 -0.00023 -0.00011 -0.00034 -0.00837 D21 -3.11977 -0.00000 -0.00049 -0.00007 -0.00056 -3.12033 D22 0.00519 0.00000 0.00026 0.00014 0.00041 0.00560 D23 -3.13632 0.00000 -0.00087 0.00010 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-0.00000 0.00110 -0.00039 0.00071 -3.11708 D61 1.06217 -0.00000 0.00120 -0.00046 0.00074 1.06292 D62 -1.02565 -0.00000 0.00120 -0.00043 0.00077 -1.02488 D63 1.93233 -0.00001 -0.00154 -0.00049 -0.00203 1.93030 D64 -1.24112 -0.00001 -0.00126 -0.00053 -0.00179 -1.24291 D65 -2.16728 -0.00001 -0.00141 -0.00052 -0.00193 -2.16921 D66 0.94246 -0.00001 -0.00113 -0.00056 -0.00169 0.94076 D67 -0.10549 -0.00000 -0.00135 -0.00052 -0.00187 -0.10736 D68 3.00425 -0.00000 -0.00107 -0.00056 -0.00163 3.00262 D69 -0.00129 -0.00000 -0.00014 0.00005 -0.00009 -0.00138 D70 3.14125 0.00000 -0.00014 0.00007 -0.00007 3.14118 D71 3.13572 -0.00000 0.00004 -0.00003 0.00001 3.13573 D72 -0.00492 0.00000 0.00004 -0.00002 0.00002 -0.00490 D73 3.14133 -0.00000 0.00013 -0.00006 0.00008 3.14140 D74 0.00806 -0.00000 0.00012 -0.00007 0.00006 0.00812 D75 0.00420 0.00000 -0.00004 0.00002 -0.00002 0.00418 D76 -3.12907 -0.00000 -0.00005 0.00002 -0.00004 -3.12911 D77 -3.13854 0.00000 -0.00003 0.00003 -0.00001 -3.13855 D78 0.00306 0.00000 -0.00006 0.00004 -0.00002 0.00304 D79 0.00212 -0.00000 -0.00003 0.00001 -0.00002 0.00210 D80 -3.13946 -0.00000 -0.00006 0.00002 -0.00003 -3.13949 D81 -0.00080 -0.00000 0.00003 -0.00002 0.00001 -0.00079 D82 -3.14098 -0.00000 -0.00002 0.00001 -0.00001 -3.14099 D83 3.13231 -0.00000 0.00004 -0.00001 0.00003 3.13234 D84 -0.00787 0.00000 -0.00002 0.00002 0.00000 -0.00786 D85 0.00009 -0.00000 -0.00018 -0.00011 -0.00029 -0.00020 D86 3.14052 -0.00000 -0.00244 0.00004 -0.00240 3.13812 D87 3.14159 -0.00000 0.00105 -0.00006 0.00099 -3.14061 D88 -0.00117 -0.00000 -0.00121 0.00008 -0.00113 -0.00229 D89 -3.10642 -0.00000 -0.01799 -0.00002 -0.01802 -3.12444 D90 0.03567 -0.00000 -0.01806 -0.00002 -0.01808 0.01759 D91 0.03527 -0.00000 -0.01927 -0.00007 -0.01934 0.01592 D92 -3.10583 -0.00000 -0.01934 -0.00007 -0.01941 -3.12524 D93 -3.14140 -0.00000 0.00002 -0.00001 0.00000 -3.14140 D94 0.00164 0.00000 0.00002 -0.00001 0.00001 0.00165 D95 0.00018 -0.00000 0.00004 -0.00003 0.00002 0.00020 D96 -3.13996 0.00000 0.00004 -0.00002 0.00003 -3.13994 D97 3.14078 0.00000 -0.00002 0.00002 0.00000 3.14079 D98 -0.00227 0.00000 -0.00002 0.00001 -0.00001 -0.00228 D99 -0.00220 0.00000 0.00004 -0.00001 0.00003 -0.00218 D100 3.13793 -0.00000 0.00004 -0.00002 0.00002 3.13794 D101 -3.13999 -0.00000 -0.00106 -0.00002 -0.00109 -3.14108 D102 0.00410 -0.00000 -0.00250 0.00002 -0.00248 0.00162 D103 0.00110 -0.00000 -0.00100 -0.00003 -0.00102 0.00008 D104 -3.13798 -0.00000 -0.00244 0.00002 -0.00242 -3.14040 D105 3.14036 0.00000 0.00092 -0.00001 0.00091 3.14127 D106 -0.00001 0.00000 0.00063 0.00000 0.00063 0.00062 D107 -0.00075 0.00000 0.00085 -0.00000 0.00085 0.00010 D108 -3.14112 -0.00000 0.00056 0.00001 0.00057 -3.14055 D109 -0.00070 0.00000 0.00046 0.00004 0.00050 -0.00020 D110 -3.14109 0.00000 -0.00022 0.00004 -0.00018 -3.14127 D111 3.13843 0.00000 0.00188 -0.00000 0.00188 3.14031 D112 -0.00196 0.00000 0.00120 0.00000 0.00120 -0.00076 D113 -0.00001 -0.00000 -0.00018 0.00002 -0.00016 -0.00017 D114 -3.14102 -0.00000 -0.00043 0.00003 -0.00041 -3.14143 D115 3.14034 0.00000 0.00012 0.00001 0.00013 3.14047 D116 -0.00067 0.00000 -0.00014 0.00002 -0.00012 -0.00079 D117 -0.00008 0.00000 0.00023 -0.00002 0.00021 0.00013 D118 -3.14142 0.00000 -0.00009 -0.00002 -0.00011 -3.14153 D119 3.14032 0.00000 0.00091 -0.00002 0.00088 3.14120 D120 -0.00102 0.00000 0.00059 -0.00002 0.00057 -0.00046 D121 0.00043 -0.00000 -0.00037 -0.00001 -0.00038 0.00005 D122 -3.14141 -0.00000 -0.00005 -0.00001 -0.00006 -3.14147 D123 3.14145 0.00000 -0.00012 -0.00001 -0.00013 3.14131 D124 -0.00040 0.00000 0.00020 -0.00001 0.00018 -0.00021 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.077428 0.000006 NO RMS Displacement 0.011573 0.000004 NO Predicted change in Energy=-3.761555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751886 -1.720586 2.560167 2 9 0 -3.568178 -1.143113 1.732164 3 9 0 -7.012036 -1.109314 -1.434931 4 8 0 -0.874071 0.289101 -1.260108 5 7 0 -2.128766 2.040449 0.730004 6 7 0 1.549901 -1.017640 0.229057 7 7 0 -1.821794 2.742460 -0.383357 8 7 0 -3.481489 3.762232 0.750991 9 7 0 8.660454 0.934616 -1.667613 10 6 0 -1.561304 -0.210659 -0.139773 11 6 0 -0.887088 -1.563283 0.254950 12 6 0 -1.436903 0.800792 1.024498 13 6 0 -3.038635 -0.457663 -0.476276 14 6 0 -0.806613 -2.515018 -0.941871 15 6 0 0.478276 -1.385180 0.864870 16 6 0 -3.968882 -0.907280 0.462615 17 6 0 -3.520747 -0.241760 -1.769586 18 6 0 2.651944 -0.970267 1.054287 19 6 0 -5.304441 -1.133686 0.172544 20 6 0 -4.852864 -0.454938 -2.112054 21 6 0 -3.119184 2.660172 1.390206 22 6 0 2.404497 -1.321311 2.359244 23 6 0 -5.723595 -0.897869 -1.128555 24 6 0 3.948538 -0.565626 0.491323 25 6 0 -2.663334 3.762675 -0.327249 26 6 0 5.112039 -0.517196 1.275276 27 6 0 4.034933 -0.216188 -0.864991 28 6 0 6.323964 -0.132764 0.726237 29 6 0 5.241928 0.169906 -1.425932 30 6 0 6.396461 0.214036 -0.631617 31 6 0 7.644255 0.611159 -1.202606 32 1 0 -1.527282 -2.012774 1.019949 33 1 0 -0.378707 1.025105 1.180961 34 1 0 -1.857942 0.400788 1.946688 35 1 0 -0.153075 -2.102652 -1.711979 36 1 0 -1.798318 -2.678284 -1.371365 37 1 0 -0.406315 -3.481420 -0.624524 38 1 0 -1.072870 1.244379 -1.316844 39 1 0 -2.817463 0.096301 -2.522162 40 1 0 -5.988927 -1.481308 0.937069 41 1 0 -5.213471 -0.283849 -3.120067 42 1 0 -3.532056 2.284179 2.315978 43 1 0 3.087913 -1.368973 3.194917 44 1 0 -2.677690 4.528805 -1.090460 45 1 0 5.077967 -0.782453 2.326673 46 1 0 3.137652 -0.251849 -1.472211 47 1 0 7.216386 -0.099465 1.341975 48 1 0 5.296644 0.438030 -2.475736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436441 0.000000 3 F 8.752882 4.678867 0.000000 4 O 4.612708 4.273540 6.297677 0.000000 5 N 5.078685 3.634735 6.201151 2.932921 0.000000 6 N 2.562233 5.335710 8.722615 3.130627 4.809932 7 N 5.933544 4.756361 6.548326 2.772335 1.351527 8 N 7.159320 5.003261 6.401170 4.785999 2.189711 9 N 9.352523 12.861372 15.806921 9.565037 11.107597 10 C 3.862694 2.898476 5.674107 1.406129 2.479115 11 C 2.832844 3.089813 6.369990 2.393093 3.841136 12 C 3.675108 2.970167 6.385876 2.407910 1.449880 13 C 5.018267 2.372228 4.139032 2.420203 2.919510 14 C 3.914628 4.081523 6.381723 2.822925 5.029467 15 C 1.749683 4.145430 7.840279 3.024499 4.306947 16 C 5.229420 1.352012 3.591975 3.738576 3.485201 17 C 6.260118 3.616206 3.612997 2.747048 3.659787 18 C 2.537888 6.259337 9.980383 4.401728 5.659042 19 C 6.536382 2.333906 2.345304 4.868778 4.524468 20 C 7.405723 4.111207 2.355574 4.136448 4.661004 21 C 5.961966 3.844933 6.111033 4.205553 1.341958 22 C 1.711991 6.008147 10.154398 5.142192 5.874209 23 C 7.497692 3.590221 1.341139 4.994405 5.001075 24 C 3.979024 7.640301 11.141824 5.201503 6.616814 25 C 7.075808 5.396915 6.623779 4.017139 2.090361 26 C 4.702130 8.714739 12.437404 6.550710 7.698580 27 C 4.977281 8.087751 11.097659 4.950733 6.754822 28 C 6.077215 9.994357 13.545228 7.478987 8.727630 29 C 6.294714 9.450691 12.320557 6.119408 7.904058 30 C 6.766940 10.330699 13.497568 7.298032 8.824358 31 C 8.191474 11.722158 14.758755 8.524606 10.064283 32 H 2.766270 2.329982 6.076611 3.305144 4.107855 33 H 3.274029 3.895859 7.443097 2.597289 2.072919 34 H 3.418740 2.313992 6.346688 3.356191 2.059650 35 H 4.383624 4.944266 6.936052 2.538602 5.199223 36 H 4.783060 3.888579 5.445049 3.109981 5.176040 37 H 3.818929 4.584652 7.065352 3.852219 5.940759 38 H 5.210754 4.606857 6.389641 0.977393 2.436848 39 H 6.470811 4.494331 4.497779 2.325237 3.851051 40 H 6.937598 2.570327 2.609888 5.841548 5.229387 41 H 8.361504 5.195139 2.599213 4.755850 5.453514 42 H 5.869406 3.476848 6.139656 4.881968 2.131652 43 H 2.446132 6.818666 11.113590 6.188196 6.701768 44 H 8.008992 6.397721 7.119944 4.610522 3.131664 45 H 4.432786 8.674061 12.665886 7.031357 7.902856 46 H 4.910106 7.485354 10.185912 4.053583 6.151385 47 H 6.775086 10.841968 14.531999 8.507486 9.606540 48 H 7.118622 9.939392 12.449143 6.291078 8.245073 6 7 8 9 10 6 N 0.000000 7 N 5.087409 0.000000 8 N 6.959488 2.254167 0.000000 9 N 7.613713 10.714250 12.699286 0.000000 10 C 3.235251 2.974575 4.501603 10.398571 0.000000 11 C 2.497461 4.452026 5.944584 10.054418 1.562039 12 C 3.586142 2.429048 3.609053 10.450932 1.547268 13 C 4.676080 3.424927 4.416992 11.841723 1.535172 14 C 3.027601 5.383643 7.030264 10.102081 2.554014 15 C 1.299124 4.887311 6.495272 8.873723 2.559042 16 C 5.524825 4.318131 4.703727 12.939497 2.577709 17 C 5.505273 3.703193 4.731470 12.238297 2.548857 18 C 1.377587 5.988781 7.752905 6.865822 4.444574 19 C 6.855558 5.240455 5.256212 14.236656 3.867894 20 C 6.840529 4.732772 5.278467 13.591842 3.844988 21 C 6.055983 2.198981 1.324536 12.291773 3.606868 22 C 2.315221 6.472838 7.941896 7.774432 4.817283 23 C 7.400081 5.388076 5.502388 14.510323 4.332968 24 C 2.454906 6.708595 8.602505 5.395728 5.557216 25 C 6.396268 1.323698 1.353507 11.748306 4.127590 26 C 3.746178 7.839290 9.614422 4.833177 6.828604 27 C 2.831016 6.579273 8.656549 4.833632 5.643035 28 C 4.880766 8.709276 10.550759 3.511268 7.933063 29 C 4.216672 7.589544 9.682036 3.511340 6.934191 30 C 5.074143 8.601993 10.586557 2.591947 7.984253 31 C 6.468678 9.737541 11.727233 1.163408 9.303080 32 H 3.329393 4.966715 6.102619 10.940753 2.143300 33 H 2.966220 2.734758 4.159807 9.477816 2.161016 34 H 4.071313 3.303612 3.919809 11.134846 2.194353 35 H 2.800892 5.293861 7.179235 9.322300 2.834533 36 H 4.065668 5.510098 6.986967 11.069179 2.768062 37 H 3.259692 6.387365 7.988694 10.138822 3.502408 38 H 3.792817 1.917428 4.051786 9.744567 1.934217 39 H 5.280524 3.545137 4.959185 11.540174 2.710708 40 H 7.586185 6.078548 5.815203 15.073999 4.730538 41 H 7.582762 5.305808 5.861367 14.002860 4.714428 42 H 6.409644 3.228224 2.153225 12.897582 4.017312 43 H 3.359352 7.335745 8.686719 7.746221 5.837557 44 H 7.097655 2.103231 2.150505 11.908183 4.961113 45 H 4.111272 8.208287 9.818412 5.633548 7.105647 46 H 2.449837 5.894709 8.054099 5.652188 4.884391 47 H 5.847280 9.630265 11.388876 3.494606 8.902571 48 H 4.844891 7.769209 9.925609 3.494979 7.273855 11 12 13 14 15 11 C 0.000000 12 C 2.546243 0.000000 13 C 2.527101 2.530134 0.000000 14 C 1.531227 3.906209 3.071060 0.000000 15 C 1.505970 2.910647 3.876548 2.488331 0.000000 16 C 3.157675 3.105502 1.396077 3.815409 4.490814 17 C 3.575098 3.638163 1.397032 3.635840 4.923409 18 C 3.676323 4.456030 5.915071 4.281648 2.221004 19 C 4.438958 4.407481 2.451908 4.835334 5.829442 20 C 4.749581 4.804541 2.442786 4.688860 6.176446 21 C 4.910054 2.533991 3.634714 6.129369 5.438986 22 C 3.914222 4.587071 6.197882 4.757470 2.438761 23 C 5.074314 5.088892 2.797903 5.179453 6.532567 24 C 4.943124 5.581608 7.054679 5.335320 3.585237 25 C 5.644452 3.479096 4.239613 6.575303 6.147461 26 C 6.174536 6.684955 8.336964 6.628535 4.732186 27 C 5.224484 5.877534 7.088355 5.360140 4.124169 28 C 7.366667 7.822502 9.445097 7.700834 5.979953 29 C 6.587424 7.142087 8.358434 6.635359 5.509850 30 C 7.549500 8.027987 9.460250 7.708973 6.310457 31 C 8.923928 9.352185 10.760765 9.014329 7.720821 32 H 1.094127 2.815022 2.634625 2.149500 2.107176 33 H 2.795658 1.092966 3.467024 4.149939 2.577559 34 H 2.768051 1.089822 2.828733 4.236861 3.133357 35 H 2.167604 4.191242 3.543924 1.090974 2.748368 36 H 2.172203 4.239664 2.696428 1.092977 3.443218 37 H 2.164224 4.703055 4.011756 1.093106 2.719379 38 H 3.223045 2.410637 2.732716 3.787422 3.752400 39 H 3.767349 3.870537 2.131066 3.655110 4.952643 40 H 5.147889 5.092795 3.427772 5.608507 6.468321 41 H 5.634295 5.711071 3.427791 5.398431 7.034817 42 H 5.103592 2.873678 3.944344 6.408893 5.626071 43 H 4.947908 5.467408 7.200190 5.796013 3.498512 44 H 6.490756 4.462138 5.037099 7.289613 6.982740 45 H 6.362673 6.829776 8.593092 6.950787 4.863877 46 H 4.571814 5.316781 6.259454 4.578256 3.717347 47 H 8.306063 8.705783 10.421122 8.684432 6.876250 48 H 7.049855 7.597624 8.618409 6.951474 6.140066 16 17 18 19 20 16 C 0.000000 17 C 2.372017 0.000000 18 C 6.647508 6.826938 0.000000 19 C 1.385323 2.783697 8.006762 0.000000 20 C 2.759522 1.391857 8.161704 2.425698 0.000000 21 C 3.782741 4.308915 6.826335 4.544383 4.997538 22 C 6.662475 7.302135 1.373818 8.015272 8.568103 23 C 2.368741 2.386198 8.655616 1.387141 1.386229 24 C 7.924840 7.810686 1.470313 9.275880 9.179026 25 C 4.912924 4.341773 7.249935 5.585660 5.076202 26 C 9.125552 9.158168 2.511211 10.492814 10.525074 27 C 8.142555 7.609681 2.482926 9.441515 8.978035 28 C 10.325311 10.156739 3.780577 11.684530 11.536082 29 C 9.463929 8.779068 3.762911 10.746181 10.137358 30 C 10.483082 9.992683 4.273903 11.805682 11.366025 31 C 11.829774 11.211877 5.702424 13.137894 12.575438 32 H 2.737544 3.859003 4.307427 3.969613 4.826572 33 H 4.139987 4.492560 3.630757 5.471759 5.749136 34 H 2.893023 4.121709 4.797420 4.169000 5.116172 35 H 4.551720 3.848044 4.099104 5.570179 4.996302 36 H 3.348326 3.010314 5.348452 4.130658 3.849953 37 H 4.527687 4.637483 4.298516 5.489883 5.580693 38 H 4.022809 2.899256 4.939752 5.077368 4.219999 39 H 3.352884 1.084095 6.621402 3.867734 2.148234 40 H 2.152951 3.867089 8.656763 1.083448 3.411924 41 H 3.843603 2.165845 8.930910 3.401733 1.084158 42 H 3.716340 4.803367 7.101066 4.406525 5.371663 43 H 7.581358 8.342139 2.220661 8.923100 9.594548 44 H 5.799158 4.891855 7.952655 6.368580 5.532877 45 H 9.237735 9.539893 2.745875 10.609337 10.882599 46 H 7.394320 6.665044 2.671185 8.645912 8.018665 47 H 11.248824 11.179806 4.655663 12.617777 12.558800 48 H 9.812937 8.871704 4.630206 11.039325 10.195203 21 22 23 24 25 21 C 0.000000 22 C 6.877667 0.000000 23 C 5.078068 8.854938 0.000000 24 C 7.820900 2.538553 9.812469 0.000000 25 C 2.091164 7.664664 5.632758 7.944880 0.000000 26 C 8.823940 3.025289 11.105597 1.403802 9.018970 27 C 8.033727 3.778269 9.785859 1.403268 7.809437 28 C 9.869873 4.409261 12.213490 2.425944 9.851691 29 C 9.167348 4.960071 11.021401 2.426877 8.752615 30 C 10.030895 5.219034 12.181093 2.803781 9.734750 31 C 11.259340 6.623917 13.452957 4.232321 10.814097 32 H 4.950523 4.210786 4.844392 5.688435 6.038326 33 H 3.198037 3.826257 6.131845 4.661661 3.871500 34 H 2.646738 4.615648 5.107534 6.063601 4.137842 35 H 6.411384 4.870988 5.729099 4.903083 6.528471 36 H 6.153867 5.781217 4.317017 6.399944 6.582126 37 H 7.009847 4.633530 5.933149 5.358331 7.593380 38 H 3.676954 5.673488 5.123858 5.635612 3.138581 39 H 4.687334 7.287429 3.372850 7.436264 4.275944 40 H 5.058915 8.514561 2.162777 9.989514 6.336989 41 H 5.778915 9.441007 2.145545 9.852104 5.538717 42 H 1.081151 6.945797 5.176203 8.210362 3.150759 43 H 7.617024 1.080592 9.826343 2.948807 8.474451 44 H 3.136942 8.482508 6.223164 8.506596 1.081504 45 H 8.939906 2.727429 11.341325 2.165902 9.361049 46 H 7.471365 4.044912 8.891408 2.147431 7.146942 47 H 10.697754 5.067743 13.197881 3.408774 10.738310 48 H 9.524159 5.902274 11.182361 3.410009 8.889911 26 27 28 29 30 26 C 0.000000 27 C 2.414851 0.000000 28 C 1.384917 2.789019 0.000000 29 C 2.790252 1.385843 2.427806 0.000000 30 C 2.412608 2.411714 1.403315 1.402080 0.000000 31 C 3.718225 3.718291 2.452962 2.452703 1.428540 32 H 6.810472 6.141577 8.078538 7.521212 8.394763 33 H 5.704023 5.020653 6.817128 6.254502 7.060182 34 H 7.062161 6.558367 8.289618 7.863589 8.649722 35 H 6.257699 4.670712 7.195652 5.861093 7.030693 36 H 7.708959 6.351783 8.766474 7.594750 8.721647 37 H 6.545846 5.517631 7.637716 6.773263 7.741718 38 H 6.933637 5.331705 7.796400 6.406486 7.571132 39 H 8.813281 7.056855 9.704136 8.133937 9.406615 40 H 11.147885 10.262832 12.388314 11.594930 12.598920 41 H 11.224511 9.519608 12.162619 10.601480 11.884056 42 H 9.146100 8.580777 10.271807 9.770099 10.561688 43 H 2.916785 4.325346 4.253778 5.325428 5.300450 44 H 9.578033 8.223449 10.298563 9.046154 10.058230 45 H 1.084877 3.405187 2.129789 3.875037 3.388642 46 H 3.393714 1.084021 3.872976 2.146625 3.397570 47 H 2.146444 3.873753 1.084739 3.410623 2.160006 48 H 3.875130 2.148119 3.410839 1.084884 2.158830 31 32 33 34 35 31 C 0.000000 32 H 9.794992 0.000000 33 H 8.379777 3.251748 0.000000 34 H 10.012694 2.606427 1.778833 0.000000 35 H 8.271795 3.059404 4.266483 4.749698 0.000000 36 H 10.000555 2.496947 4.716435 4.526998 1.776005 37 H 9.049589 2.473414 4.854823 4.877488 1.774174 38 H 8.740839 4.034370 2.601725 3.461015 3.493532 39 H 10.557171 4.319643 4.530269 4.580832 3.548345 40 H 13.957803 4.493952 6.149485 4.650447 6.438997 41 H 13.030687 5.806626 6.602057 6.115580 5.558629 42 H 11.835935 4.915549 3.580103 2.546801 6.847352 43 H 6.634711 5.142469 4.669591 5.399223 5.926206 44 H 11.040973 6.969184 4.766612 5.190066 7.122933 45 H 4.580808 6.844744 5.861332 7.046366 6.739246 46 H 4.596405 5.574346 4.586362 6.088577 3.783100 47 H 2.676368 8.956349 7.679584 9.108203 8.224862 48 H 2.676212 8.049362 6.776851 8.411143 6.061174 36 37 38 39 40 36 H 0.000000 37 H 1.772138 0.000000 38 H 3.989553 4.822528 0.000000 39 H 3.171957 4.713253 2.411324 0.000000 40 H 4.931817 6.132257 6.056163 4.951092 0.000000 41 H 4.522670 6.289749 4.767775 2.498571 4.300650 42 H 6.420933 7.187415 4.508456 5.357710 4.702819 43 H 6.814725 5.591081 6.670660 8.348981 9.354118 44 H 7.265971 8.339061 3.662534 4.660086 7.155182 45 H 8.034485 6.787586 7.430750 9.307052 11.175667 46 H 5.501051 4.869128 4.471166 6.056980 9.518963 47 H 9.761014 8.567981 8.808348 10.753976 13.283589 48 H 7.827486 7.163297 6.524104 8.121433 11.945510 41 42 43 44 45 41 H 0.000000 42 H 6.242797 0.000000 43 H 10.486634 7.611967 0.000000 44 H 5.806129 4.167986 9.294645 0.000000 45 H 11.654582 9.139849 2.249037 10.001824 0.000000 46 H 8.512210 8.078788 4.799222 7.537811 4.298591 47 H 13.207769 11.052576 4.699929 11.190637 2.451314 48 H 10.554563 10.213459 6.348233 9.068817 4.959893 46 47 48 46 H 0.000000 47 H 4.957714 0.000000 48 H 2.478758 4.306881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741129 0.0623118 0.0594924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2563798105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000007 -0.000465 0.000150 Rot= 1.000000 -0.000282 -0.000036 0.000073 Ang= -0.03 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3021 274. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3526 232. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977079 A.U. after 9 cycles NFock= 9 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 0.000040545 -0.000006598 0.000069917 2 9 0.000007470 -0.000009843 0.000009704 3 9 0.000019413 0.000003818 -0.000001146 4 8 -0.000026503 0.000013463 0.000031499 5 7 0.000024945 -0.000011178 -0.000065502 6 7 -0.000026708 -0.000013306 -0.000029831 7 7 -0.000006896 -0.000021461 0.000033478 8 7 -0.000053155 0.000038160 0.000039462 9 7 0.000031665 0.000012680 -0.000014165 10 6 -0.000011225 0.000036657 -0.000042398 11 6 0.000008922 -0.000026020 0.000001272 12 6 -0.000004077 -0.000006406 0.000027971 13 6 0.000021078 -0.000011217 0.000088733 14 6 -0.000000685 0.000035938 0.000017577 15 6 -0.000006140 0.000009989 -0.000071186 16 6 0.000018924 0.000023220 -0.000065288 17 6 -0.000018324 -0.000005374 -0.000022249 18 6 0.000042476 0.000008340 0.000013306 19 6 -0.000007330 -0.000005473 -0.000004371 20 6 0.000043628 0.000017841 -0.000011791 21 6 0.000002419 0.000025776 -0.000000819 22 6 -0.000037913 -0.000008609 -0.000025325 23 6 -0.000046661 -0.000014474 0.000028771 24 6 -0.000025837 0.000000852 -0.000012641 25 6 0.000032584 -0.000039640 -0.000003806 26 6 -0.000016447 -0.000012823 0.000016707 27 6 0.000000469 -0.000010869 0.000042509 28 6 0.000044524 0.000014788 -0.000018412 29 6 0.000000879 0.000011018 -0.000035512 30 6 -0.000006905 -0.000004922 0.000020102 31 6 -0.000034871 -0.000011901 0.000017433 32 1 -0.000014706 -0.000001211 -0.000010208 33 1 -0.000001430 -0.000002031 0.000001173 34 1 0.000008302 0.000001617 -0.000001483 35 1 0.000002332 -0.000003817 -0.000009174 36 1 0.000000211 -0.000000423 -0.000002017 37 1 0.000005658 0.000001220 -0.000002856 38 1 0.000006508 -0.000021471 0.000005046 39 1 -0.000008589 0.000003296 -0.000007178 40 1 -0.000000012 0.000000953 -0.000003604 41 1 0.000000433 0.000003073 0.000001659 42 1 0.000006133 -0.000015959 -0.000006166 43 1 -0.000004204 -0.000000077 0.000002510 44 1 -0.000002914 0.000000692 0.000011845 45 1 -0.000003705 -0.000001629 -0.000013720 46 1 -0.000001436 0.000003349 -0.000003759 47 1 -0.000006081 -0.000001138 -0.000007776 48 1 0.000003237 0.000001131 0.000011708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088733 RMS 0.000022948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060198 RMS 0.000011863 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= -2.07D-07 DEPred=-3.76D-07 R= 5.52D-01 Trust test= 5.52D-01 RLast= 3.84D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00034 0.00172 0.00294 0.00359 0.00483 Eigenvalues --- 0.00748 0.00977 0.01285 0.01491 0.01505 Eigenvalues --- 0.01760 0.01788 0.01820 0.02009 0.02050 Eigenvalues --- 0.02063 0.02125 0.02132 0.02156 0.02170 Eigenvalues --- 0.02172 0.02179 0.02188 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02441 0.02481 0.02507 0.02908 0.03559 Eigenvalues --- 0.03813 0.04699 0.04833 0.05019 0.05349 Eigenvalues --- 0.05586 0.05612 0.05680 0.05791 0.06023 Eigenvalues --- 0.06678 0.07956 0.08821 0.09366 0.12620 Eigenvalues --- 0.14572 0.15770 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16052 Eigenvalues --- 0.16070 0.16130 0.16304 0.16539 0.17090 Eigenvalues --- 0.17622 0.18990 0.19321 0.21907 0.22281 Eigenvalues --- 0.22593 0.23141 0.23390 0.23839 0.24006 Eigenvalues --- 0.24213 0.24457 0.24813 0.24973 0.25007 Eigenvalues --- 0.25086 0.25465 0.25821 0.26095 0.26747 Eigenvalues --- 0.27740 0.28121 0.28703 0.29335 0.31458 Eigenvalues --- 0.31792 0.32742 0.34018 0.34134 0.34434 Eigenvalues --- 0.34452 0.34498 0.34620 0.34811 0.35160 Eigenvalues --- 0.35399 0.35403 0.35463 0.35489 0.35509 Eigenvalues --- 0.35599 0.35759 0.35871 0.36172 0.36375 Eigenvalues --- 0.36894 0.40227 0.41153 0.41785 0.42506 Eigenvalues --- 0.42885 0.43055 0.44561 0.45773 0.46384 Eigenvalues --- 0.46660 0.46880 0.47457 0.47521 0.47764 Eigenvalues --- 0.47968 0.48547 0.49192 0.50802 0.52423 Eigenvalues --- 0.52949 0.55069 0.56527 0.57816 0.61290 Eigenvalues --- 0.64177 0.65193 1.27296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.12792377D-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: 1.54584 -1.51496 -0.10761 -1.04270 2.11943 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01805590 RMS(Int)= 0.00015525 Iteration 2 RMS(Cart)= 0.00025926 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00006 0.00061 -0.00020 0.00041 3.30683 R2 3.23519 -0.00003 -0.00006 -0.00001 -0.00006 3.23513 R3 2.55493 0.00001 0.00012 -0.00006 0.00006 2.55500 R4 2.53439 -0.00002 -0.00018 0.00012 -0.00006 2.53433 R5 2.65720 -0.00004 -0.00023 0.00011 -0.00013 2.65707 R6 1.84700 -0.00002 -0.00007 0.00003 -0.00004 1.84697 R7 2.55402 -0.00005 -0.00021 0.00006 -0.00015 2.55386 R8 2.73988 -0.00001 -0.00007 0.00011 0.00003 2.73991 R9 2.53593 0.00002 0.00014 -0.00010 0.00005 2.53598 R10 2.45499 -0.00000 -0.00004 0.00002 -0.00003 2.45496 R11 2.60326 0.00003 0.00007 -0.00003 0.00003 2.60330 R12 2.50143 -0.00000 -0.00004 -0.00000 -0.00005 2.50138 R13 2.50301 0.00000 -0.00002 0.00005 0.00002 2.50303 R14 2.55776 0.00003 0.00017 -0.00005 0.00012 2.55788 R15 2.19852 0.00004 0.00007 -0.00003 0.00004 2.19856 R16 2.95183 -0.00000 0.00021 -0.00014 0.00007 2.95190 R17 2.92391 -0.00001 0.00004 -0.00007 -0.00003 2.92388 R18 2.90105 -0.00003 -0.00007 -0.00009 -0.00016 2.90090 R19 2.89360 -0.00003 -0.00011 -0.00002 -0.00013 2.89347 R20 2.84587 -0.00002 -0.00010 0.00001 -0.00009 2.84578 R21 2.06760 0.00000 -0.00004 0.00004 0.00000 2.06760 R22 2.06541 -0.00000 0.00000 0.00000 0.00001 2.06541 R23 2.05947 -0.00001 -0.00007 0.00005 -0.00002 2.05944 R24 2.63820 -0.00004 -0.00020 0.00003 -0.00016 2.63804 R25 2.64001 0.00003 0.00021 -0.00009 0.00012 2.64012 R26 2.06164 0.00000 0.00004 -0.00002 0.00001 2.06166 R27 2.06543 -0.00000 -0.00004 0.00004 -0.00001 2.06542 R28 2.06567 0.00000 -0.00001 0.00002 0.00001 2.06569 R29 2.61788 0.00001 0.00000 0.00005 0.00006 2.61794 R30 2.63023 -0.00002 -0.00014 0.00005 -0.00009 2.63013 R31 2.04864 0.00000 -0.00001 0.00000 -0.00000 2.04864 R32 2.59614 -0.00001 -0.00008 0.00002 -0.00006 2.59608 R33 2.77849 -0.00002 -0.00010 -0.00006 -0.00016 2.77833 R34 2.62132 -0.00001 0.00001 -0.00006 -0.00006 2.62126 R35 2.04742 -0.00000 0.00000 -0.00001 -0.00001 2.04741 R36 2.61959 0.00003 0.00016 -0.00005 0.00011 2.61970 R37 2.04876 -0.00000 0.00002 -0.00003 -0.00000 2.04876 R38 2.04308 -0.00001 -0.00004 0.00002 -0.00002 2.04306 R39 2.04202 0.00000 0.00006 0.00003 0.00009 2.04211 R40 2.65280 0.00000 0.00001 -0.00007 -0.00006 2.65274 R41 2.65179 -0.00002 -0.00000 -0.00008 -0.00008 2.65171 R42 2.04375 -0.00000 -0.00003 0.00001 -0.00001 2.04373 R43 2.61711 0.00003 0.00011 0.00000 0.00011 2.61723 R44 2.05012 -0.00001 -0.00009 0.00004 -0.00004 2.05008 R45 2.61886 0.00001 -0.00003 0.00006 0.00003 2.61890 R46 2.04850 0.00000 0.00004 0.00002 0.00006 2.04857 R47 2.65188 -0.00002 -0.00001 -0.00005 -0.00006 2.65183 R48 2.04986 -0.00001 -0.00003 0.00001 -0.00003 2.04983 R49 2.64955 0.00000 0.00010 -0.00004 0.00006 2.64960 R50 2.05013 -0.00001 -0.00003 -0.00001 -0.00004 2.05010 R51 2.69955 -0.00000 -0.00007 0.00008 0.00001 2.69956 A1 1.56333 -0.00001 -0.00014 0.00008 -0.00006 1.56326 A2 1.86943 -0.00000 -0.00002 0.00001 -0.00001 1.86943 A3 2.09792 0.00000 0.00010 0.00001 0.00010 2.09802 A4 1.91032 0.00000 -0.00001 -0.00001 -0.00002 1.91030 A5 2.27457 -0.00001 -0.00006 -0.00001 -0.00006 2.27451 A6 1.95674 -0.00001 -0.00005 -0.00001 -0.00005 1.95669 A7 1.79365 -0.00000 -0.00002 0.00004 0.00002 1.79368 A8 1.79197 -0.00005 -0.00023 0.00007 -0.00016 1.79181 A9 1.87355 0.00000 0.00002 -0.00004 -0.00002 1.87353 A10 1.90488 -0.00001 0.00009 -0.00009 0.00000 1.90488 A11 1.93143 0.00000 0.00005 0.00001 0.00006 1.93149 A12 1.91900 0.00000 -0.00016 0.00018 0.00002 1.91902 A13 1.90861 -0.00001 -0.00018 0.00004 -0.00013 1.90848 A14 1.92569 0.00001 0.00016 -0.00010 0.00007 1.92576 A15 1.94271 0.00001 0.00006 -0.00009 -0.00003 1.94268 A16 1.97280 -0.00000 -0.00024 0.00004 -0.00020 1.97260 A17 1.85446 -0.00001 -0.00019 0.00019 -0.00001 1.85446 A18 1.92028 -0.00001 -0.00029 0.00011 -0.00018 1.92010 A19 1.89853 0.00000 0.00020 -0.00014 0.00006 1.89859 A20 1.87120 0.00001 0.00050 -0.00011 0.00038 1.87158 A21 1.94735 -0.00004 -0.00020 0.00003 -0.00017 1.94718 A22 1.89189 0.00001 0.00005 -0.00001 0.00004 1.89193 A23 1.87689 0.00001 0.00008 -0.00003 0.00005 1.87694 A24 1.89623 0.00001 -0.00002 0.00004 0.00003 1.89626 A25 1.94522 0.00001 0.00011 -0.00002 0.00009 1.94531 A26 1.90524 -0.00001 -0.00002 -0.00001 -0.00003 1.90520 A27 2.14794 0.00002 0.00029 -0.00013 0.00016 2.14809 A28 2.10616 -0.00001 -0.00013 0.00007 -0.00007 2.10609 A29 2.02909 -0.00001 -0.00016 0.00007 -0.00009 2.02899 A30 1.92653 0.00001 0.00008 -0.00001 0.00007 1.92661 A31 1.93082 0.00000 0.00009 0.00000 0.00009 1.93092 A32 1.91967 -0.00001 -0.00013 0.00006 -0.00007 1.91960 A33 1.89928 -0.00000 0.00006 -0.00003 0.00003 1.89931 A34 1.89624 -0.00001 -0.00008 -0.00002 -0.00011 1.89613 A35 1.89051 0.00000 -0.00002 -0.00000 -0.00002 1.89048 A36 1.98171 0.00000 -0.00002 -0.00001 -0.00002 1.98168 A37 2.10775 0.00001 0.00033 -0.00003 0.00031 2.10805 A38 2.19335 -0.00001 -0.00033 0.00004 -0.00029 2.19306 A39 2.08311 -0.00001 -0.00006 0.00000 -0.00006 2.08305 A40 2.04187 -0.00001 -0.00012 0.00006 -0.00005 2.04181 A41 2.15821 0.00002 0.00018 -0.00006 0.00012 2.15832 A42 2.13459 0.00000 0.00005 -0.00003 0.00002 2.13461 A43 2.05666 0.00001 0.00006 0.00007 0.00013 2.05679 A44 2.09190 -0.00001 -0.00011 -0.00004 -0.00014 2.09176 A45 1.99999 -0.00000 0.00007 0.00003 0.00010 2.00009 A46 2.07780 0.00001 -0.00007 -0.00004 -0.00011 2.07769 A47 2.20539 -0.00001 0.00000 0.00001 0.00001 2.20541 A48 2.04872 -0.00000 0.00000 -0.00002 -0.00001 2.04870 A49 2.11035 0.00000 0.00007 -0.00007 0.00001 2.11036 A50 2.12412 -0.00000 -0.00008 0.00008 0.00000 2.12412 A51 2.06637 0.00000 0.00007 -0.00002 0.00005 2.06642 A52 2.12109 -0.00000 0.00001 -0.00004 -0.00003 2.12106 A53 2.09572 -0.00000 -0.00008 0.00006 -0.00002 2.09570 A54 1.92697 0.00002 0.00012 -0.00003 0.00009 1.92706 A55 2.14421 -0.00002 -0.00029 0.00009 -0.00020 2.14402 A56 2.21197 0.00000 0.00018 -0.00006 0.00011 2.21209 A57 1.92297 0.00002 0.00014 -0.00009 0.00005 1.92302 A58 2.10535 -0.00002 0.00016 0.00004 0.00020 2.10556 A59 2.25485 -0.00001 -0.00030 0.00004 -0.00025 2.25460 A60 2.06891 0.00001 0.00013 -0.00003 0.00010 2.06901 A61 2.08489 -0.00000 0.00001 -0.00003 -0.00002 2.08487 A62 2.12938 -0.00001 -0.00014 0.00006 -0.00008 2.12930 A63 2.12535 0.00000 -0.00007 0.00003 -0.00003 2.12532 A64 2.08622 0.00000 -0.00014 0.00002 -0.00011 2.08610 A65 2.07162 -0.00000 0.00020 -0.00005 0.00015 2.07176 A66 2.00183 0.00003 0.00014 -0.00007 0.00007 2.00190 A67 2.12293 -0.00001 -0.00006 0.00007 0.00001 2.12294 A68 2.15842 -0.00002 -0.00008 -0.00000 -0.00008 2.15834 A69 2.11003 0.00000 -0.00008 0.00002 -0.00006 2.10996 A70 2.10221 -0.00001 -0.00027 -0.00002 -0.00029 2.10192 A71 2.07095 0.00000 0.00035 -0.00000 0.00035 2.07130 A72 2.11089 0.00001 -0.00007 0.00003 -0.00004 2.11085 A73 2.07403 -0.00000 -0.00006 0.00002 -0.00004 2.07399 A74 2.09826 -0.00001 0.00012 -0.00005 0.00007 2.09834 A75 2.09140 -0.00001 -0.00017 0.00008 -0.00010 2.09131 A76 2.09836 0.00001 0.00012 -0.00003 0.00009 2.09845 A77 2.09343 0.00000 0.00005 -0.00005 0.00001 2.09343 A78 2.09051 -0.00001 -0.00015 0.00005 -0.00010 2.09041 A79 2.09955 0.00001 0.00018 -0.00003 0.00016 2.09970 A80 2.09312 -0.00000 -0.00003 -0.00002 -0.00005 2.09307 A81 2.09192 0.00001 0.00026 -0.00011 0.00015 2.09207 A82 2.09506 -0.00001 -0.00017 0.00008 -0.00009 2.09497 A83 2.09620 -0.00000 -0.00009 0.00003 -0.00006 2.09615 A84 3.14159 -0.00000 0.00004 -0.00005 -0.00000 3.14159 A85 3.14155 -0.00000 -0.00016 0.00009 -0.00006 3.14149 D1 0.00704 0.00000 -0.00001 -0.00014 -0.00015 0.00689 D2 3.12062 0.00000 -0.00044 -0.00002 -0.00045 3.12016 D3 -0.00360 -0.00000 -0.00040 0.00009 -0.00031 -0.00391 D4 3.14094 -0.00000 -0.00361 0.00013 -0.00347 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D41 -3.02748 -0.00000 0.00002 -0.00004 -0.00001 -3.02749 D42 -3.07521 0.00000 -0.00002 -0.00000 -0.00003 -3.07524 D43 1.12323 0.00001 0.00005 -0.00004 0.00001 1.12324 D44 -0.97672 0.00000 0.00001 -0.00004 -0.00002 -0.97675 D45 -0.96860 -0.00001 -0.00024 0.00010 -0.00014 -0.96874 D46 -3.05334 0.00000 -0.00017 0.00007 -0.00010 -3.05344 D47 1.12989 -0.00000 -0.00020 0.00007 -0.00013 1.12975 D48 -3.09946 -0.00000 -0.00015 -0.00001 -0.00016 -3.09962 D49 0.04681 0.00000 0.00034 -0.00003 0.00031 0.04712 D50 1.12340 -0.00000 -0.00010 0.00001 -0.00009 1.12331 D51 -2.01352 0.00000 0.00039 -0.00001 0.00038 -2.01314 D52 -0.98941 -0.00000 0.00011 -0.00018 -0.00007 -0.98949 D53 2.15685 -0.00000 0.00060 -0.00020 0.00040 2.15725 D54 1.12863 0.00000 -0.00081 -0.00013 -0.00094 1.12769 D55 -0.97456 -0.00000 -0.00099 -0.00009 -0.00108 -0.97564 D56 -3.06236 -0.00000 -0.00094 -0.00012 -0.00106 -3.06342 D57 -1.07217 0.00001 -0.00033 -0.00020 -0.00053 -1.07270 D58 3.10783 0.00000 -0.00051 -0.00016 -0.00067 3.10716 D59 1.02003 0.00000 -0.00046 -0.00019 -0.00065 1.01938 D60 -3.11708 -0.00000 -0.00088 -0.00004 -0.00092 -3.11801 D61 1.06292 -0.00001 -0.00107 0.00000 -0.00107 1.06185 D62 -1.02488 -0.00001 -0.00102 -0.00004 -0.00105 -1.02593 D63 1.93030 -0.00001 -0.00091 -0.00012 -0.00103 1.92926 D64 -1.24291 -0.00001 -0.00139 0.00002 -0.00137 -1.24428 D65 -2.16921 -0.00001 -0.00123 -0.00013 -0.00136 -2.17057 D66 0.94076 -0.00001 -0.00171 0.00001 -0.00169 0.93907 D67 -0.10736 -0.00001 -0.00086 -0.00030 -0.00116 -0.10851 D68 3.00262 -0.00001 -0.00133 -0.00016 -0.00149 3.00113 D69 -0.00138 -0.00000 0.00026 -0.00002 0.00024 -0.00114 D70 3.14118 0.00000 0.00043 -0.00006 0.00038 3.14155 D71 3.13573 -0.00001 -0.00021 -0.00000 -0.00021 3.13552 D72 -0.00490 -0.00000 -0.00004 -0.00004 -0.00008 -0.00498 D73 3.14140 -0.00000 -0.00036 0.00003 -0.00033 3.14107 D74 0.00812 -0.00000 -0.00041 0.00010 -0.00032 0.00780 D75 0.00418 0.00000 0.00009 0.00002 0.00011 0.00429 D76 -3.12911 0.00000 0.00004 0.00008 0.00013 -3.12898 D77 -3.13855 0.00000 0.00016 -0.00001 0.00015 -3.13839 D78 0.00304 0.00000 0.00018 -0.00003 0.00015 0.00319 D79 0.00210 -0.00000 -0.00001 0.00003 0.00002 0.00212 D80 -3.13949 -0.00000 0.00001 0.00001 0.00001 -3.13948 D81 -0.00079 -0.00000 -0.00010 0.00002 -0.00009 -0.00087 D82 -3.14099 -0.00000 0.00003 -0.00001 0.00002 -3.14097 D83 3.13234 -0.00000 -0.00005 -0.00005 -0.00010 3.13224 D84 -0.00786 0.00000 0.00008 -0.00008 0.00000 -0.00786 D85 -0.00020 0.00000 0.00073 -0.00002 0.00070 0.00051 D86 3.13812 0.00000 0.00429 -0.00007 0.00422 -3.14085 D87 -3.14061 0.00000 -0.00137 0.00008 -0.00129 3.14129 D88 -0.00229 0.00000 0.00219 0.00004 0.00222 -0.00007 D89 -3.12444 0.00000 0.03183 0.00006 0.03188 -3.09256 D90 0.01759 0.00000 0.03167 0.00009 0.03176 0.04935 D91 0.01592 0.00000 0.03401 -0.00005 0.03396 0.04988 D92 -3.12524 -0.00000 0.03385 -0.00002 0.03383 -3.09140 D93 -3.14140 -0.00000 -0.00011 0.00004 -0.00006 -3.14146 D94 0.00165 0.00000 0.00000 0.00001 0.00001 0.00166 D95 0.00020 -0.00000 -0.00012 0.00007 -0.00006 0.00014 D96 -3.13994 0.00000 -0.00001 0.00003 0.00001 -3.13992 D97 3.14079 0.00000 0.00016 -0.00007 0.00009 3.14088 D98 -0.00228 0.00000 0.00005 -0.00003 0.00002 -0.00226 D99 -0.00218 0.00000 0.00003 -0.00004 -0.00001 -0.00218 D100 3.13794 -0.00000 -0.00008 -0.00000 -0.00008 3.13787 D101 -3.14108 -0.00000 0.00169 0.00003 0.00172 -3.13936 D102 0.00162 -0.00000 0.00414 0.00009 0.00424 0.00586 D103 0.00008 0.00000 0.00185 -0.00001 0.00184 0.00193 D104 -3.14040 0.00000 0.00430 0.00006 0.00436 -3.13605 D105 3.14127 0.00000 -0.00139 -0.00001 -0.00139 3.13988 D106 0.00062 0.00000 -0.00097 0.00002 -0.00095 -0.00033 D107 0.00010 -0.00000 -0.00154 0.00003 -0.00151 -0.00141 D108 -3.14055 -0.00000 -0.00113 0.00005 -0.00107 3.14157 D109 -0.00020 -0.00000 -0.00091 -0.00002 -0.00093 -0.00113 D110 -3.14127 0.00000 0.00031 0.00001 0.00032 -3.14095 D111 3.14031 -0.00000 -0.00332 -0.00009 -0.00340 3.13690 D112 -0.00076 -0.00000 -0.00210 -0.00005 -0.00215 -0.00292 D113 -0.00017 0.00000 0.00029 -0.00002 0.00028 0.00011 D114 -3.14143 -0.00000 0.00068 -0.00001 0.00067 -3.14076 D115 3.14047 0.00000 -0.00012 -0.00004 -0.00017 3.14030 D116 -0.00079 -0.00000 0.00026 -0.00004 0.00023 -0.00057 D117 0.00013 0.00000 -0.00037 0.00003 -0.00034 -0.00021 D118 -3.14153 0.00000 0.00025 0.00003 0.00027 -3.14126 D119 3.14120 -0.00000 -0.00158 -0.00000 -0.00159 3.13962 D120 -0.00046 0.00000 -0.00097 -0.00001 -0.00097 -0.00143 D121 0.00005 -0.00000 0.00067 -0.00001 0.00066 0.00071 D122 -3.14147 -0.00000 0.00006 -0.00001 0.00005 -3.14142 D123 3.14131 0.00000 0.00029 -0.00002 0.00027 3.14158 D124 -0.00021 -0.00000 -0.00033 -0.00002 -0.00034 -0.00055 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.120279 0.000006 NO RMS Displacement 0.018073 0.000004 NO Predicted change in Energy=-6.576482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752316 -1.710141 2.567186 2 9 0 -3.570246 -1.139266 1.733504 3 9 0 -7.009263 -1.116373 -1.438989 4 8 0 -0.872529 0.286393 -1.258557 5 7 0 -2.130567 2.042316 0.725077 6 7 0 1.550012 -1.017769 0.232627 7 7 0 -1.822845 2.741152 -0.389975 8 7 0 -3.482860 3.764617 0.740747 9 7 0 8.657936 0.936027 -1.671172 10 6 0 -1.561114 -0.210724 -0.137961 11 6 0 -0.886984 -1.562163 0.261096 12 6 0 -1.438652 0.803703 1.023900 13 6 0 -3.037793 -0.459248 -0.475821 14 6 0 -0.806165 -2.517468 -0.932769 15 6 0 0.478364 -1.381931 0.870313 16 6 0 -3.969185 -0.906971 0.462711 17 6 0 -3.518082 -0.247256 -1.770522 18 6 0 2.652422 -0.968144 1.057264 19 6 0 -5.304174 -1.135128 0.171240 20 6 0 -4.849479 -0.462257 -2.114449 21 6 0 -3.121100 2.664201 1.383122 22 6 0 2.405092 -1.312901 2.363885 23 6 0 -5.721508 -0.903148 -1.131101 24 6 0 3.948744 -0.565568 0.492416 25 6 0 -2.664123 3.761727 -0.337130 26 6 0 5.119805 -0.551193 1.266356 27 6 0 4.027033 -0.183499 -0.855519 28 6 0 6.331076 -0.166137 0.716161 29 6 0 5.233292 0.203204 -1.417665 30 6 0 6.395203 0.214570 -0.632972 31 6 0 7.642300 0.612144 -1.205183 32 1 0 -1.527375 -2.009296 1.027312 33 1 0 -0.380752 1.028794 1.181267 34 1 0 -1.860821 0.405991 1.946551 35 1 0 -0.153168 -2.107050 -1.704386 36 1 0 -1.797853 -2.682955 -1.361445 37 1 0 -0.404931 -3.482534 -0.612528 38 1 0 -1.071828 1.241371 -1.318182 39 1 0 -2.813966 0.089165 -2.523050 40 1 0 -5.989565 -1.481165 0.935664 41 1 0 -5.208602 -0.294215 -3.123502 42 1 0 -3.534552 2.290608 2.309595 43 1 0 3.088332 -1.354213 3.200099 44 1 0 -2.677899 4.525731 -1.102469 45 1 0 5.092365 -0.846102 2.309995 46 1 0 3.123951 -0.193862 -1.455112 47 1 0 7.229533 -0.159573 1.323909 48 1 0 5.281801 0.497356 -2.460763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439084 0.000000 3 F 8.754662 4.678896 0.000000 4 O 4.611136 4.273477 6.297603 0.000000 5 N 5.077924 3.634841 6.201787 2.932700 0.000000 6 N 2.562393 5.337081 8.721538 3.129405 4.811787 7 N 5.932138 4.756071 6.548271 2.771890 1.351445 8 N 7.158601 5.004125 6.403970 4.786344 2.189808 9 N 9.352257 12.861846 15.802765 9.561488 11.106651 10 C 3.862386 2.898479 5.674081 1.406062 2.478972 11 C 2.833241 3.089777 6.369562 2.393055 3.841100 12 C 3.674436 2.970246 6.386253 2.407845 1.449898 13 C 5.018919 2.372139 4.139091 2.420129 2.919424 14 C 3.915396 4.080269 6.379478 2.823504 5.029326 15 C 1.749899 4.146713 7.840150 3.023294 4.307329 16 C 5.231298 1.352046 3.591989 3.738470 3.485347 17 C 6.260355 3.616158 3.612980 2.746969 3.659966 18 C 2.537878 6.261644 9.980051 4.400247 5.661291 19 C 6.538522 2.333921 2.345318 4.868728 4.524894 20 C 7.406418 4.111145 2.355585 4.136321 4.661360 21 C 5.961563 3.845889 6.113498 4.205771 1.341983 22 C 1.711957 6.011006 10.155321 5.140295 5.874979 23 C 7.499265 3.590215 1.341108 4.994382 5.001601 24 C 3.978927 7.642293 11.140540 5.199656 6.619155 25 C 7.074492 5.397065 6.624968 4.017061 2.090296 26 C 4.702156 8.722445 12.439960 6.556280 7.719273 27 C 4.976877 8.083017 11.091011 4.938517 6.735620 28 C 6.077236 10.000907 13.546669 7.483062 8.745099 29 C 6.294367 9.446394 12.313484 6.108460 7.886704 30 C 6.766660 10.331663 13.494472 7.294960 8.824609 31 C 8.191194 11.722820 14.755024 8.521226 10.063808 32 H 2.767255 2.330017 6.077092 3.305179 4.107402 33 H 3.272060 3.895937 7.443429 2.597257 2.072967 34 H 3.419311 2.314162 6.347120 3.356149 2.059690 35 H 4.384491 4.942885 6.932382 2.538664 5.199004 36 H 4.783708 3.886265 5.442333 3.111887 5.176144 37 H 3.819840 4.584101 7.063919 3.852378 5.940621 38 H 5.209126 4.606768 6.389577 0.977373 2.436667 39 H 6.470422 4.494357 4.497669 2.325299 3.851254 40 H 6.940264 2.570321 2.609948 5.841483 5.229831 41 H 8.361896 5.195076 2.599213 4.755697 5.453919 42 H 5.869377 3.478102 6.142721 4.882105 2.131554 43 H 2.446270 6.821567 11.114816 6.185437 6.700676 44 H 8.007424 6.397751 7.120906 4.610391 3.131588 45 H 4.432689 8.686720 12.671910 7.042518 7.938871 46 H 4.909443 7.474847 10.175132 4.030029 6.112583 47 H 6.775273 10.851856 14.535899 8.515364 9.634230 48 H 7.118254 9.931220 12.438585 6.274200 8.214602 6 7 8 9 10 6 N 0.000000 7 N 5.088545 0.000000 8 N 6.961265 2.254254 0.000000 9 N 7.613432 10.711989 12.697134 0.000000 10 C 3.235393 2.974153 4.502063 10.396863 0.000000 11 C 2.497224 4.451768 5.945016 10.053861 1.562077 12 C 3.588313 2.429064 3.609151 10.450933 1.547250 13 C 4.675661 3.424328 4.418049 11.839161 1.535088 14 C 3.026354 5.383432 7.030643 10.101538 2.553964 15 C 1.299110 4.887096 6.495771 8.873414 2.558870 16 C 5.525103 4.317713 4.705055 12.938095 2.577668 17 C 5.503806 3.702745 4.733163 12.233783 2.548787 18 C 1.377605 5.990108 7.755057 6.865597 4.444788 19 C 6.855466 5.240243 5.258233 14.234629 3.867896 20 C 6.838921 4.732457 5.280744 13.586830 3.844882 21 C 6.058039 2.198922 1.324549 12.290687 3.607277 22 C 2.315280 6.472599 7.942527 7.774151 4.817138 23 C 7.399183 5.387927 5.504852 14.506642 4.332973 24 C 2.454769 6.710011 8.604703 5.395590 5.557142 25 C 6.397432 1.323674 1.353573 11.745350 4.127549 26 C 3.745625 7.860239 9.638896 4.833143 6.835401 27 C 2.831201 6.556782 8.633318 4.833621 5.634094 28 C 4.880333 8.727101 10.571886 3.511183 7.938399 29 C 4.216727 7.568778 9.659902 3.511337 6.926249 30 C 5.073834 8.601104 10.586126 2.591972 7.983038 31 C 6.468376 9.735822 11.725781 1.163427 9.301555 32 H 3.329409 4.966161 6.102795 10.940627 2.143329 33 H 2.969207 2.735069 4.159550 9.478549 2.161024 34 H 4.074115 3.303599 3.919865 11.136117 2.194391 35 H 2.799889 5.293445 7.179276 9.321855 2.834088 36 H 4.064740 5.510473 6.987821 11.068716 2.768553 37 H 3.257477 6.387040 7.989130 10.138046 3.502387 38 H 3.792462 1.917013 4.052041 9.740951 1.934141 39 H 5.278576 3.544766 4.960720 11.534617 2.710760 40 H 7.586450 6.078390 5.817198 15.072747 4.730525 41 H 7.580633 5.305560 5.863849 13.996558 4.714296 42 H 6.411860 3.228097 2.153290 12.897215 4.017668 43 H 3.359392 7.333506 8.685125 7.745642 5.836743 44 H 7.098458 2.103209 2.150512 11.904224 4.960997 45 H 4.110132 8.244899 9.861833 5.633735 7.117933 46 H 2.450422 5.849753 8.008826 5.652284 4.866724 47 H 5.846738 9.659045 11.423428 3.494451 8.911518 48 H 4.845224 7.732967 9.886554 3.494878 7.261010 11 12 13 14 15 11 C 0.000000 12 C 2.546278 0.000000 13 C 2.526944 2.530111 0.000000 14 C 1.531161 3.906248 3.070055 0.000000 15 C 1.505923 2.911278 3.876440 2.488085 0.000000 16 C 3.157513 3.105630 1.395990 3.813891 4.491372 17 C 3.574791 3.638316 1.397093 3.634582 4.922711 18 C 3.676158 4.458413 5.915055 4.280475 2.220968 19 C 4.438693 4.407761 2.451934 4.833403 5.829868 20 C 4.749144 4.804751 2.442809 4.687071 6.175801 21 C 4.910435 2.533994 3.635731 6.129597 5.439697 22 C 3.914284 4.588021 6.198198 4.757214 2.438812 23 C 5.073967 5.089227 2.797993 5.177447 6.532481 24 C 4.942770 5.584032 7.054112 5.333875 3.585079 25 C 5.644457 3.479092 4.239751 6.575338 6.147386 26 C 6.173663 6.701334 8.342065 6.619631 4.731802 27 C 5.224471 5.863488 7.080394 5.367791 4.124050 28 C 7.365892 7.836068 9.448939 7.693369 5.979645 29 C 6.587301 7.129984 8.350854 6.641703 5.509704 30 C 7.548933 8.028797 9.458338 7.708023 6.310124 31 C 8.923356 9.352497 10.758450 9.013615 7.720493 32 H 1.094128 2.814400 2.635037 2.149489 2.107422 33 H 2.795719 1.092969 3.466998 4.150433 2.578055 34 H 2.768167 1.089810 2.828743 4.236673 3.134763 35 H 2.167604 4.191480 3.541990 1.090981 2.748401 36 H 2.172210 4.239774 2.695674 1.092974 3.443047 37 H 2.164121 4.703011 4.011348 1.093114 2.718743 38 H 3.223055 2.410697 2.732526 3.787873 3.751575 39 H 3.767175 3.870776 2.131198 3.654420 4.951613 40 H 5.147615 5.093056 3.427763 5.606479 6.469021 41 H 5.633788 5.711295 3.427807 5.396629 7.033865 42 H 5.103901 2.873447 3.945506 6.408948 5.626951 43 H 4.948144 5.466812 7.200192 5.796626 3.498658 44 H 6.490696 4.462137 5.037085 7.289638 6.982431 45 H 6.361080 6.857848 8.602900 6.935534 4.863003 46 H 4.572222 5.287531 6.244721 4.595411 3.717290 47 H 8.305099 8.726702 10.428174 8.673218 6.875914 48 H 7.050109 7.576359 8.606436 6.963279 6.140097 16 17 18 19 20 16 C 0.000000 17 C 2.371929 0.000000 18 C 6.648528 6.825773 0.000000 19 C 1.385354 2.783681 8.007518 0.000000 20 C 2.759428 1.391807 8.160527 2.425670 0.000000 21 C 3.784134 4.310411 6.828886 4.546357 4.999503 22 C 6.664132 7.301569 1.373786 8.016987 8.567839 23 C 2.368732 2.386240 8.655396 1.387111 1.386287 24 C 7.925342 7.808694 1.470228 9.275992 9.176881 25 C 4.913214 4.342327 7.251322 5.586367 5.077075 26 C 9.131384 9.161228 2.511084 10.497599 10.527315 27 C 8.136378 7.600662 2.482732 9.435637 8.969675 28 C 10.329978 10.158547 3.780484 11.688238 11.537107 29 C 9.458006 8.770061 3.762741 10.740294 10.128702 30 C 10.482315 9.989020 4.273654 11.804400 11.362030 31 C 11.828617 11.207690 5.702180 13.136160 12.570825 32 H 2.737943 3.859478 4.307622 3.970042 4.827045 33 H 4.140092 4.492683 3.633633 5.472001 5.749304 34 H 2.893242 4.121878 4.800879 4.169347 5.116410 35 H 4.549559 3.845239 4.098189 5.567357 4.992878 36 H 3.346095 3.009845 5.347493 4.127854 3.848498 37 H 4.526983 4.636775 4.296251 5.488824 5.579591 38 H 4.022640 2.899100 4.939103 5.077290 4.219839 39 H 3.352848 1.084093 6.619513 3.867716 2.148100 40 H 2.152979 3.867066 8.658056 1.083442 3.411914 41 H 3.843507 2.165783 8.929092 3.401704 1.084156 42 H 3.718117 4.805037 7.103975 4.409057 5.373962 43 H 7.582999 8.341291 2.220543 8.925029 9.594209 44 H 5.799263 4.892198 7.953580 6.369064 5.533524 45 H 9.248127 9.547200 2.745459 10.618183 10.888677 46 H 7.382354 6.649732 2.670933 8.635062 8.005145 47 H 11.256623 11.184562 4.655623 12.624347 12.562501 48 H 9.803039 8.858263 4.630101 11.029746 10.182515 21 22 23 24 25 21 C 0.000000 22 C 6.878811 0.000000 23 C 5.080297 8.855759 0.000000 24 C 7.823520 2.538457 9.811399 0.000000 25 C 2.091090 7.664481 5.633743 7.946297 0.000000 26 C 8.846746 3.025630 11.108814 1.403771 9.042233 27 C 8.013533 3.777671 9.778952 1.403223 7.784927 28 C 9.889352 4.409468 12.215578 2.425925 9.871734 29 C 9.148594 4.959578 11.014253 2.426826 8.729249 30 C 10.031219 5.218746 12.178346 2.803619 9.733510 31 C 11.258821 6.623624 13.449646 4.232164 10.811834 32 H 4.950569 4.211377 4.844901 5.688440 6.038096 33 H 3.197626 3.826623 6.132139 4.664873 3.871464 34 H 2.646747 4.618091 5.107906 6.067081 4.137808 35 H 6.411409 4.870954 5.725771 4.901815 6.528157 36 H 6.154324 5.780993 4.314608 6.398711 6.582824 37 H 7.010174 4.632772 5.931960 5.355752 7.593359 38 H 3.677092 5.671939 5.123816 5.634663 3.138481 39 H 4.688637 7.286047 3.372834 7.433435 4.276495 40 H 5.060867 8.516948 2.162747 9.990234 6.337704 41 H 5.780964 9.440205 2.145584 9.849136 5.539757 42 H 1.081142 6.947488 5.178923 8.213380 3.150713 43 H 7.616175 1.080638 9.827312 2.948528 8.472046 44 H 3.136858 8.481864 6.223914 8.507489 1.081497 45 H 8.980107 2.728047 11.348315 2.165677 9.402258 46 H 7.431336 4.043976 8.879765 2.147397 7.099180 47 H 10.729064 5.068229 13.202630 3.408781 10.771261 48 H 9.491017 5.901670 11.171491 3.410002 8.848934 26 27 28 29 30 26 C 0.000000 27 C 2.414891 0.000000 28 C 1.384976 2.789102 0.000000 29 C 2.790334 1.385860 2.427912 0.000000 30 C 2.412567 2.411683 1.403285 1.402109 0.000000 31 C 3.718177 3.718262 2.452874 2.452693 1.428545 32 H 6.809421 6.142478 8.077704 7.521947 8.394604 33 H 5.723611 5.004669 6.833214 6.241276 7.061727 34 H 7.078700 6.547206 8.303515 7.854012 8.651735 35 H 6.249019 4.679177 7.188296 5.868000 7.029865 36 H 7.700892 6.358658 8.759583 7.600662 8.720808 37 H 6.530366 5.530369 7.624808 6.783986 7.740208 38 H 6.944741 5.314385 7.805293 6.390791 7.568380 39 H 8.815575 7.046578 9.705125 8.123622 9.401963 40 H 11.153130 10.257900 12.392565 11.589986 12.598358 41 H 11.225545 9.510676 12.162383 10.591999 11.878968 42 H 9.168537 8.562518 10.291027 9.753195 10.562608 43 H 2.917377 4.324323 4.254041 5.324486 5.299897 44 H 9.601597 8.197191 10.319043 9.020561 10.056227 45 H 1.084853 3.405062 2.130039 3.875094 3.388727 46 H 3.393745 1.084055 3.873092 2.146714 3.397620 47 H 2.146539 3.873820 1.084724 3.410691 2.159971 48 H 3.875192 2.148212 3.410871 1.084865 2.158808 31 32 33 34 35 31 C 0.000000 32 H 9.794842 0.000000 33 H 8.380818 3.250914 0.000000 34 H 10.014252 2.605724 1.778805 0.000000 35 H 8.271188 3.059440 4.267588 4.749820 0.000000 36 H 9.999929 2.496624 4.717058 4.526410 1.776025 37 H 9.048512 2.473739 4.854932 4.877410 1.774118 38 H 8.737547 4.034315 2.601926 3.461047 3.493567 39 H 10.551956 4.320176 4.530496 4.581069 3.545901 40 H 13.956824 4.494270 6.149716 4.650783 6.436236 41 H 13.024866 5.807080 6.602236 6.115829 5.554969 42 H 11.836087 4.915504 3.579351 2.546558 6.847277 43 H 6.634131 5.143432 4.667864 5.400354 5.926893 44 H 11.037809 6.968949 4.766644 5.190028 7.122525 45 H 4.580953 6.842460 5.894427 7.074363 6.724645 46 H 4.596476 5.576116 4.552837 6.064576 3.802885 47 H 2.676235 8.955048 7.703830 9.129188 8.213860 48 H 2.676120 8.050767 6.753615 8.393438 6.074036 36 37 38 39 40 36 H 0.000000 37 H 1.772127 0.000000 38 H 3.991155 4.822652 0.000000 39 H 3.172769 4.712810 2.411292 0.000000 40 H 4.928637 6.131110 6.056085 4.951067 0.000000 41 H 4.521519 6.288531 4.767610 2.498360 4.300648 42 H 6.420981 7.187663 4.508512 5.359110 4.705428 43 H 6.815280 5.591848 6.667747 8.347149 9.356923 44 H 7.266822 8.338989 3.662379 4.660438 7.155691 45 H 8.020511 6.761078 7.451072 9.313598 11.184868 46 H 5.516205 4.896767 4.436575 6.039822 9.509424 47 H 9.750501 8.548503 8.823597 10.757919 13.290669 48 H 7.838646 7.182926 6.498280 8.106290 11.937083 41 42 43 44 45 41 H 0.000000 42 H 6.245182 0.000000 43 H 10.485735 7.611854 0.000000 44 H 5.806971 4.167950 9.291677 0.000000 45 H 11.659218 9.179469 2.250913 10.043828 0.000000 46 H 8.498531 8.042467 4.797778 7.487347 4.298383 47 H 13.210026 11.083343 4.700723 11.224820 2.451769 48 H 10.541079 10.183327 6.347045 9.023834 4.959929 46 47 48 46 H 0.000000 47 H 4.957815 0.000000 48 H 2.478998 4.306850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739937 0.0623347 0.0594900 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3282399618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000078 0.000847 -0.000432 Rot= 1.000000 0.000632 0.000063 -0.000092 Ang= 0.07 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3135 1667. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3453 3149. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977030 A.U. after 9 cycles NFock= 9 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 -0.000006890 -0.000007630 -0.000007601 2 9 -0.000002065 -0.000000655 0.000004117 3 9 0.000000320 0.000002271 0.000000825 4 8 -0.000001648 -0.000001089 -0.000002800 5 7 0.000000563 -0.000000319 0.000020465 6 7 0.000002014 -0.000011424 0.000022417 7 7 0.000004053 0.000007126 -0.000000001 8 7 0.000008047 -0.000023626 -0.000005720 9 7 -0.000010191 0.000000121 0.000005043 10 6 0.000003436 -0.000003912 0.000005645 11 6 0.000000733 0.000002024 -0.000003931 12 6 -0.000006006 -0.000000779 -0.000007425 13 6 -0.000007441 0.000000666 -0.000012704 14 6 -0.000000105 -0.000007086 -0.000009819 15 6 0.000007254 0.000011096 0.000000038 16 6 -0.000001950 -0.000003832 0.000003554 17 6 -0.000001329 0.000004980 -0.000000137 18 6 0.000002123 0.000000543 -0.000004525 19 6 0.000000090 0.000000870 -0.000000560 20 6 -0.000004290 -0.000000047 0.000004423 21 6 -0.000002593 -0.000000909 0.000009854 22 6 -0.000002376 -0.000006075 -0.000001151 23 6 0.000002444 0.000002690 -0.000004762 24 6 -0.000000217 -0.000004676 -0.000002908 25 6 -0.000001946 0.000014490 0.000007352 26 6 0.000011861 0.000007215 -0.000011806 27 6 0.000003530 0.000009456 -0.000019611 28 6 -0.000018027 -0.000012028 0.000009681 29 6 -0.000001900 -0.000002688 0.000014446 30 6 0.000003713 0.000006746 -0.000009824 31 6 0.000010090 0.000005212 -0.000007645 32 1 0.000003847 -0.000003647 -0.000001256 33 1 0.000001012 0.000000134 -0.000000467 34 1 0.000000553 -0.000001513 0.000003723 35 1 -0.000000457 0.000003662 -0.000001085 36 1 0.000001673 0.000001284 -0.000001985 37 1 -0.000000246 0.000000620 -0.000006255 38 1 0.000000675 0.000003703 0.000000781 39 1 0.000002327 0.000003802 0.000004101 40 1 0.000000885 -0.000002013 0.000000925 41 1 -0.000002029 0.000004119 0.000000401 42 1 -0.000000260 0.000000919 0.000007374 43 1 -0.000015026 -0.000010379 -0.000006078 44 1 -0.000000720 0.000001806 0.000005589 45 1 0.000022330 0.000007052 0.000000887 46 1 -0.000004917 -0.000000718 0.000001449 47 1 0.000000792 -0.000002125 0.000001259 48 1 -0.000001735 0.000004562 -0.000004294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023626 RMS 0.000006793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053673 RMS 0.000007622 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= 4.98D-07 DEPred=-6.58D-07 R=-7.58D-01 Trust test=-7.58D-01 RLast= 6.70D-02 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00014 0.00153 0.00303 0.00355 0.00471 Eigenvalues --- 0.00727 0.00985 0.01286 0.01487 0.01534 Eigenvalues --- 0.01777 0.01792 0.01806 0.02015 0.02050 Eigenvalues --- 0.02063 0.02126 0.02132 0.02157 0.02171 Eigenvalues --- 0.02172 0.02178 0.02191 0.02204 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02280 Eigenvalues --- 0.02475 0.02491 0.02507 0.02902 0.03700 Eigenvalues --- 0.03821 0.04779 0.04825 0.04965 0.05376 Eigenvalues --- 0.05603 0.05611 0.05682 0.05860 0.06069 Eigenvalues --- 0.06710 0.07917 0.08828 0.09390 0.12750 Eigenvalues --- 0.14703 0.15881 0.15988 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16007 0.16026 Eigenvalues --- 0.16076 0.16129 0.16472 0.16560 0.17158 Eigenvalues --- 0.17726 0.18682 0.19600 0.21983 0.22230 Eigenvalues --- 0.22624 0.23154 0.23627 0.23759 0.24059 Eigenvalues --- 0.24259 0.24429 0.24824 0.24993 0.25009 Eigenvalues --- 0.25080 0.25466 0.25852 0.26175 0.26714 Eigenvalues --- 0.27716 0.28426 0.29278 0.31189 0.31610 Eigenvalues --- 0.32431 0.32559 0.33597 0.34136 0.34438 Eigenvalues --- 0.34482 0.34500 0.34662 0.34817 0.35185 Eigenvalues --- 0.35399 0.35401 0.35466 0.35490 0.35500 Eigenvalues --- 0.35585 0.35715 0.35872 0.36236 0.36548 Eigenvalues --- 0.36902 0.40446 0.41414 0.41927 0.42551 Eigenvalues --- 0.42835 0.43085 0.44864 0.45646 0.46381 Eigenvalues --- 0.46752 0.46866 0.47512 0.47532 0.47718 Eigenvalues --- 0.48116 0.48480 0.49600 0.51878 0.52484 Eigenvalues --- 0.52842 0.54713 0.56065 0.57476 0.61293 Eigenvalues --- 0.64096 0.66883 1.26582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.53077526D-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=T Rises=F RFO-DIIS coefs: 0.58606 0.79678 -0.29317 0.02522 -0.11489 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01242370 RMS(Int)= 0.00007373 Iteration 2 RMS(Cart)= 0.00012244 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30683 -0.00001 -0.00028 0.00013 -0.00014 3.30669 R2 3.23513 0.00001 0.00007 -0.00004 0.00003 3.23516 R3 2.55500 0.00000 -0.00004 0.00004 -0.00001 2.55499 R4 2.53433 -0.00000 -0.00001 -0.00002 -0.00003 2.53430 R5 2.65707 0.00000 0.00009 -0.00007 0.00002 2.65709 R6 1.84697 0.00000 0.00002 -0.00002 -0.00000 1.84696 R7 2.55386 0.00001 0.00009 -0.00004 0.00005 2.55391 R8 2.73991 -0.00000 -0.00007 -0.00001 -0.00008 2.73983 R9 2.53598 -0.00000 0.00000 0.00002 0.00002 2.53600 R10 2.45496 -0.00002 0.00004 -0.00004 0.00000 2.45497 R11 2.60330 -0.00001 -0.00004 0.00004 -0.00001 2.60329 R12 2.50138 -0.00000 0.00004 -0.00001 0.00003 2.50142 R13 2.50303 -0.00001 -0.00004 -0.00001 -0.00004 2.50299 R14 2.55788 -0.00001 -0.00008 0.00003 -0.00005 2.55783 R15 2.19856 -0.00001 -0.00001 0.00001 -0.00001 2.19855 R16 2.95190 0.00001 0.00002 0.00002 0.00003 2.95193 R17 2.92388 0.00001 0.00004 -0.00001 0.00003 2.92391 R18 2.90090 0.00001 0.00010 -0.00004 0.00006 2.90096 R19 2.89347 0.00001 0.00007 -0.00003 0.00004 2.89352 R20 2.84578 0.00000 0.00006 -0.00003 0.00004 2.84582 R21 2.06760 -0.00000 -0.00001 0.00001 -0.00000 2.06760 R22 2.06541 0.00000 -0.00001 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63804 0.00001 0.00013 -0.00006 0.00007 2.63811 R25 2.64012 -0.00000 -0.00008 0.00004 -0.00004 2.64008 R26 2.06166 -0.00000 -0.00001 0.00000 -0.00001 2.06165 R27 2.06542 -0.00000 -0.00001 0.00000 -0.00001 2.06541 R28 2.06569 -0.00000 -0.00002 0.00001 -0.00001 2.06567 R29 2.61794 -0.00000 -0.00008 0.00002 -0.00006 2.61788 R30 2.63013 0.00000 0.00007 -0.00003 0.00003 2.63017 R31 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59608 0.00001 0.00004 -0.00001 0.00003 2.59611 R33 2.77833 0.00002 0.00014 -0.00002 0.00011 2.77844 R34 2.62126 0.00000 0.00009 -0.00003 0.00006 2.62132 R35 2.04741 0.00000 0.00001 -0.00000 0.00001 2.04742 R36 2.61970 -0.00000 -0.00008 0.00004 -0.00004 2.61966 R37 2.04876 0.00000 0.00001 -0.00000 0.00001 2.04877 R38 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R39 2.04211 -0.00001 -0.00005 -0.00001 -0.00006 2.04205 R40 2.65274 0.00002 0.00005 0.00001 0.00006 2.65280 R41 2.65171 0.00001 0.00007 -0.00002 0.00006 2.65177 R42 2.04373 0.00000 0.00001 -0.00000 0.00000 2.04373 R43 2.61723 -0.00002 -0.00008 0.00002 -0.00006 2.61717 R44 2.05008 -0.00000 0.00001 -0.00001 0.00001 2.05008 R45 2.61890 -0.00001 -0.00003 0.00001 -0.00003 2.61887 R46 2.04857 0.00000 -0.00006 0.00001 -0.00005 2.04852 R47 2.65183 0.00001 0.00006 -0.00002 0.00004 2.65186 R48 2.04983 0.00000 0.00002 -0.00001 0.00001 2.04984 R49 2.64960 -0.00000 -0.00003 -0.00000 -0.00003 2.64957 R50 2.05010 0.00000 0.00003 -0.00001 0.00002 2.05011 R51 2.69956 0.00000 -0.00003 0.00001 -0.00003 2.69953 A1 1.56326 -0.00000 0.00004 -0.00004 0.00000 1.56326 A2 1.86943 0.00000 -0.00008 0.00006 -0.00002 1.86941 A3 2.09802 -0.00000 -0.00002 -0.00000 -0.00003 2.09799 A4 1.91030 -0.00000 0.00001 -0.00000 0.00001 1.91031 A5 2.27451 0.00000 -0.00001 0.00001 0.00000 2.27452 A6 1.95669 0.00002 0.00001 0.00003 0.00004 1.95673 A7 1.79368 0.00000 -0.00003 -0.00000 -0.00003 1.79364 A8 1.79181 0.00002 0.00009 -0.00004 0.00004 1.79185 A9 1.87353 -0.00001 -0.00002 0.00001 -0.00001 1.87352 A10 1.90488 0.00000 -0.00008 0.00003 -0.00005 1.90483 A11 1.93149 -0.00000 0.00000 -0.00001 -0.00001 1.93148 A12 1.91902 -0.00000 0.00000 -0.00001 -0.00001 1.91902 A13 1.90848 0.00001 0.00007 -0.00002 0.00005 1.90853 A14 1.92576 -0.00000 0.00002 0.00000 0.00002 1.92578 A15 1.94268 0.00000 0.00004 -0.00001 0.00003 1.94270 A16 1.97260 -0.00001 0.00008 -0.00003 0.00004 1.97264 A17 1.85446 0.00001 -0.00005 -0.00000 -0.00005 1.85441 A18 1.92010 0.00001 0.00009 -0.00003 0.00006 1.92016 A19 1.89859 -0.00000 0.00002 0.00001 0.00003 1.89862 A20 1.87158 -0.00000 -0.00020 0.00007 -0.00013 1.87145 A21 1.94718 0.00001 0.00005 -0.00003 0.00002 1.94720 A22 1.89193 -0.00001 0.00002 -0.00003 -0.00001 1.89193 A23 1.87694 -0.00000 -0.00005 0.00004 -0.00001 1.87692 A24 1.89626 -0.00000 -0.00009 0.00001 -0.00007 1.89619 A25 1.94531 -0.00000 0.00002 0.00001 0.00003 1.94534 A26 1.90520 0.00000 0.00004 -0.00000 0.00004 1.90524 A27 2.14809 -0.00000 -0.00012 0.00007 -0.00005 2.14804 A28 2.10609 -0.00000 0.00006 -0.00004 0.00002 2.10611 A29 2.02899 0.00000 0.00006 -0.00003 0.00003 2.02903 A30 1.92661 -0.00000 -0.00005 0.00001 -0.00003 1.92658 A31 1.93092 0.00000 -0.00007 0.00002 -0.00005 1.93086 A32 1.91960 0.00000 0.00001 -0.00000 0.00001 1.91961 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89613 0.00000 0.00008 -0.00003 0.00005 1.89619 A35 1.89048 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-0.00002 2.09568 A54 1.92706 -0.00001 -0.00005 0.00003 -0.00002 1.92704 A55 2.14402 0.00001 0.00011 -0.00005 0.00005 2.14407 A56 2.21209 -0.00000 -0.00006 0.00003 -0.00003 2.21205 A57 1.92302 0.00000 -0.00005 0.00007 0.00002 1.92304 A58 2.10556 -0.00001 -0.00010 -0.00007 -0.00017 2.10539 A59 2.25460 0.00001 0.00015 0.00000 0.00015 2.25476 A60 2.06901 -0.00000 -0.00008 0.00004 -0.00004 2.06897 A61 2.08487 -0.00000 0.00004 -0.00001 0.00003 2.08490 A62 2.12930 0.00000 0.00004 -0.00003 0.00001 2.12931 A63 2.12532 0.00005 -0.00004 0.00007 0.00003 2.12535 A64 2.08610 -0.00004 0.00010 -0.00005 0.00005 2.08616 A65 2.07176 -0.00001 -0.00006 -0.00002 -0.00009 2.07168 A66 2.00190 -0.00001 -0.00002 0.00002 0.00001 2.00190 A67 2.12294 0.00000 -0.00005 0.00001 -0.00003 2.12291 A68 2.15834 0.00000 0.00006 -0.00004 0.00003 2.15836 A69 2.10996 0.00000 0.00003 0.00000 0.00004 2.11000 A70 2.10192 0.00002 0.00014 0.00004 0.00018 2.10210 A71 2.07130 -0.00002 -0.00017 -0.00005 -0.00022 2.07108 A72 2.11085 0.00000 0.00000 0.00003 0.00003 2.11088 A73 2.07399 -0.00001 0.00004 -0.00003 0.00001 2.07400 A74 2.09834 0.00000 -0.00004 0.00000 -0.00004 2.09830 A75 2.09131 0.00001 0.00003 0.00001 0.00004 2.09135 A76 2.09845 -0.00001 -0.00002 -0.00000 -0.00003 2.09842 A77 2.09343 -0.00000 -0.00001 -0.00000 -0.00001 2.09342 A78 2.09041 0.00000 0.00006 -0.00001 0.00005 2.09046 A79 2.09970 -0.00000 -0.00009 0.00002 -0.00007 2.09963 A80 2.09307 -0.00000 0.00004 -0.00001 0.00002 2.09310 A81 2.09207 -0.00000 -0.00006 -0.00001 -0.00007 2.09201 A82 2.09497 0.00000 0.00003 -0.00000 0.00003 2.09499 A83 2.09615 0.00000 0.00003 0.00001 0.00004 2.09619 A84 3.14159 -0.00000 0.00006 -0.00003 0.00003 3.14163 A85 3.14149 -0.00000 0.00005 -0.00002 0.00003 3.14152 D1 0.00689 0.00000 0.00013 0.00007 0.00020 0.00709 D2 3.12016 0.00000 0.00035 0.00012 0.00047 3.12063 D3 -0.00391 0.00000 0.00015 -0.00004 0.00011 -0.00380 D4 3.13747 -0.00000 0.00229 -0.00007 0.00221 3.13968 D5 -2.80539 0.00000 -0.00044 0.00035 -0.00008 -2.80547 D6 -0.72615 0.00000 -0.00049 0.00037 -0.00012 -0.72627 D7 1.39633 -0.00000 -0.00052 0.00038 -0.00014 1.39619 D8 3.11447 -0.00000 -0.00058 0.00006 -0.00051 3.11396 D9 -0.00136 -0.00000 0.00011 -0.00006 0.00005 -0.00130 D10 -0.98036 -0.00000 -0.00021 -0.00022 -0.00043 -0.98078 D11 1.10691 -0.00000 -0.00027 -0.00024 -0.00051 1.10640 D12 -3.11856 -0.00000 -0.00024 -0.00024 -0.00048 -3.11904 D13 2.12937 -0.00000 -0.00106 -0.00006 -0.00113 2.12824 D14 -2.06655 -0.00000 -0.00112 -0.00008 -0.00121 -2.06776 D15 -0.00884 -0.00000 -0.00109 -0.00008 -0.00117 -0.01001 D16 -0.00366 0.00000 -0.00012 0.00009 -0.00003 -0.00369 D17 -3.13850 0.00000 0.00016 -0.00006 0.00011 -3.13839 D18 -3.11604 0.00001 0.00066 -0.00006 0.00061 -3.11544 D19 0.03230 0.00000 0.00095 -0.00020 0.00075 0.03305 D20 -0.00779 -0.00001 -0.00037 -0.00008 -0.00045 -0.00824 D21 -3.11945 -0.00001 -0.00060 -0.00013 -0.00073 -3.12017 D22 0.00476 0.00001 0.00050 0.00005 0.00054 0.00531 D23 -3.13608 0.00001 -0.00076 0.00008 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-0.00000 -0.00045 -0.00001 -0.00046 -3.14122 D115 3.14030 0.00000 0.00013 0.00001 0.00013 3.14043 D116 -0.00057 0.00000 -0.00015 0.00000 -0.00014 -0.00071 D117 -0.00021 -0.00000 0.00023 0.00000 0.00023 0.00002 D118 -3.14126 -0.00000 -0.00016 0.00001 -0.00015 -3.14140 D119 3.13962 0.00000 0.00103 0.00001 0.00104 3.14066 D120 -0.00143 0.00000 0.00065 0.00002 0.00066 -0.00077 D121 0.00071 0.00000 -0.00043 -0.00001 -0.00044 0.00027 D122 -3.14142 0.00000 -0.00005 -0.00001 -0.00006 -3.14148 D123 3.14158 -0.00000 -0.00016 -0.00000 -0.00017 3.14141 D124 -0.00055 0.00000 0.00022 -0.00001 0.00021 -0.00034 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.082532 0.000006 NO RMS Displacement 0.012432 0.000004 NO Predicted change in Energy=-3.756369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752021 -1.714198 2.563380 2 9 0 -3.569450 -1.142545 1.732024 3 9 0 -7.010159 -1.112892 -1.438541 4 8 0 -0.873324 0.289546 -1.258420 5 7 0 -2.130673 2.041125 0.729591 6 7 0 1.550230 -1.017578 0.230317 7 7 0 -1.823423 2.742598 -0.383965 8 7 0 -3.484204 3.762384 0.748947 9 7 0 8.660405 0.931505 -1.670533 10 6 0 -1.561321 -0.209988 -0.138525 11 6 0 -0.886816 -1.562184 0.257388 12 6 0 -1.438340 0.802065 1.025375 13 6 0 -3.038176 -0.457920 -0.476200 14 6 0 -0.805838 -2.514778 -0.938658 15 6 0 0.478484 -1.383061 0.867086 16 6 0 -3.969074 -0.907598 0.461938 17 6 0 -3.519147 -0.243165 -1.770170 18 6 0 2.652331 -0.968638 1.055403 19 6 0 -5.304193 -1.135098 0.170694 20 6 0 -4.850751 -0.457414 -2.113836 21 6 0 -3.121698 2.660858 1.388946 22 6 0 2.404724 -1.315973 2.361307 23 6 0 -5.722237 -0.900349 -1.130957 24 6 0 3.948963 -0.565578 0.491456 25 6 0 -2.665443 3.762465 -0.328883 26 6 0 5.115075 -0.528201 1.272124 27 6 0 4.032686 -0.206516 -0.862496 28 6 0 6.326902 -0.144459 0.722316 29 6 0 5.239544 0.178864 -1.424231 30 6 0 6.396611 0.212390 -0.633069 31 6 0 7.644297 0.608684 -1.204849 32 1 0 -1.527049 -2.011173 1.022649 33 1 0 -0.380375 1.027034 1.182460 34 1 0 -1.859818 0.402376 1.947484 35 1 0 -0.152604 -2.102655 -1.709159 36 1 0 -1.797457 -2.679079 -1.367933 37 1 0 -0.404857 -3.480642 -0.620536 38 1 0 -1.072839 1.244602 -1.315995 39 1 0 -2.815373 0.094874 -2.522297 40 1 0 -5.989225 -1.482737 0.934720 41 1 0 -5.210448 -0.287208 -3.122325 42 1 0 -3.534873 2.285056 2.314650 43 1 0 3.087979 -1.360551 3.197300 44 1 0 -2.679724 4.528134 -1.092548 45 1 0 5.083189 -0.802429 2.321265 46 1 0 3.133401 -0.234008 -1.467188 47 1 0 7.221417 -0.119828 1.335401 48 1 0 5.292243 0.454694 -2.472130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437685 0.000000 3 F 8.753764 4.678871 0.000000 4 O 4.611170 4.273492 6.297620 0.000000 5 N 5.076924 3.634653 6.201452 2.932770 0.000000 6 N 2.562342 5.336840 8.722066 3.130261 4.811859 7 N 5.931507 4.756086 6.548218 2.772151 1.351471 8 N 7.157564 5.003202 6.402013 4.786107 2.189784 9 N 9.352449 12.862676 15.805061 9.564201 11.110320 10 C 3.861928 2.898482 5.674074 1.406072 2.478971 11 C 2.833106 3.089850 6.369723 2.393065 3.841093 12 C 3.673515 2.970268 6.386166 2.407828 1.449857 13 C 5.018254 2.372175 4.139051 2.420156 2.919370 14 C 3.915626 4.080823 6.380342 2.823303 5.029364 15 C 1.749824 4.146292 7.840197 3.023703 4.307163 16 C 5.230239 1.352042 3.591958 3.738510 3.485158 17 C 6.259910 3.616182 3.612972 2.747007 3.659870 18 C 2.537918 6.260880 9.980195 4.400801 5.660561 19 C 6.537433 2.333910 2.345304 4.868735 4.524599 20 C 7.405869 4.111176 2.355572 4.136376 4.661179 21 C 5.960378 3.845004 6.111955 4.205574 1.341994 22 C 1.711971 6.009728 10.154807 5.140595 5.873877 23 C 7.498432 3.590238 1.341091 4.994402 5.001324 24 C 3.979024 7.641887 11.141221 5.200746 6.619183 25 C 7.073760 5.396636 6.623972 4.017075 2.090301 26 C 4.702145 8.718366 12.438282 6.552350 7.706922 27 C 4.977197 8.087036 11.094944 4.946895 6.750824 28 C 6.077244 9.997673 13.545640 7.480303 8.735411 29 C 6.294647 9.450208 12.317632 6.116118 7.901080 30 C 6.766861 10.332080 13.496171 7.297189 8.826986 31 C 8.191385 11.723487 14.757084 8.523766 10.066975 32 H 2.766985 2.330049 6.076912 3.305139 4.107477 33 H 3.271637 3.896061 7.443317 2.597072 2.072924 34 H 3.417735 2.314313 6.347221 3.356147 2.059642 35 H 4.384499 4.943519 6.933897 2.538746 5.199151 36 H 4.783937 3.887239 5.443362 3.111069 5.175999 37 H 3.820473 4.584308 7.064375 3.852360 5.940640 38 H 5.209046 4.606729 6.389411 0.977370 2.436777 39 H 6.470174 4.494338 4.497716 2.325260 3.851166 40 H 6.939057 2.570357 2.609877 5.841514 5.229542 41 H 8.361494 5.195111 2.599201 4.755778 5.453752 42 H 5.867994 3.476937 6.140855 4.881878 2.131594 43 H 2.446144 6.820258 11.114169 6.186129 6.700397 44 H 8.006834 6.397376 7.119941 4.610447 3.131591 45 H 4.432715 8.679346 12.668133 7.034672 7.915746 46 H 4.909930 7.482553 10.181605 4.046176 6.141054 47 H 6.775177 10.846477 14.533365 8.510014 9.617604 48 H 7.118572 9.937589 12.444868 6.286063 8.238171 6 7 8 9 10 6 N 0.000000 7 N 5.088989 0.000000 8 N 6.961505 2.254251 0.000000 9 N 7.613589 10.716621 12.702728 0.000000 10 C 3.235737 2.974340 4.501647 10.398737 0.000000 11 C 2.497303 4.451934 5.944668 10.054093 1.562094 12 C 3.588142 2.429032 3.609081 10.453196 1.547268 13 C 4.676094 3.424536 4.417113 11.841188 1.535121 14 C 3.026413 5.383602 7.030250 10.100608 2.554021 15 C 1.299112 4.887225 6.495572 8.873587 2.558937 16 C 5.525257 4.317789 4.703850 12.939609 2.577692 17 C 5.504567 3.702948 4.731976 12.236473 2.548814 18 C 1.377602 5.989777 7.754583 6.865728 4.444758 19 C 6.855690 5.240222 5.256621 14.236256 3.867886 20 C 6.839693 4.732572 5.279173 13.589589 3.844921 21 C 6.058071 2.198957 1.324526 12.295082 3.606897 22 C 2.315236 6.471920 7.941593 7.774345 4.816832 23 C 7.399702 5.387931 5.503081 14.508867 4.332983 24 C 2.454876 6.710502 8.605204 5.395660 5.557567 25 C 6.397923 1.323692 1.353546 11.751136 4.127433 26 C 3.746060 7.847517 9.624471 4.833150 6.831211 27 C 2.831015 6.574214 8.651737 4.833611 5.640661 28 C 4.880675 8.717038 10.560395 3.511219 7.935326 29 C 4.216638 7.585538 9.678228 3.511328 6.932244 30 C 5.074018 8.604241 10.589756 2.591954 7.984463 31 C 6.468545 9.739875 11.730588 1.163422 9.303261 32 H 3.329365 4.966361 6.102404 10.940604 2.143308 33 H 2.968880 2.734819 4.159787 9.480738 2.160985 34 H 4.073495 3.303577 3.919793 11.137554 2.194430 35 H 2.799751 5.293794 7.179173 9.320769 2.834354 36 H 4.064727 5.510303 6.987041 11.067735 2.768323 37 H 3.257761 6.387254 7.988698 10.136494 3.502417 38 H 3.793288 1.917302 4.051900 9.744730 1.934136 39 H 5.279482 3.544978 4.959738 11.537718 2.710711 40 H 7.586564 6.078346 5.815576 15.074070 4.730548 41 H 7.581585 5.305683 5.862240 13.999769 4.714357 42 H 6.411716 3.228146 2.153251 12.901108 4.017240 43 H 3.359358 7.333701 8.685188 7.746047 5.836738 44 H 7.099113 2.103207 2.150504 11.910850 4.960926 45 H 4.110979 8.221118 9.834121 5.633601 7.109927 46 H 2.449885 5.882488 8.042084 5.652216 4.879174 47 H 5.847181 9.641516 11.402887 3.494514 8.906013 48 H 4.844942 7.760647 9.916763 3.494914 7.270409 11 12 13 14 15 11 C 0.000000 12 C 2.546302 0.000000 13 C 2.527034 2.530171 0.000000 14 C 1.531183 3.906268 3.070483 0.000000 15 C 1.505942 2.911021 3.876494 2.488169 0.000000 16 C 3.157632 3.105644 1.396025 3.814546 4.491212 17 C 3.574908 3.638315 1.397072 3.635063 4.922961 18 C 3.676233 4.457564 5.915109 4.280861 2.220995 19 C 4.438822 4.407710 2.451913 4.834188 5.829735 20 C 4.749315 4.804735 2.442801 4.687761 6.176039 21 C 4.910113 2.533968 3.634903 6.129287 5.439387 22 C 3.914247 4.586931 6.197811 4.757585 2.438769 23 C 5.074133 5.089180 2.797970 5.178256 6.532544 24 C 4.942952 5.583775 7.054648 5.334112 3.585191 25 C 5.644388 3.479047 4.239373 6.575237 6.147443 26 C 6.174262 6.691617 8.338889 6.625048 4.732105 27 C 5.224316 5.874812 7.085867 5.361455 4.124083 28 C 7.366399 7.828584 9.446660 7.697612 5.979890 29 C 6.587213 7.140243 8.356129 6.636124 5.509758 30 C 7.549194 8.030230 9.459869 7.707536 6.310321 31 C 8.923603 9.354442 10.760288 9.012861 7.720676 32 H 1.094127 2.814638 2.634891 2.149532 2.107342 33 H 2.795763 1.092967 3.467009 4.150252 2.577917 34 H 2.768149 1.089808 2.828937 4.236800 3.134118 35 H 2.167598 4.191442 3.542861 1.090978 2.748295 36 H 2.172186 4.239723 2.695944 1.092968 3.443093 37 H 2.164144 4.703051 4.011490 1.093106 2.719037 38 H 3.223071 2.410693 2.732469 3.787692 3.751941 39 H 3.767203 3.870699 2.131134 3.654644 4.951940 40 H 5.147783 5.093044 3.427775 5.607330 6.468831 41 H 5.633988 5.711281 3.427811 5.397319 7.034220 42 H 5.103507 2.873490 3.944549 6.408592 5.626505 43 H 4.948003 5.466418 7.199939 5.796569 3.498552 44 H 6.490672 4.462087 5.036775 7.289564 6.982598 45 H 6.362215 6.839888 8.596573 6.945494 4.863649 46 H 4.571691 5.309155 6.254643 4.582452 3.717223 47 H 8.305778 8.714206 10.423792 8.680090 6.876206 48 H 7.049740 7.593020 8.614666 6.953841 6.140031 16 17 18 19 20 16 C 0.000000 17 C 2.371964 0.000000 18 C 6.648228 6.826223 0.000000 19 C 1.385324 2.783683 8.007290 0.000000 20 C 2.759461 1.391825 8.160984 2.425684 0.000000 21 C 3.783024 4.309447 6.828170 4.544965 4.998271 22 C 6.663309 7.301525 1.373803 8.016165 8.567727 23 C 2.368743 2.386229 8.655531 1.387142 1.386265 24 C 7.925476 7.809710 1.470288 9.276214 9.177919 25 C 4.912672 4.341796 7.251090 5.585580 5.076318 26 C 9.128095 9.158963 2.511187 10.494886 10.525560 27 C 8.140873 7.606274 2.482850 9.439654 8.974645 28 C 10.327502 10.157112 3.780567 11.686232 11.536100 29 C 9.462383 8.775674 3.762847 10.744332 10.133827 30 C 10.483360 9.991135 4.273803 11.805531 11.364174 31 C 11.829949 11.210162 5.702316 13.137591 12.573346 32 H 2.737839 3.859293 4.307572 3.969906 4.826872 33 H 4.140135 4.492586 3.632651 5.471972 5.749209 34 H 2.893413 4.122020 4.799476 4.169476 5.116565 35 H 4.550524 3.846432 4.098348 5.568562 4.994313 36 H 3.347013 3.009931 5.347783 4.128977 3.848995 37 H 4.527245 4.636995 4.297131 5.489182 5.579948 38 H 4.022585 2.898992 4.939519 5.077162 4.219719 39 H 3.352854 1.084095 6.620180 3.867720 2.148167 40 H 2.152979 3.867073 8.657676 1.083447 3.411906 41 H 3.843545 2.165817 8.929785 3.401718 1.084161 42 H 3.716734 4.803947 7.103078 4.407322 5.372537 43 H 7.582175 8.341369 2.220609 8.924109 9.594126 44 H 5.798796 4.891738 7.953553 6.368345 5.532818 45 H 9.241842 9.542160 2.745743 10.612886 10.884499 46 H 7.390562 6.659451 2.671063 8.642200 8.013410 47 H 11.252138 11.181212 4.655687 12.620548 12.559794 48 H 9.810025 8.866812 4.630173 11.036142 10.190222 21 22 23 24 25 21 C 0.000000 22 C 6.877646 0.000000 23 C 5.078869 8.855289 0.000000 24 C 7.823658 2.538525 9.812054 0.000000 25 C 2.091086 7.663827 5.632863 7.947030 0.000000 26 C 8.833356 3.025377 11.106783 1.403801 9.028261 27 C 8.029697 3.778102 9.783251 1.403254 7.804004 28 C 9.878778 4.409333 12.214243 2.425950 9.860595 29 C 9.164313 4.959943 11.018682 2.426861 8.748188 30 C 10.034029 5.218940 12.180006 2.803706 9.737370 31 C 11.262586 6.623813 13.451649 4.232238 10.816857 32 H 4.950248 4.211194 4.844744 5.688464 6.038003 33 H 3.197948 3.825720 6.132063 4.664447 3.871470 34 H 2.646706 4.616307 5.108050 6.066209 4.137762 35 H 6.411305 4.871087 5.727187 4.901853 6.528335 36 H 6.153773 5.781317 4.315545 6.398872 6.582288 37 H 7.009798 4.633673 5.932366 5.356293 7.593281 38 H 3.676998 5.672084 5.123666 5.635790 3.138537 39 H 4.687849 7.286254 3.372855 7.434726 4.276069 40 H 5.059487 8.515947 2.162748 9.990258 6.336905 41 H 5.779752 9.440309 2.145558 9.850468 5.538973 42 H 1.081142 6.946107 5.177216 8.213279 3.150700 43 H 7.615902 1.080606 9.826775 2.948706 8.472374 44 H 3.136857 8.481410 6.223085 8.508494 1.081498 45 H 8.954538 2.727546 11.343926 2.165818 9.375651 46 H 7.460832 4.044625 8.887035 2.147410 7.134012 47 H 10.710514 5.067916 13.199633 3.408796 10.751374 48 H 9.516800 5.902130 11.178267 3.410015 8.880294 26 27 28 29 30 26 C 0.000000 27 C 2.414880 0.000000 28 C 1.384944 2.789069 0.000000 29 C 2.790298 1.385846 2.427869 0.000000 30 C 2.412585 2.411692 1.403306 1.402094 0.000000 31 C 3.718180 3.718264 2.452900 2.452695 1.428532 32 H 6.810232 6.141760 8.078327 7.521321 8.394642 33 H 5.711984 5.017828 6.824345 6.252816 7.063095 34 H 7.069032 6.556549 8.295929 7.862529 8.652396 35 H 6.254230 4.672134 7.192398 5.861891 7.029197 36 H 7.705795 6.352921 8.763484 7.595419 8.720285 37 H 6.539780 5.519986 7.632166 6.774746 7.739419 38 H 6.937685 5.327081 7.800023 6.402631 7.571296 39 H 8.813505 7.052779 9.703916 8.129852 9.404448 40 H 11.150357 10.261454 12.390444 11.593568 12.599220 41 H 11.224335 9.515717 12.161911 10.597314 11.881490 42 H 9.155484 8.577303 10.280694 9.767582 10.565006 43 H 2.916887 4.325067 4.253827 5.325184 5.300274 44 H 9.587340 8.217438 10.307578 9.041071 10.060647 45 H 1.084857 3.405143 2.129879 3.875065 3.388661 46 H 3.393731 1.084031 3.873034 2.146659 3.397582 47 H 2.146497 3.873792 1.084729 3.410661 2.159987 48 H 3.875165 2.148163 3.410863 1.084874 2.158816 31 32 33 34 35 31 C 0.000000 32 H 9.794845 0.000000 33 H 8.382697 3.251324 0.000000 34 H 10.015386 2.606007 1.778823 0.000000 35 H 8.270269 3.059451 4.267117 4.749820 0.000000 36 H 9.999135 2.496818 4.716768 4.526725 1.776019 37 H 9.047259 2.473602 4.854950 4.877444 1.774142 38 H 8.741007 4.034307 2.601753 3.461066 3.493643 39 H 10.554827 4.319937 4.530272 4.581111 3.546924 40 H 13.957963 4.494218 6.149758 4.650951 6.437433 41 H 13.027809 5.806918 6.602122 6.115980 5.556498 42 H 11.839381 4.915100 3.579851 2.546587 6.847100 43 H 6.634518 5.143044 4.667935 5.399134 5.926671 44 H 11.043555 6.968878 4.766589 5.189983 7.122774 45 H 4.580829 6.844174 5.873188 7.056672 6.734125 46 H 4.596426 5.574711 4.577934 6.082533 3.787904 47 H 2.676271 8.956041 7.689338 9.116807 8.220531 48 H 2.676168 8.049641 6.772163 8.407598 6.063705 36 37 38 39 40 36 H 0.000000 37 H 1.772129 0.000000 38 H 3.990369 4.822634 0.000000 39 H 3.172305 4.712918 2.411113 0.000000 40 H 4.929946 6.131526 6.055985 4.951076 0.000000 41 H 4.521885 6.288933 4.767503 2.498480 4.300628 42 H 6.420488 7.187182 4.508407 5.358230 4.703648 43 H 6.815230 5.592009 6.668513 8.347552 9.355738 44 H 7.266233 8.338964 3.662457 4.660083 7.154941 45 H 8.029651 6.778324 7.437518 9.308735 11.179610 46 H 5.504688 4.876138 4.461121 6.050565 9.515818 47 H 9.756940 8.560422 8.813980 10.754770 13.286803 48 H 7.829664 7.167442 6.517275 8.115752 11.942855 41 42 43 44 45 41 H 0.000000 42 H 6.243780 0.000000 43 H 10.485877 7.611287 0.000000 44 H 5.806210 4.167935 9.292245 0.000000 45 H 11.655775 9.154431 2.249400 10.016579 0.000000 46 H 8.506593 8.069316 4.798814 7.524013 4.298506 47 H 13.207975 11.065269 4.700146 11.204065 2.451508 48 H 10.548919 10.206932 6.347939 9.058059 4.959909 46 47 48 46 H 0.000000 47 H 4.957763 0.000000 48 H 2.478874 4.306864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740860 0.0623050 0.0594926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2672466360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000019 -0.000570 0.000218 Rot= 1.000000 -0.000376 -0.000042 0.000070 Ang= -0.04 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2918 1152. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977086 A.U. after 8 cycles NFock= 8 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 0.000016905 0.000001086 0.000015122 2 9 0.000001506 -0.000000803 -0.000000265 3 9 -0.000011057 0.000001087 -0.000005598 4 8 -0.000010813 0.000001129 0.000004582 5 7 -0.000011114 0.000013182 0.000000232 6 7 -0.000014134 -0.000005362 0.000001961 7 7 -0.000013408 0.000004603 0.000014889 8 7 -0.000008250 0.000008170 0.000005063 9 7 0.000002948 0.000002481 0.000000411 10 6 -0.000000156 -0.000005340 -0.000004310 11 6 0.000004004 0.000000986 -0.000003665 12 6 -0.000000198 -0.000012923 -0.000002096 13 6 0.000004118 -0.000003055 0.000025501 14 6 -0.000002853 0.000014943 0.000007380 15 6 -0.000001418 0.000003208 -0.000028237 16 6 0.000021813 0.000005004 -0.000012758 17 6 -0.000002126 0.000004338 -0.000002550 18 6 0.000028344 0.000007412 0.000006652 19 6 -0.000025064 -0.000001421 -0.000018280 20 6 0.000007240 0.000006429 -0.000006941 21 6 0.000013024 -0.000015199 0.000008783 22 6 -0.000017440 -0.000011729 -0.000012118 23 6 0.000012516 -0.000004044 0.000026860 24 6 -0.000016188 -0.000004305 -0.000008020 25 6 0.000017018 -0.000001565 -0.000012355 26 6 -0.000007438 -0.000001416 -0.000004813 27 6 0.000001685 -0.000004142 0.000021463 28 6 0.000006748 0.000003055 -0.000012127 29 6 0.000004958 0.000005311 -0.000009091 30 6 -0.000001814 -0.000002173 0.000011289 31 6 -0.000000285 0.000003688 -0.000005428 32 1 -0.000001742 -0.000006706 -0.000004508 33 1 -0.000001008 0.000001374 0.000004293 34 1 0.000001108 -0.000004298 0.000004167 35 1 -0.000000897 -0.000001423 -0.000004616 36 1 -0.000002092 -0.000000947 -0.000004814 37 1 0.000003515 -0.000001495 -0.000005887 38 1 0.000007271 0.000001525 0.000001375 39 1 -0.000005098 0.000002124 -0.000003038 40 1 0.000004529 -0.000000629 0.000000919 41 1 0.000001767 0.000003707 0.000002157 42 1 0.000000475 -0.000007277 0.000003763 43 1 -0.000008450 -0.000006811 -0.000001315 44 1 -0.000002629 0.000003351 0.000007288 45 1 0.000009699 0.000002446 -0.000000105 46 1 -0.000002538 0.000001880 -0.000003558 47 1 -0.000002852 -0.000002070 -0.000001408 48 1 -0.000000129 0.000002613 0.000003756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028344 RMS 0.000008849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020510 RMS 0.000004892 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= -5.64D-07 DEPred=-3.76D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.38D-02 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00007 0.00201 0.00301 0.00352 0.00470 Eigenvalues --- 0.00717 0.00971 0.01288 0.01479 0.01494 Eigenvalues --- 0.01782 0.01807 0.01812 0.02019 0.02050 Eigenvalues --- 0.02063 0.02126 0.02131 0.02158 0.02172 Eigenvalues --- 0.02172 0.02176 0.02192 0.02204 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02281 Eigenvalues --- 0.02468 0.02504 0.02515 0.02869 0.03713 Eigenvalues --- 0.03825 0.04811 0.04854 0.04953 0.05390 Eigenvalues --- 0.05591 0.05627 0.05683 0.05870 0.06051 Eigenvalues --- 0.06710 0.07905 0.08888 0.09378 0.12652 Eigenvalues --- 0.14857 0.15361 0.15889 0.15995 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16006 0.16018 Eigenvalues --- 0.16067 0.16110 0.16175 0.16561 0.17229 Eigenvalues --- 0.17748 0.18637 0.19554 0.21533 0.22037 Eigenvalues --- 0.22539 0.22810 0.23458 0.23696 0.23992 Eigenvalues --- 0.24307 0.24470 0.24797 0.24940 0.25007 Eigenvalues --- 0.25065 0.25588 0.25800 0.26166 0.26252 Eigenvalues --- 0.27424 0.27896 0.29217 0.30871 0.31145 Eigenvalues --- 0.31896 0.32753 0.33346 0.33877 0.34438 Eigenvalues --- 0.34489 0.34494 0.34632 0.34826 0.35128 Eigenvalues --- 0.35400 0.35403 0.35441 0.35480 0.35499 Eigenvalues --- 0.35568 0.35642 0.35874 0.36070 0.36582 Eigenvalues --- 0.37055 0.40408 0.41408 0.41710 0.42405 Eigenvalues --- 0.42826 0.43049 0.44846 0.45558 0.46208 Eigenvalues --- 0.46536 0.46918 0.47354 0.47515 0.47594 Eigenvalues --- 0.48082 0.48215 0.49769 0.51980 0.52634 Eigenvalues --- 0.52810 0.54181 0.56081 0.57155 0.61179 Eigenvalues --- 0.64010 0.65417 1.26416 Eigenvalue 1 is 7.30D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50640 -0.50437 -0.47174 -0.46971 -0.06537 D104 D63 D86 D65 D67 1 -0.06335 -0.06093 -0.06085 -0.05952 -0.05787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.56387954D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60512 0.22859 0.72411 -0.55783 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00465970 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30669 0.00001 -0.00013 0.00019 0.00005 3.30674 R2 3.23516 -0.00001 0.00003 -0.00010 -0.00006 3.23509 R3 2.55499 0.00000 -0.00003 0.00003 0.00001 2.55499 R4 2.53430 0.00001 -0.00001 0.00001 -0.00000 2.53429 R5 2.65709 -0.00000 0.00005 -0.00007 -0.00002 2.65707 R6 1.84696 -0.00000 0.00001 -0.00002 -0.00001 1.84695 R7 2.55391 -0.00000 0.00003 -0.00005 -0.00001 2.55390 R8 2.73983 0.00001 -0.00003 0.00003 -0.00000 2.73983 R9 2.53600 -0.00001 0.00001 -0.00001 -0.00000 2.53600 R10 2.45497 -0.00001 0.00004 -0.00005 -0.00001 2.45496 R11 2.60329 0.00001 -0.00003 0.00008 0.00005 2.60334 R12 2.50142 -0.00001 0.00002 -0.00003 -0.00001 2.50141 R13 2.50299 0.00002 -0.00001 0.00003 0.00002 2.50301 R14 2.55783 0.00001 -0.00003 0.00006 0.00003 2.55786 R15 2.19855 0.00000 -0.00000 0.00001 0.00001 2.19856 R16 2.95193 -0.00000 0.00003 -0.00000 0.00002 2.95195 R17 2.92391 -0.00000 0.00002 -0.00001 0.00001 2.92392 R18 2.90096 -0.00001 0.00004 -0.00007 -0.00003 2.90093 R19 2.89352 -0.00001 0.00003 -0.00005 -0.00002 2.89349 R20 2.84582 -0.00000 0.00003 -0.00004 -0.00001 2.84581 R21 2.06760 0.00000 -0.00001 0.00001 -0.00000 2.06760 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00001 -0.00000 -0.00001 2.05943 R24 2.63811 -0.00002 0.00006 -0.00009 -0.00003 2.63808 R25 2.64008 0.00001 -0.00003 0.00006 0.00002 2.64011 R26 2.06165 -0.00000 -0.00001 0.00001 0.00000 2.06165 R27 2.06541 0.00000 -0.00001 0.00001 -0.00000 2.06541 R28 2.06567 0.00000 -0.00001 0.00001 0.00000 2.06567 R29 2.61788 0.00001 -0.00005 0.00006 0.00001 2.61789 R30 2.63017 -0.00001 0.00003 -0.00005 -0.00001 2.63015 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00002 -0.00002 0.00000 2.59611 R33 2.77844 -0.00001 0.00007 -0.00006 0.00001 2.77846 R34 2.62132 -0.00002 0.00005 -0.00006 -0.00001 2.62131 R35 2.04742 -0.00000 0.00001 -0.00001 -0.00000 2.04742 R36 2.61966 0.00001 -0.00004 0.00006 0.00002 2.61968 R37 2.04877 -0.00000 0.00001 -0.00001 0.00000 2.04877 R38 2.04306 0.00000 -0.00000 -0.00000 -0.00000 2.04306 R39 2.04205 -0.00000 -0.00002 0.00001 -0.00001 2.04204 R40 2.65280 0.00001 0.00003 0.00000 0.00003 2.65283 R41 2.65177 -0.00001 0.00004 -0.00003 0.00001 2.65177 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61717 0.00001 -0.00003 0.00004 0.00000 2.61717 R44 2.05008 0.00000 -0.00001 -0.00000 -0.00001 2.05007 R45 2.61887 0.00001 -0.00002 0.00002 0.00000 2.61887 R46 2.04852 0.00000 -0.00003 0.00001 -0.00001 2.04851 R47 2.65186 -0.00001 0.00003 -0.00004 -0.00000 2.65186 R48 2.04984 -0.00000 0.00001 -0.00002 -0.00001 2.04983 R49 2.64957 -0.00000 -0.00001 0.00000 -0.00001 2.64957 R50 2.05011 -0.00000 0.00001 -0.00002 -0.00001 2.05010 R51 2.69953 0.00001 -0.00002 0.00001 -0.00001 2.69952 A1 1.56326 0.00000 0.00002 -0.00003 -0.00001 1.56325 A2 1.86941 0.00001 -0.00008 0.00011 0.00003 1.86944 A3 2.09799 0.00000 0.00002 0.00000 0.00002 2.09802 A4 1.91031 0.00000 0.00001 -0.00000 0.00000 1.91031 A5 2.27452 -0.00000 -0.00003 0.00000 -0.00003 2.27449 A6 1.95673 0.00001 -0.00001 0.00003 0.00002 1.95675 A7 1.79364 0.00001 -0.00002 0.00003 0.00001 1.79365 A8 1.79185 -0.00000 0.00003 -0.00004 -0.00001 1.79184 A9 1.87352 -0.00000 -0.00003 0.00001 -0.00002 1.87350 A10 1.90483 0.00000 -0.00006 0.00007 0.00001 1.90484 A11 1.93148 0.00000 0.00003 -0.00001 0.00002 1.93150 A12 1.91902 0.00000 0.00001 -0.00001 -0.00000 1.91902 A13 1.90853 0.00000 0.00002 -0.00001 0.00001 1.90854 A14 1.92578 -0.00001 0.00003 -0.00005 -0.00002 1.92575 A15 1.94270 0.00000 0.00002 0.00000 0.00002 1.94273 A16 1.97264 -0.00000 0.00002 -0.00004 -0.00002 1.97262 A17 1.85441 0.00000 -0.00003 0.00002 -0.00001 1.85439 A18 1.92016 0.00000 0.00003 -0.00002 0.00001 1.92017 A19 1.89862 -0.00000 0.00002 -0.00003 -0.00001 1.89861 A20 1.87145 0.00000 -0.00006 0.00008 0.00002 1.87147 A21 1.94720 0.00000 0.00001 -0.00002 -0.00001 1.94718 A22 1.89193 -0.00000 0.00003 -0.00005 -0.00002 1.89191 A23 1.87692 0.00000 -0.00004 0.00004 -0.00001 1.87692 A24 1.89619 0.00000 -0.00005 0.00007 0.00002 1.89621 A25 1.94534 -0.00000 0.00003 -0.00000 0.00003 1.94537 A26 1.90524 -0.00000 0.00002 -0.00003 -0.00001 1.90523 A27 2.14804 -0.00000 -0.00007 0.00008 0.00001 2.14805 A28 2.10611 0.00000 0.00004 -0.00004 0.00001 2.10612 A29 2.02903 -0.00000 0.00003 -0.00004 -0.00002 2.02901 A30 1.92658 0.00001 -0.00001 0.00006 0.00006 1.92663 A31 1.93086 0.00000 -0.00003 0.00004 0.00000 1.93087 A32 1.91961 0.00000 -0.00001 -0.00000 -0.00001 1.91960 A33 1.89931 -0.00000 0.00000 -0.00001 -0.00001 1.89930 A34 1.89619 -0.00000 0.00004 -0.00007 -0.00003 1.89615 A35 1.89050 -0.00000 0.00001 -0.00002 -0.00001 1.89049 A36 1.98170 -0.00000 0.00002 -0.00003 -0.00002 1.98168 A37 2.10795 -0.00000 -0.00001 -0.00001 -0.00002 2.10793 A38 2.19316 0.00001 -0.00001 0.00005 0.00004 2.19319 A39 2.08306 -0.00000 -0.00000 -0.00002 -0.00002 2.08305 A40 2.04184 -0.00000 0.00004 -0.00004 -0.00001 2.04183 A41 2.15829 0.00000 -0.00003 0.00006 0.00002 2.15831 A42 2.13460 -0.00000 -0.00000 0.00000 -0.00000 2.13460 A43 2.05671 0.00001 -0.00002 0.00006 0.00004 2.05675 A44 2.09184 -0.00001 0.00002 -0.00006 -0.00003 2.09180 A45 2.00001 -0.00001 0.00001 -0.00006 -0.00005 1.99996 A46 2.07777 -0.00001 0.00006 -0.00005 0.00001 2.07778 A47 2.20540 0.00002 -0.00007 0.00011 0.00005 2.20545 A48 2.04872 -0.00000 0.00001 -0.00002 -0.00001 2.04871 A49 2.11040 -0.00000 0.00004 -0.00004 -0.00000 2.11040 A50 2.12407 0.00001 -0.00005 0.00006 0.00001 2.12408 A51 2.06641 0.00000 -0.00002 0.00002 0.00001 2.06642 A52 2.12109 -0.00000 0.00001 -0.00002 -0.00001 2.12108 A53 2.09568 0.00000 0.00001 -0.00001 0.00000 2.09568 A54 1.92704 -0.00000 -0.00002 0.00002 0.00000 1.92704 A55 2.14407 -0.00000 0.00003 -0.00008 -0.00004 2.14403 A56 2.21205 0.00000 -0.00002 0.00006 0.00004 2.21209 A57 1.92304 0.00001 -0.00004 0.00009 0.00006 1.92310 A58 2.10539 -0.00001 -0.00002 -0.00012 -0.00014 2.10525 A59 2.25476 0.00000 0.00005 0.00003 0.00008 2.25484 A60 2.06897 0.00000 -0.00004 0.00006 0.00002 2.06898 A61 2.08490 -0.00000 0.00002 -0.00003 -0.00001 2.08490 A62 2.12931 -0.00000 0.00002 -0.00002 -0.00001 2.12931 A63 2.12535 0.00002 -0.00003 0.00009 0.00006 2.12542 A64 2.08616 -0.00001 0.00004 -0.00004 -0.00000 2.08615 A65 2.07168 -0.00001 -0.00001 -0.00005 -0.00006 2.07162 A66 2.00190 -0.00001 -0.00000 -0.00000 -0.00001 2.00190 A67 2.12291 0.00001 -0.00003 0.00005 0.00002 2.12293 A68 2.15836 0.00000 0.00004 -0.00005 -0.00001 2.15835 A69 2.11000 0.00000 0.00001 0.00001 0.00002 2.11002 A70 2.10210 0.00001 0.00003 0.00008 0.00011 2.10221 A71 2.07108 -0.00001 -0.00004 -0.00008 -0.00012 2.07096 A72 2.11088 0.00001 -0.00001 0.00006 0.00006 2.11094 A73 2.07400 -0.00000 0.00003 -0.00003 -0.00000 2.07400 A74 2.09830 -0.00001 -0.00002 -0.00004 -0.00006 2.09825 A75 2.09135 0.00000 -0.00000 0.00002 0.00001 2.09136 A76 2.09842 -0.00000 0.00000 -0.00003 -0.00003 2.09839 A77 2.09342 -0.00000 0.00000 0.00001 0.00001 2.09344 A78 2.09046 -0.00000 0.00001 -0.00003 -0.00002 2.09044 A79 2.09963 0.00000 -0.00003 0.00002 -0.00001 2.09963 A80 2.09310 -0.00000 0.00002 0.00001 0.00002 2.09312 A81 2.09201 -0.00000 -0.00000 -0.00001 -0.00001 2.09200 A82 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09500 A83 2.09619 0.00000 0.00000 0.00001 0.00001 2.09619 A84 3.14163 -0.00000 0.00006 -0.00006 -0.00000 3.14162 A85 3.14152 0.00000 0.00004 0.00000 0.00004 3.14156 D1 0.00709 -0.00000 0.00003 0.00001 0.00004 0.00712 D2 3.12063 0.00000 0.00009 0.00007 0.00017 3.12080 D3 -0.00380 0.00000 0.00005 -0.00001 0.00005 -0.00375 D4 3.13968 0.00000 0.00081 -0.00003 0.00078 3.14046 D5 -2.80547 0.00000 -0.00059 0.00063 0.00004 -2.80543 D6 -0.72627 0.00001 -0.00062 0.00066 0.00004 -0.72623 D7 1.39619 0.00000 -0.00061 0.00064 0.00003 1.39622 D8 3.11396 0.00000 -0.00018 0.00012 -0.00006 3.11389 D9 -0.00130 0.00000 0.00006 -0.00004 0.00002 -0.00128 D10 -0.98078 -0.00000 0.00014 -0.00038 -0.00023 -0.98102 D11 1.10640 0.00000 0.00011 -0.00034 -0.00023 1.10617 D12 -3.11904 -0.00000 0.00013 -0.00038 -0.00026 -3.11930 D13 2.12824 -0.00000 -0.00015 -0.00018 -0.00033 2.12791 D14 -2.06776 0.00000 -0.00018 -0.00014 -0.00033 -2.06809 D15 -0.01001 -0.00000 -0.00017 -0.00018 -0.00036 -0.01037 D16 -0.00369 0.00000 -0.00008 0.00010 0.00002 -0.00367 D17 -3.13839 -0.00000 0.00007 -0.00008 -0.00002 -3.13841 D18 -3.11544 -0.00000 0.00020 -0.00009 0.00011 -3.11532 D19 0.03305 -0.00000 0.00034 -0.00026 0.00008 0.03312 D20 -0.00824 -0.00000 -0.00011 -0.00001 -0.00011 -0.00836 D21 -3.12017 -0.00000 -0.00017 -0.00008 -0.00025 -3.12042 D22 0.00531 0.00000 0.00015 0.00000 0.00015 0.00546 D23 -3.13676 0.00000 -0.00033 0.00002 -0.00030 -3.13707 D24 0.00597 -0.00000 -0.00003 -0.00002 -0.00005 0.00591 D25 -3.14024 0.00000 -0.00002 0.00002 -0.00000 -3.14025 D26 0.00681 -0.00000 0.00005 -0.00010 -0.00005 0.00676 D27 3.14118 0.00000 -0.00010 0.00008 -0.00001 3.14117 D28 -0.00812 0.00000 -0.00001 0.00008 0.00007 -0.00805 D29 3.13820 0.00000 -0.00002 0.00003 0.00001 3.13822 D30 -0.92481 -0.00000 -0.00003 -0.00005 -0.00007 -0.92488 D31 1.24640 0.00000 0.00004 -0.00011 -0.00006 1.24634 D32 -2.98908 0.00000 -0.00004 -0.00002 -0.00006 -2.98914 D33 -2.99488 -0.00000 0.00006 -0.00013 -0.00008 -2.99495 D34 -0.82366 -0.00000 0.00013 -0.00019 -0.00006 -0.82373 D35 1.22404 -0.00000 0.00004 -0.00010 -0.00006 1.22398 D36 1.17137 0.00000 0.00000 -0.00006 -0.00005 1.17132 D37 -2.94060 0.00000 0.00007 -0.00011 -0.00004 -2.94064 D38 -0.89289 0.00000 -0.00001 -0.00003 -0.00004 -0.89294 D39 1.15738 -0.00000 0.00034 -0.00027 0.00007 1.15745 D40 -0.92728 0.00000 0.00032 -0.00023 0.00009 -0.92719 D41 -3.02729 0.00000 0.00032 -0.00024 0.00008 -3.02721 D42 -3.07511 -0.00000 0.00028 -0.00022 0.00005 -3.07505 D43 1.12341 -0.00000 0.00026 -0.00019 0.00007 1.12349 D44 -0.97659 -0.00000 0.00025 -0.00019 0.00006 -0.97654 D45 -0.96853 -0.00000 0.00033 -0.00027 0.00005 -0.96848 D46 -3.05320 0.00000 0.00031 -0.00024 0.00007 -3.05312 D47 1.12998 0.00000 0.00030 -0.00025 0.00006 1.13004 D48 -3.09952 0.00000 0.00020 -0.00013 0.00007 -3.09945 D49 0.04705 -0.00000 0.00013 -0.00008 0.00005 0.04710 D50 1.12340 0.00000 0.00021 -0.00013 0.00008 1.12348 D51 -2.01322 0.00000 0.00014 -0.00009 0.00006 -2.01317 D52 -0.98944 -0.00000 0.00016 -0.00007 0.00009 -0.98935 D53 2.15713 -0.00000 0.00010 -0.00003 0.00006 2.15719 D54 1.12819 -0.00000 0.00038 -0.00049 -0.00011 1.12807 D55 -0.97509 -0.00000 0.00040 -0.00054 -0.00014 -0.97523 D56 -3.06288 -0.00000 0.00041 -0.00053 -0.00012 -3.06300 D57 -1.07233 0.00000 0.00032 -0.00042 -0.00011 -1.07243 D58 3.10758 -0.00000 0.00034 -0.00047 -0.00014 3.10745 D59 1.01980 -0.00000 0.00035 -0.00047 -0.00012 1.01968 D60 -3.11753 0.00000 0.00036 -0.00049 -0.00012 -3.11766 D61 1.06237 -0.00000 0.00038 -0.00054 -0.00015 1.06222 D62 -1.02541 -0.00000 0.00040 -0.00053 -0.00013 -1.02555 D63 1.92853 -0.00000 -0.00067 -0.00028 -0.00095 1.92758 D64 -1.24471 -0.00000 -0.00060 -0.00021 -0.00081 -1.24552 D65 -2.17119 -0.00000 -0.00061 -0.00032 -0.00093 -2.17212 D66 0.93876 0.00000 -0.00054 -0.00025 -0.00079 0.93797 D67 -0.10913 -0.00000 -0.00060 -0.00033 -0.00093 -0.11007 D68 3.00081 -0.00000 -0.00053 -0.00025 -0.00079 3.00002 D69 -0.00126 0.00000 -0.00004 0.00004 0.00000 -0.00126 D70 3.14142 -0.00000 -0.00005 0.00004 -0.00001 3.14141 D71 3.13556 0.00000 0.00002 0.00000 0.00003 3.13559 D72 -0.00495 -0.00000 0.00001 -0.00000 0.00001 -0.00493 D73 3.14120 0.00000 0.00005 -0.00003 0.00002 3.14122 D74 0.00789 0.00000 0.00005 -0.00004 0.00001 0.00791 D75 0.00426 -0.00000 -0.00002 0.00001 -0.00001 0.00425 D76 -3.12905 0.00000 -0.00002 0.00000 -0.00001 -3.12906 D77 -3.13843 -0.00000 -0.00002 -0.00000 -0.00002 -3.13845 D78 0.00316 -0.00000 -0.00002 0.00002 -0.00001 0.00315 D79 0.00210 0.00000 -0.00001 0.00000 -0.00001 0.00210 D80 -3.13950 0.00000 -0.00001 0.00002 0.00001 -3.13949 D81 -0.00085 0.00000 0.00001 -0.00001 -0.00000 -0.00086 D82 -3.14099 0.00000 -0.00000 0.00001 0.00000 -3.14099 D83 3.13229 -0.00000 0.00001 -0.00001 0.00000 3.13230 D84 -0.00785 -0.00000 -0.00000 0.00001 0.00001 -0.00784 D85 0.00012 -0.00000 -0.00012 0.00000 -0.00012 -0.00000 D86 3.13961 -0.00000 -0.00096 0.00003 -0.00093 3.13868 D87 -3.14095 -0.00000 0.00039 -0.00002 0.00038 -3.14058 D88 -0.00146 -0.00000 -0.00045 0.00001 -0.00043 -0.00189 D89 -3.11342 -0.00000 -0.00711 -0.00004 -0.00715 -3.12057 D90 0.02851 -0.00000 -0.00714 -0.00003 -0.00717 0.02134 D91 0.02763 -0.00000 -0.00765 -0.00002 -0.00767 0.01996 D92 -3.11363 -0.00000 -0.00768 -0.00001 -0.00768 -3.12131 D93 -3.14145 0.00000 0.00001 -0.00001 -0.00000 -3.14145 D94 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00167 D95 0.00015 0.00000 0.00001 -0.00003 -0.00001 0.00014 D96 -3.13992 -0.00000 0.00001 -0.00003 -0.00002 -3.13994 D97 3.14087 -0.00000 -0.00001 0.00001 0.00000 3.14087 D98 -0.00226 0.00000 -0.00000 0.00001 0.00001 -0.00225 D99 -0.00216 -0.00000 0.00000 -0.00001 -0.00000 -0.00216 D100 3.13790 0.00000 0.00001 -0.00001 0.00000 3.13790 D101 -3.14055 -0.00000 -0.00042 -0.00003 -0.00045 -3.14100 D102 0.00302 -0.00000 -0.00097 -0.00003 -0.00100 0.00202 D103 0.00071 -0.00000 -0.00040 -0.00003 -0.00043 0.00028 D104 -3.13891 -0.00000 -0.00094 -0.00004 -0.00098 -3.13989 D105 3.14086 0.00000 0.00035 0.00003 0.00038 3.14124 D106 0.00034 -0.00000 0.00025 0.00002 0.00027 0.00061 D107 -0.00041 0.00000 0.00033 0.00003 0.00036 -0.00004 D108 -3.14093 0.00000 0.00022 0.00003 0.00025 -3.14068 D109 -0.00052 0.00000 0.00019 0.00001 0.00020 -0.00032 D110 -3.14115 0.00000 -0.00007 0.00001 -0.00006 -3.14121 D111 3.13913 0.00000 0.00073 0.00001 0.00074 3.13987 D112 -0.00150 0.00000 0.00047 0.00002 0.00048 -0.00102 D113 -0.00008 -0.00000 -0.00006 -0.00001 -0.00007 -0.00014 D114 -3.14122 -0.00000 -0.00016 -0.00001 -0.00017 -3.14138 D115 3.14043 0.00000 0.00005 -0.00000 0.00004 3.14047 D116 -0.00071 0.00000 -0.00005 -0.00000 -0.00005 -0.00076 D117 0.00002 0.00000 0.00008 0.00002 0.00010 0.00013 D118 -3.14140 0.00000 -0.00005 0.00003 -0.00001 -3.14142 D119 3.14066 0.00000 0.00035 0.00001 0.00036 3.14102 D120 -0.00077 0.00000 0.00022 0.00003 0.00024 -0.00053 D121 0.00027 -0.00000 -0.00015 -0.00002 -0.00017 0.00010 D122 -3.14148 -0.00000 -0.00002 -0.00003 -0.00005 -3.14154 D123 3.14141 -0.00000 -0.00005 -0.00002 -0.00007 3.14134 D124 -0.00034 -0.00000 0.00008 -0.00003 0.00004 -0.00030 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.031331 0.000006 NO RMS Displacement 0.004660 0.000004 NO Predicted change in Energy=-1.352037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751913 -1.714076 2.562455 2 9 0 -3.569446 -1.143971 1.731190 3 9 0 -7.010023 -1.112379 -1.439507 4 8 0 -0.873516 0.291356 -1.257822 5 7 0 -2.131517 2.040742 0.731763 6 7 0 1.550487 -1.017318 0.229551 7 7 0 -1.824293 2.743500 -0.380981 8 7 0 -3.485829 3.761379 0.752548 9 7 0 8.661765 0.927925 -1.671239 10 6 0 -1.561457 -0.209376 -0.138441 11 6 0 -0.886612 -1.561774 0.256252 12 6 0 -1.438808 0.801624 1.026415 13 6 0 -3.038221 -0.457358 -0.476404 14 6 0 -0.805396 -2.513287 -0.940623 15 6 0 0.478635 -1.382835 0.866111 16 6 0 -3.969066 -0.908041 0.461282 17 6 0 -3.519190 -0.241586 -1.770219 18 6 0 2.652457 -0.968284 1.054852 19 6 0 -5.304128 -1.135594 0.169796 20 6 0 -4.850724 -0.455831 -2.114124 21 6 0 -3.122980 2.659354 1.391510 22 6 0 2.404599 -1.315780 2.360667 23 6 0 -5.722167 -0.899817 -1.131665 24 6 0 3.949259 -0.565543 0.491050 25 6 0 -2.666746 3.762957 -0.325056 26 6 0 5.113635 -0.519944 1.273899 27 6 0 4.034981 -0.215199 -0.865062 28 6 0 6.325722 -0.137149 0.724001 29 6 0 5.242097 0.169220 -1.426905 30 6 0 6.397453 0.210659 -0.633626 31 6 0 7.645416 0.605952 -1.205482 32 1 0 -1.526744 -2.011601 1.021102 33 1 0 -0.380922 1.026794 1.183736 34 1 0 -1.860172 0.400970 1.948153 35 1 0 -0.152364 -2.100320 -1.710844 36 1 0 -1.796990 -2.677571 -1.369958 37 1 0 -0.404056 -3.479287 -0.623364 38 1 0 -1.073216 1.246417 -1.314534 39 1 0 -2.815490 0.097266 -2.522047 40 1 0 -5.989109 -1.484032 0.933501 41 1 0 -5.210409 -0.284830 -3.122484 42 1 0 -3.536204 2.282367 2.316708 43 1 0 3.087757 -1.361116 3.196689 44 1 0 -2.681164 4.529418 -1.087923 45 1 0 5.080191 -0.786422 2.324982 46 1 0 3.137040 -0.248799 -1.471430 47 1 0 7.218834 -0.106078 1.338828 48 1 0 5.296312 0.438114 -2.476523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437361 0.000000 3 F 8.753593 4.678876 0.000000 4 O 4.610672 4.273452 6.297634 0.000000 5 N 5.075850 3.634404 6.201323 2.932809 0.000000 6 N 2.562350 5.337104 8.722220 3.130607 4.812598 7 N 5.930483 4.755970 6.548288 2.772334 1.351464 8 N 7.156453 5.002718 6.401450 4.786108 2.189791 9 N 9.352545 12.863585 15.805742 9.565445 11.113403 10 C 3.861430 2.898450 5.674069 1.406061 2.478963 11 C 2.833114 3.089919 6.369750 2.393049 3.841096 12 C 3.672523 2.970130 6.386127 2.407834 1.449854 13 C 5.017880 2.372152 4.139061 2.420151 2.919295 14 C 3.916058 4.080881 6.380347 2.823345 5.029379 15 C 1.749853 4.146370 7.840218 3.023627 4.307183 16 C 5.229939 1.352045 3.591960 3.738489 3.484977 17 C 6.259602 3.616171 3.612971 2.747029 3.659860 18 C 2.537940 6.261021 9.980286 4.400869 5.660833 19 C 6.537208 2.333911 2.345309 4.868736 4.524420 20 C 7.405614 4.111161 2.355575 4.136390 4.661120 21 C 5.959261 3.844476 6.111443 4.205528 1.341993 22 C 1.711938 6.009574 10.154694 5.140272 5.873323 23 C 7.498217 3.590231 1.341090 4.994419 5.001202 24 C 3.979054 7.642215 11.141451 5.201153 6.620158 25 C 7.072683 5.396383 6.623817 4.017181 2.090302 26 C 4.702228 8.717478 12.437710 6.550863 7.703457 27 C 4.977252 8.088909 11.096262 4.950172 6.757574 28 C 6.077332 9.997124 13.545255 7.479323 8.733164 29 C 6.294724 9.452055 12.318973 6.119169 7.907757 30 C 6.766953 10.332785 13.496676 7.298159 8.829315 31 C 8.191475 11.724308 14.757686 8.524900 10.069754 32 H 2.767051 2.330159 6.076968 3.305119 4.107427 33 H 3.270558 3.895975 7.443282 2.597062 2.072909 34 H 3.416691 2.314202 6.347238 3.356156 2.059632 35 H 4.384973 4.943547 6.933768 2.538779 5.199208 36 H 4.784256 3.887242 5.443379 3.111254 5.176062 37 H 3.821214 4.584465 7.064499 3.852360 5.940641 38 H 5.208326 4.606686 6.389461 0.977363 2.436860 39 H 6.469891 4.494346 4.497693 2.325338 3.851259 40 H 6.938861 2.570354 2.609897 5.841506 5.229317 41 H 8.361254 5.195097 2.599202 4.755796 5.453722 42 H 5.866847 3.476166 6.140104 4.881732 2.131568 43 H 2.446017 6.820059 11.114016 6.185873 6.699949 44 H 8.005779 6.397170 7.119867 4.610600 3.131594 45 H 4.432936 8.677364 12.666921 7.031694 7.908219 46 H 4.910000 7.485658 10.183795 4.052402 6.152541 47 H 6.775248 10.845191 14.532452 8.508036 9.612826 48 H 7.118622 9.940297 12.446899 6.290751 8.248282 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962324 2.254256 0.000000 9 N 7.613622 10.720004 12.706976 0.000000 10 C 3.236106 2.974455 4.501552 10.399865 0.000000 11 C 2.497318 4.452043 5.944594 10.054120 1.562107 12 C 3.588792 2.429041 3.609078 10.455375 1.547273 13 C 4.676342 3.424648 4.416834 11.842142 1.535105 14 C 3.026123 5.383787 7.030149 10.099648 2.554042 15 C 1.299107 4.887265 6.495600 8.873634 2.558927 16 C 5.525496 4.317778 4.703386 12.940491 2.577670 17 C 5.504768 3.703161 4.731723 12.237370 2.548815 18 C 1.377630 5.990012 7.754976 6.865782 4.444880 19 C 6.855896 5.240226 5.256059 14.237053 3.867878 20 C 6.839853 4.732736 5.278788 13.590375 3.844912 21 C 6.058825 2.198953 1.324534 12.298719 3.606760 22 C 2.315220 6.471315 7.941079 7.774484 4.816562 23 C 7.399880 5.388015 5.502565 14.509627 4.332980 24 C 2.454911 6.711490 8.606460 5.395707 5.557976 25 C 6.398725 1.323688 1.353562 11.755203 4.127459 26 C 3.746207 7.843694 9.620411 4.833156 6.829934 27 C 2.830950 6.581741 8.659816 4.833610 5.643414 28 C 4.880783 8.714463 10.557740 3.511218 7.934520 29 C 4.216598 7.593071 9.686605 3.511333 6.934826 30 C 5.074059 8.606754 10.592844 2.591953 7.985354 31 C 6.468576 9.742910 11.734360 1.163427 9.304291 32 H 3.329341 4.966423 6.102249 10.940532 2.143306 33 H 2.969715 2.734728 4.159847 9.483187 2.161003 34 H 4.074031 3.303573 3.919768 11.139517 2.194454 35 H 2.799594 5.294003 7.179123 9.319909 2.834371 36 H 4.064539 5.510611 6.986938 11.066884 2.768411 37 H 3.257145 6.387401 7.988598 10.134627 3.502434 38 H 3.793747 1.917523 4.051983 9.746719 1.934143 39 H 5.279711 3.545305 4.959642 11.538685 2.710758 40 H 7.586757 6.078288 5.814938 15.074825 4.730530 41 H 7.581715 5.305884 5.861899 14.000504 4.714346 42 H 6.412377 3.228128 2.153279 12.904600 4.016986 43 H 3.359361 7.333200 8.684803 7.746354 5.836505 44 H 7.099922 2.103213 2.150513 11.915245 4.960991 45 H 4.111320 8.213067 9.825057 5.633511 7.107244 46 H 2.449716 5.895571 8.055433 5.652184 4.884085 47 H 5.847308 9.636180 11.396962 3.494526 8.904297 48 H 4.844824 7.772329 9.929601 3.494950 7.274260 11 12 13 14 15 11 C 0.000000 12 C 2.546315 0.000000 13 C 2.527042 2.530143 0.000000 14 C 1.531171 3.906288 3.070481 0.000000 15 C 1.505937 2.911039 3.876484 2.488161 0.000000 16 C 3.157677 3.105565 1.396009 3.814572 4.491254 17 C 3.574906 3.638330 1.397085 3.635043 4.922936 18 C 3.676276 4.457783 5.915201 4.280853 2.221031 19 C 4.438868 4.407642 2.451920 4.834217 5.829780 20 C 4.749314 4.804722 2.442805 4.687741 6.176019 21 C 4.909997 2.533948 3.634581 6.129132 5.439391 22 C 3.914224 4.586438 6.197592 4.757794 2.438756 23 C 5.074159 5.089143 2.797982 5.178264 6.532562 24 C 4.943000 5.584534 7.054966 5.333867 3.585229 25 C 5.644427 3.479051 4.239335 6.575317 6.147478 26 C 6.174462 6.688968 8.337879 6.626647 4.732240 27 C 5.224240 5.879964 7.088010 5.358747 4.124067 28 C 7.366553 7.826920 9.446001 7.698691 5.979996 29 C 6.587142 7.145152 8.358213 6.633588 5.509752 30 C 7.549238 8.031933 9.460597 7.706826 6.310375 31 C 8.923631 9.356429 10.761146 9.011993 7.720720 32 H 1.094125 2.814605 2.634911 2.149511 2.107348 33 H 2.795825 1.092966 3.466989 4.150333 2.577992 34 H 2.768160 1.089804 2.828957 4.236800 3.134134 35 H 2.167630 4.191515 3.542787 1.090978 2.748389 36 H 2.172177 4.239776 2.696005 1.092967 3.443082 37 H 2.164126 4.703050 4.011543 1.093107 2.718968 38 H 3.223062 2.410713 2.732500 3.787732 3.751856 39 H 3.767218 3.870782 2.131167 3.654637 4.951927 40 H 5.147834 5.092947 3.427774 5.607369 6.468887 41 H 5.633974 5.711280 3.427814 5.397285 7.034183 42 H 5.103258 2.873418 3.944054 6.408262 5.626445 43 H 4.947933 5.466015 7.199722 5.796679 3.498512 44 H 6.490751 4.462098 5.036803 7.289712 6.982645 45 H 6.362668 6.834143 8.594455 6.948839 4.863983 46 H 4.571495 5.317989 6.258389 4.577386 3.717157 47 H 8.305978 8.710699 10.422363 8.682098 6.876325 48 H 7.049550 7.600299 8.617818 6.949863 6.139956 16 17 18 19 20 16 C 0.000000 17 C 2.371950 0.000000 18 C 6.648347 6.826299 0.000000 19 C 1.385329 2.783686 8.007407 0.000000 20 C 2.759444 1.391817 8.161051 2.425683 0.000000 21 C 3.782524 4.309173 6.828526 4.544405 4.997894 22 C 6.663147 7.301329 1.373804 8.016038 8.567554 23 C 2.368736 2.386237 8.655627 1.387137 1.386276 24 C 7.925784 7.809995 1.470295 9.276493 9.178163 25 C 4.912492 4.341834 7.251394 5.585379 5.076287 26 C 9.127235 9.158046 2.511252 10.494182 10.524793 27 C 8.142726 7.608253 2.482857 9.441240 8.976292 28 C 10.326953 10.156493 3.780625 11.685780 11.535574 29 C 9.464210 8.777630 3.762881 10.745923 10.135482 30 C 10.484036 9.991806 4.273857 11.806137 11.364751 31 C 11.830742 11.210962 5.702365 13.138305 12.574042 32 H 2.737915 3.859309 4.307595 3.969980 4.826894 33 H 4.140085 4.492591 3.632951 5.471925 5.749191 34 H 2.893393 4.122076 4.799652 4.169462 5.116600 35 H 4.550481 3.846289 4.098488 5.568498 4.994154 36 H 3.347028 3.010018 5.347798 4.128990 3.849053 37 H 4.527368 4.637030 4.296954 5.489327 5.580011 38 H 4.022581 2.899068 4.939589 5.077187 4.219782 39 H 3.352854 1.084094 6.620276 3.867723 2.148138 40 H 2.152983 3.867076 8.657794 1.083446 3.411911 41 H 3.843527 2.165805 8.929833 3.401718 1.084161 42 H 3.716003 4.803500 7.103417 4.406500 5.371961 43 H 7.581984 8.341180 2.220646 8.923938 9.593944 44 H 5.798680 4.891861 7.953850 6.368214 5.532882 45 H 9.239979 9.540277 2.745941 10.611353 10.882924 46 H 7.393695 6.662937 2.671064 8.644845 8.016253 47 H 11.250881 11.179880 4.655732 12.619474 12.558640 48 H 9.812749 8.869833 4.630176 11.038518 10.192782 21 22 23 24 25 21 C 0.000000 22 C 6.877143 0.000000 23 C 5.078375 8.855153 0.000000 24 C 7.824790 2.538562 9.812310 0.000000 25 C 2.091097 7.663239 5.632733 7.948174 0.000000 26 C 8.829699 3.025441 11.106109 1.403818 9.024092 27 C 8.036888 3.778194 9.784770 1.403256 7.812201 28 C 9.876435 4.409427 12.213795 2.425977 9.857780 29 C 9.171627 4.960073 11.020213 2.426903 8.756644 30 C 10.036728 5.219069 12.180574 2.803754 9.740315 31 C 11.265841 6.623943 13.452325 4.232280 10.820468 32 H 4.950050 4.211183 4.844795 5.688467 6.037986 33 H 3.198016 3.825173 6.132032 4.665385 3.871438 34 H 2.646665 4.615807 5.108065 6.066859 4.137753 35 H 6.411213 4.871423 5.727073 4.901753 6.528441 36 H 6.153595 5.781469 4.315577 6.398702 6.582454 37 H 7.009649 4.633977 5.932482 5.355667 7.593343 38 H 3.677036 5.671610 5.123720 5.636363 3.138690 39 H 4.687726 7.286078 3.372849 7.435045 4.276235 40 H 5.058866 8.515836 2.162748 9.990523 6.336636 41 H 5.779422 9.440135 2.145568 9.850683 5.538990 42 H 1.081141 6.945628 5.176487 8.214364 3.150717 43 H 7.615517 1.080599 9.826607 2.948831 8.471902 44 H 3.136866 8.480809 6.223039 8.509659 1.081498 45 H 8.946326 2.727688 11.342495 2.165895 9.366674 46 H 7.472726 4.044735 8.889591 2.147406 7.147888 47 H 10.705302 5.067977 13.198593 3.408806 10.745354 48 H 9.527857 5.902249 11.180589 3.410039 8.893463 26 27 28 29 30 26 C 0.000000 27 C 2.414854 0.000000 28 C 1.384946 2.789033 0.000000 29 C 2.790304 1.385848 2.427860 0.000000 30 C 2.412596 2.411678 1.403305 1.402090 0.000000 31 C 3.718183 3.718254 2.452895 2.452693 1.428526 32 H 6.810550 6.141455 8.078556 7.521033 8.394609 33 H 5.708825 5.023974 6.822403 6.258532 7.065072 34 H 7.066589 6.560996 8.294395 7.866826 8.653910 35 H 6.255959 4.669356 7.193616 5.859321 7.028593 36 H 7.707274 6.350597 8.764523 7.593169 8.719687 37 H 6.542341 5.515228 7.633819 6.770253 7.737979 38 H 6.935211 5.332169 7.798344 6.407508 7.572802 39 H 8.812558 7.054941 9.703274 8.131988 9.405174 40 H 11.149721 10.262902 12.390039 11.595032 12.599793 41 H 11.223607 9.517250 12.161397 10.598870 11.882020 42 H 9.152055 8.583958 10.278539 9.774385 10.567591 43 H 2.916997 4.325296 4.254022 5.325480 5.300554 44 H 9.582962 8.226036 10.304558 9.050100 10.063764 45 H 1.084852 3.405164 2.129799 3.875064 3.388615 46 H 3.393712 1.084024 3.872993 2.146622 3.397544 47 H 2.146477 3.873752 1.084724 3.410653 2.159991 48 H 3.875166 2.148157 3.410860 1.084869 2.158823 31 32 33 34 35 31 C 0.000000 32 H 9.794783 0.000000 33 H 8.384961 3.251340 0.000000 34 H 10.017167 2.605973 1.778812 0.000000 35 H 8.269502 3.059464 4.267280 4.749875 0.000000 36 H 9.998380 2.496741 4.716877 4.526728 1.776011 37 H 9.045553 2.473620 4.854989 4.877434 1.774123 38 H 8.742804 4.034299 2.601704 3.461099 3.493663 39 H 10.555693 4.319964 4.530340 4.581217 3.546784 40 H 13.958637 4.494297 6.149686 4.650900 6.437388 41 H 13.028455 5.806929 6.602109 6.116025 5.556308 42 H 11.842501 4.914742 3.579930 2.546483 6.846861 43 H 6.634811 5.142950 4.667529 5.398684 5.926946 44 H 11.047428 6.968903 4.766543 5.189978 7.122941 45 H 4.580749 6.844908 5.866340 7.051279 6.737495 46 H 4.596387 5.574144 4.588366 6.089982 3.782278 47 H 2.676279 8.956401 7.685294 9.113546 8.222655 48 H 2.676192 8.049135 6.780488 8.413940 6.059536 36 37 38 39 40 36 H 0.000000 37 H 1.772122 0.000000 38 H 3.990565 4.822631 0.000000 39 H 3.172440 4.712934 2.411256 0.000000 40 H 4.929942 6.131696 6.055991 4.951079 0.000000 41 H 4.521945 6.288974 4.767575 2.498432 4.300636 42 H 6.420076 7.186866 4.508373 5.357952 4.702741 43 H 6.815283 5.592156 6.668138 8.347404 9.355567 44 H 7.266499 8.339089 3.662642 4.660336 7.154736 45 H 8.032723 6.783894 7.432559 9.306792 11.178206 46 H 5.500353 4.867713 4.470632 6.054434 9.518199 47 H 9.758851 8.563713 8.810657 10.753388 13.285813 48 H 7.826040 7.160616 6.524911 8.119087 11.945026 41 42 43 44 45 41 H 0.000000 42 H 6.243259 0.000000 43 H 10.485700 7.610926 0.000000 44 H 5.806333 4.167955 9.291757 0.000000 45 H 11.654310 9.146573 2.249431 10.007233 0.000000 46 H 8.509242 8.080160 4.799064 7.538564 4.298560 47 H 13.206867 11.060369 4.700273 11.197630 2.451360 48 H 10.551356 10.217126 6.348250 9.072326 4.959904 46 47 48 46 H 0.000000 47 H 4.957717 0.000000 48 H 2.478813 4.306871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741214 0.0622864 0.0594931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2261090645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000006 -0.000189 0.000031 Rot= 1.000000 -0.000105 -0.000015 0.000029 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 764. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977096 A.U. after 7 cycles NFock= 7 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 0.000002828 -0.000001203 0.000002896 2 9 0.000000717 -0.000003712 -0.000000509 3 9 -0.000011483 0.000000783 -0.000004461 4 8 -0.000008357 0.000004371 0.000002573 5 7 -0.000013113 0.000014946 0.000004643 6 7 -0.000010530 -0.000006144 0.000003459 7 7 -0.000002099 0.000001326 0.000006198 8 7 0.000006488 0.000005415 0.000008438 9 7 -0.000006855 -0.000000428 0.000004715 10 6 0.000001388 -0.000009170 0.000004905 11 6 0.000003719 0.000005861 -0.000007003 12 6 0.000003316 -0.000006489 -0.000007927 13 6 0.000000220 0.000000872 0.000005477 14 6 -0.000002560 0.000009110 0.000003527 15 6 0.000003578 0.000001014 -0.000013972 16 6 0.000017142 0.000001724 -0.000002352 17 6 0.000001818 0.000003721 0.000002193 18 6 0.000013949 0.000006938 0.000001638 19 6 -0.000022558 -0.000000412 -0.000017920 20 6 -0.000000207 0.000002980 -0.000003078 21 6 0.000007301 -0.000012406 0.000000281 22 6 -0.000000942 -0.000007448 -0.000006010 23 6 0.000016903 -0.000001120 0.000019054 24 6 -0.000006079 -0.000001606 -0.000006003 25 6 0.000001133 -0.000007523 -0.000003870 26 6 -0.000007955 -0.000002686 -0.000007554 27 6 -0.000000659 -0.000003532 0.000016352 28 6 -0.000000187 0.000003205 -0.000015954 29 6 0.000003483 0.000002820 0.000001050 30 6 -0.000000676 -0.000002113 0.000011607 31 6 0.000012554 0.000007128 -0.000010954 32 1 -0.000000958 -0.000006867 -0.000000823 33 1 -0.000000686 0.000001672 0.000003175 34 1 -0.000000424 -0.000005518 0.000003628 35 1 -0.000001239 0.000000855 -0.000002041 36 1 -0.000003294 0.000000360 -0.000004724 37 1 0.000002339 -0.000001565 -0.000005529 38 1 0.000005609 0.000002765 0.000002438 39 1 -0.000001640 0.000002472 -0.000000756 40 1 0.000004548 -0.000000993 0.000000979 41 1 0.000001159 0.000003593 0.000002490 42 1 -0.000002645 -0.000004227 0.000004976 43 1 0.000002061 -0.000002115 -0.000003946 44 1 -0.000001961 0.000002901 0.000007364 45 1 -0.000004659 -0.000003803 0.000004254 46 1 -0.000000824 0.000002618 -0.000003546 47 1 0.000000285 -0.000001093 -0.000001310 48 1 0.000000051 0.000002723 0.000001933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022558 RMS 0.000006438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013901 RMS 0.000003611 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 23 24 DE= -1.03D-07 DEPred=-1.35D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.52D-02 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00033 0.00136 0.00248 0.00340 0.00475 Eigenvalues --- 0.00675 0.00971 0.01292 0.01433 0.01484 Eigenvalues --- 0.01781 0.01801 0.01813 0.02023 0.02053 Eigenvalues --- 0.02062 0.02127 0.02130 0.02159 0.02171 Eigenvalues --- 0.02172 0.02174 0.02191 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02281 Eigenvalues --- 0.02459 0.02503 0.02516 0.02867 0.03805 Eigenvalues --- 0.03873 0.04833 0.04872 0.04969 0.05396 Eigenvalues --- 0.05585 0.05645 0.05682 0.05897 0.06095 Eigenvalues --- 0.06702 0.07940 0.08899 0.09336 0.12597 Eigenvalues --- 0.14557 0.15358 0.15967 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16027 Eigenvalues --- 0.16069 0.16104 0.16172 0.16662 0.17202 Eigenvalues --- 0.17798 0.18652 0.19913 0.21435 0.22048 Eigenvalues --- 0.22546 0.22765 0.23440 0.23869 0.24002 Eigenvalues --- 0.24372 0.24504 0.24795 0.24900 0.25008 Eigenvalues --- 0.25055 0.25748 0.25893 0.26040 0.26401 Eigenvalues --- 0.27415 0.28004 0.29233 0.30461 0.31423 Eigenvalues --- 0.31852 0.32634 0.33140 0.34064 0.34439 Eigenvalues --- 0.34462 0.34495 0.34597 0.34821 0.35183 Eigenvalues --- 0.35400 0.35408 0.35461 0.35478 0.35524 Eigenvalues --- 0.35546 0.35616 0.35880 0.36016 0.36709 Eigenvalues --- 0.37509 0.40454 0.41431 0.41904 0.42577 Eigenvalues --- 0.42805 0.43160 0.44649 0.45521 0.46165 Eigenvalues --- 0.46502 0.46886 0.47280 0.47518 0.47560 Eigenvalues --- 0.48071 0.48334 0.49594 0.51969 0.52808 Eigenvalues --- 0.53203 0.53696 0.56054 0.57132 0.61602 Eigenvalues --- 0.63998 0.66769 1.26847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.55856535D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42259 -0.89511 0.38085 0.17427 -0.08260 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131464 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30674 0.00000 0.00003 -0.00001 0.00003 3.30677 R2 3.23509 -0.00000 -0.00003 0.00003 -0.00000 3.23509 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53429 0.00001 0.00001 0.00000 0.00002 2.53431 R5 2.65707 -0.00000 -0.00000 -0.00000 -0.00000 2.65707 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55390 -0.00000 -0.00001 0.00000 -0.00001 2.55389 R8 2.73983 0.00001 0.00002 -0.00000 0.00002 2.73985 R9 2.53600 -0.00001 -0.00001 0.00000 -0.00001 2.53599 R10 2.45496 -0.00001 0.00000 -0.00001 -0.00001 2.45495 R11 2.60334 0.00001 0.00002 -0.00002 0.00000 2.60335 R12 2.50141 -0.00001 -0.00001 0.00000 -0.00001 2.50140 R13 2.50301 0.00000 0.00002 -0.00002 0.00000 2.50301 R14 2.55786 0.00000 0.00002 -0.00002 0.00000 2.55786 R15 2.19856 -0.00001 0.00001 -0.00001 -0.00001 2.19855 R16 2.95195 -0.00001 -0.00000 -0.00000 -0.00001 2.95194 R17 2.92392 -0.00001 -0.00000 -0.00001 -0.00001 2.92391 R18 2.90093 -0.00001 -0.00002 0.00000 -0.00002 2.90091 R19 2.89349 -0.00001 -0.00001 -0.00000 -0.00002 2.89348 R20 2.84581 -0.00000 -0.00001 0.00000 -0.00001 2.84580 R21 2.06760 0.00000 -0.00000 0.00001 0.00001 2.06760 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05943 0.00000 -0.00000 0.00001 0.00001 2.05944 R24 2.63808 -0.00001 -0.00002 0.00001 -0.00001 2.63806 R25 2.64011 -0.00000 0.00001 -0.00001 0.00000 2.64011 R26 2.06165 -0.00000 0.00000 -0.00000 -0.00000 2.06165 R27 2.06541 0.00000 0.00000 0.00000 0.00001 2.06541 R28 2.06567 0.00000 0.00000 0.00000 0.00001 2.06568 R29 2.61789 0.00001 0.00002 0.00001 0.00002 2.61791 R30 2.63015 -0.00000 -0.00001 0.00000 -0.00000 2.63015 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00001 -0.00000 -0.00001 -0.00001 2.59610 R33 2.77846 -0.00001 -0.00002 -0.00001 -0.00003 2.77842 R34 2.62131 -0.00001 -0.00002 -0.00001 -0.00002 2.62128 R35 2.04742 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61968 0.00000 0.00001 -0.00001 0.00001 2.61969 R37 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04306 0.00000 -0.00000 0.00001 0.00000 2.04306 R39 2.04204 -0.00000 0.00001 -0.00001 0.00001 2.04204 R40 2.65283 -0.00001 -0.00000 -0.00002 -0.00002 2.65281 R41 2.65177 -0.00001 -0.00001 -0.00001 -0.00002 2.65175 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61717 0.00001 0.00001 -0.00000 0.00001 2.61718 R44 2.05007 0.00001 -0.00001 0.00002 0.00001 2.05009 R45 2.61887 0.00001 0.00001 -0.00000 0.00001 2.61888 R46 2.04851 0.00000 0.00001 0.00000 0.00001 2.04852 R47 2.65186 -0.00001 -0.00001 -0.00001 -0.00002 2.65184 R48 2.04983 -0.00000 -0.00000 0.00001 0.00000 2.04983 R49 2.64957 -0.00000 0.00000 -0.00000 0.00000 2.64957 R50 2.05010 -0.00000 -0.00001 0.00000 -0.00000 2.05010 R51 2.69952 0.00001 0.00000 0.00001 0.00002 2.69954 A1 1.56325 -0.00000 0.00000 -0.00001 -0.00001 1.56325 A2 1.86944 0.00001 0.00001 0.00001 0.00002 1.86946 A3 2.09802 -0.00001 0.00002 -0.00003 -0.00001 2.09801 A4 1.91031 0.00000 0.00000 0.00001 0.00001 1.91032 A5 2.27449 0.00000 -0.00001 0.00002 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00002 -0.00002 -0.00001 1.79365 A8 1.79184 0.00000 -0.00001 0.00000 -0.00001 1.79184 A9 1.87350 0.00000 -0.00001 -0.00000 -0.00001 1.87349 A10 1.90484 -0.00000 0.00002 -0.00004 -0.00002 1.90482 A11 1.93150 0.00000 0.00001 -0.00002 -0.00000 1.93150 A12 1.91902 0.00001 0.00000 0.00004 0.00004 1.91906 A13 1.90854 -0.00000 -0.00001 0.00001 0.00000 1.90855 A14 1.92575 -0.00000 -0.00002 0.00000 -0.00001 1.92574 A15 1.94273 -0.00000 0.00000 -0.00002 -0.00002 1.94271 A16 1.97262 -0.00000 -0.00001 0.00001 -0.00000 1.97262 A17 1.85439 0.00000 0.00001 0.00002 0.00003 1.85442 A18 1.92017 0.00000 -0.00000 0.00002 0.00002 1.92018 A19 1.89861 -0.00000 -0.00002 -0.00000 -0.00002 1.89859 A20 1.87147 -0.00000 0.00002 -0.00002 0.00000 1.87147 A21 1.94718 -0.00000 -0.00000 -0.00001 -0.00001 1.94717 A22 1.89191 -0.00000 -0.00000 -0.00002 -0.00002 1.89189 A23 1.87692 0.00000 -0.00001 0.00002 0.00001 1.87692 A24 1.89621 0.00000 0.00003 -0.00001 0.00002 1.89623 A25 1.94537 0.00000 -0.00000 0.00001 0.00001 1.94538 A26 1.90523 -0.00000 -0.00002 0.00001 -0.00000 1.90522 A27 2.14805 -0.00000 0.00000 -0.00000 0.00000 2.14805 A28 2.10612 0.00000 0.00000 -0.00001 -0.00000 2.10611 A29 2.02901 0.00000 -0.00001 0.00001 -0.00000 2.02901 A30 1.92663 0.00000 0.00003 -0.00003 0.00000 1.92664 A31 1.93087 0.00000 0.00001 -0.00001 0.00000 1.93087 A32 1.91960 0.00000 -0.00001 0.00002 0.00001 1.91961 A33 1.89930 -0.00000 -0.00001 0.00001 -0.00000 1.89930 A34 1.89615 -0.00000 -0.00002 0.00001 -0.00001 1.89614 A35 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0.00002 -0.00013 D114 -3.14138 -0.00000 0.00005 -0.00001 0.00005 -3.14134 D115 3.14047 0.00000 -0.00002 0.00000 -0.00002 3.14046 D116 -0.00076 -0.00000 0.00001 -0.00000 0.00001 -0.00075 D117 0.00013 0.00000 -0.00002 -0.00000 -0.00002 0.00010 D118 -3.14142 0.00000 0.00003 -0.00000 0.00003 -3.14139 D119 3.14102 0.00000 -0.00012 0.00001 -0.00011 3.14091 D120 -0.00053 0.00000 -0.00007 0.00001 -0.00006 -0.00059 D121 0.00010 -0.00000 0.00004 0.00000 0.00005 0.00015 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14134 -0.00000 0.00001 0.00001 0.00002 3.14136 D124 -0.00030 -0.00000 -0.00003 0.00001 -0.00003 -0.00033 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.008830 0.000006 NO RMS Displacement 0.001315 0.000004 NO Predicted change in Energy=-1.597315D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751958 -1.713231 2.562878 2 9 0 -3.569483 -1.144037 1.731275 3 9 0 -7.009920 -1.112885 -1.439589 4 8 0 -0.873497 0.291159 -1.257750 5 7 0 -2.131688 2.040877 0.731330 6 7 0 1.550524 -1.017402 0.229684 7 7 0 -1.824462 2.743310 -0.381614 8 7 0 -3.485837 3.761638 0.751750 9 7 0 8.661822 0.927911 -1.671217 10 6 0 -1.561481 -0.209410 -0.138323 11 6 0 -0.886596 -1.561705 0.256630 12 6 0 -1.438970 0.801834 1.026327 13 6 0 -3.038204 -0.457516 -0.476332 14 6 0 -0.805420 -2.513446 -0.940056 15 6 0 0.478664 -1.382604 0.866402 16 6 0 -3.969055 -0.908210 0.461333 17 6 0 -3.519126 -0.241872 -1.770186 18 6 0 2.652500 -0.968079 1.054961 19 6 0 -5.304099 -1.135880 0.169800 20 6 0 -4.850627 -0.456238 -2.114135 21 6 0 -3.123074 2.659725 1.390957 22 6 0 2.404640 -1.315012 2.360919 23 6 0 -5.722086 -0.900221 -1.131686 24 6 0 3.949294 -0.565515 0.491061 25 6 0 -2.666866 3.762817 -0.325941 26 6 0 5.114173 -0.522440 1.273284 27 6 0 4.034520 -0.212784 -0.864452 28 6 0 6.326264 -0.139627 0.723393 29 6 0 5.241639 0.171649 -1.426289 30 6 0 6.397494 0.210664 -0.633612 31 6 0 7.645462 0.605955 -1.205478 32 1 0 -1.526687 -2.011418 1.021588 33 1 0 -0.381111 1.027091 1.183708 34 1 0 -1.860410 0.401365 1.948116 35 1 0 -0.152536 -2.100560 -1.710445 36 1 0 -1.797050 -2.677939 -1.369234 37 1 0 -0.403916 -3.479337 -0.622665 38 1 0 -1.073169 1.246218 -1.314614 39 1 0 -2.815424 0.096969 -2.522017 40 1 0 -5.989068 -1.484319 0.933513 41 1 0 -5.210272 -0.285333 -3.122523 42 1 0 -3.536293 2.283010 2.316271 43 1 0 3.087782 -1.359757 3.196990 44 1 0 -2.681272 4.529086 -1.089003 45 1 0 5.081114 -0.791095 2.323832 46 1 0 3.136197 -0.244502 -1.470364 47 1 0 7.219778 -0.110534 1.337734 48 1 0 5.295470 0.442444 -2.475435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437386 0.000000 3 F 8.753679 4.678884 0.000000 4 O 4.610518 4.273453 6.297626 0.000000 5 N 5.075757 3.634669 6.201311 2.932745 0.000000 6 N 2.562358 5.337160 8.722201 3.130602 4.812837 7 N 5.930322 4.756139 6.548170 2.772182 1.351459 8 N 7.156345 5.003210 6.401727 4.786088 2.189785 9 N 9.352494 12.863699 15.805759 9.565496 11.113540 10 C 3.861342 2.898447 5.674068 1.406061 2.478955 11 C 2.833125 3.089807 6.369748 2.393037 3.841118 12 C 3.672425 2.970261 6.386108 2.407811 1.449865 13 C 5.017862 2.372150 4.139070 2.420141 2.919278 14 C 3.916160 4.080605 6.380198 2.823362 5.029351 15 C 1.749867 4.146373 7.840232 3.023548 4.307250 16 C 5.229963 1.352045 3.591971 3.738477 3.485101 17 C 6.259593 3.616168 3.612977 2.747011 3.659714 18 C 2.537937 6.261105 9.980286 4.400792 5.661008 19 C 6.537276 2.333916 2.345311 4.868734 4.524521 20 C 7.405635 4.111153 2.355577 4.136370 4.660996 21 C 5.959196 3.844958 6.111640 4.205514 1.341987 22 C 1.711936 6.009645 10.154735 5.140110 5.873314 23 C 7.498268 3.590222 1.341099 4.994406 5.001184 24 C 3.979025 7.642305 11.141427 5.201109 6.620373 25 C 7.072534 5.396673 6.623806 4.017070 2.090291 26 C 4.702122 8.717913 12.437923 6.551356 7.704986 27 C 4.977263 8.088627 11.095973 4.949472 6.756302 28 C 6.077239 9.997524 13.545462 7.479777 8.734507 29 C 6.294717 9.451831 12.318721 6.118625 7.906660 30 C 6.766904 10.332885 13.496671 7.298173 8.829478 31 C 8.191431 11.724418 14.757691 8.524934 10.069900 32 H 2.767076 2.330026 6.077055 3.305132 4.107477 33 H 3.270370 3.896068 7.443272 2.597067 2.072903 34 H 3.416710 2.314350 6.347200 3.356146 2.059651 35 H 4.385136 4.943268 6.933439 2.538707 5.199115 36 H 4.784308 3.886841 5.443193 3.111418 5.176058 37 H 3.821368 4.584264 7.064471 3.852334 5.940645 38 H 5.208106 4.606771 6.389523 0.977364 2.436766 39 H 6.469868 4.494352 4.497688 2.325330 3.851044 40 H 6.938923 2.570332 2.609926 5.841492 5.229461 41 H 8.361271 5.195086 2.599200 4.755769 5.453542 42 H 5.866844 3.476776 6.140413 4.881760 2.131569 43 H 2.446041 6.820119 11.114063 6.185625 6.699750 44 H 8.005612 6.397437 7.119827 4.610482 3.131587 45 H 4.432728 8.678048 12.667281 7.032524 7.910793 46 H 4.910071 7.485038 10.183257 4.050899 6.149879 47 H 6.775125 10.845790 14.532809 8.508760 9.614895 48 H 7.118640 9.939855 12.446472 6.289817 8.246272 6 7 8 9 10 6 N 0.000000 7 N 5.089908 0.000000 8 N 6.962522 2.254257 0.000000 9 N 7.613687 10.720117 12.706943 0.000000 10 C 3.236179 2.974374 4.501621 10.399961 0.000000 11 C 2.497308 4.451977 5.944677 10.054207 1.562102 12 C 3.589057 2.429038 3.609086 10.455555 1.547266 13 C 4.676361 3.424532 4.416992 11.842203 1.535095 14 C 3.026038 5.383659 7.030186 10.099812 2.554014 15 C 1.299102 4.887238 6.495663 8.873673 2.558916 16 C 5.525516 4.317804 4.703756 12.940563 2.577658 17 C 5.504750 3.702881 4.731740 12.237389 2.548805 18 C 1.377632 5.990104 7.755085 6.865768 4.444901 19 C 6.855908 5.240233 5.256465 14.237118 3.867877 20 C 6.839819 4.732484 5.278866 13.590376 3.844898 21 C 6.059071 2.198951 1.324536 12.298775 3.606827 22 C 2.315221 6.471226 7.941002 7.774391 4.816501 23 C 7.399859 5.387893 5.502824 14.509651 4.332969 24 C 2.454917 6.711642 8.606589 5.395710 5.558019 25 C 6.398874 1.323684 1.353563 11.755239 4.127428 26 C 3.746156 7.845283 9.622136 4.833159 6.830445 27 C 2.831038 6.580219 8.658170 4.833631 5.642916 28 C 4.880772 8.715888 10.559262 3.511214 7.934983 29 C 4.216683 7.591743 9.685076 3.511350 6.934443 30 C 5.074105 8.606878 10.592869 2.591959 7.985427 31 C 6.468636 9.743023 11.734347 1.163424 9.304378 32 H 3.329325 4.966395 6.102398 10.940593 2.143324 33 H 2.970072 2.734758 4.159767 9.483410 2.161013 34 H 4.074356 3.303580 3.919789 11.139757 2.194454 35 H 2.799597 5.293789 7.179043 9.320198 2.834280 36 H 4.064502 5.510543 6.987040 11.067130 2.768442 37 H 3.256909 6.387283 7.988678 10.134639 3.502424 38 H 3.793757 1.917346 4.051934 9.746719 1.934156 39 H 5.279695 3.544919 4.959516 11.538696 2.710763 40 H 7.586754 6.078350 5.815433 15.074882 4.730513 41 H 7.581660 5.305560 5.861881 14.000473 4.714328 42 H 6.412665 3.228130 2.153280 12.904665 4.017097 43 H 3.359356 7.332919 8.684489 7.746147 5.836374 44 H 7.100039 2.103216 2.150505 11.915252 4.960954 45 H 4.111173 8.215743 9.828096 5.633548 7.108069 46 H 2.449877 5.892413 8.052222 5.652206 4.883006 47 H 5.847276 9.638405 11.399442 3.494516 8.905001 48 H 4.844940 7.769910 9.926889 3.494964 7.273568 11 12 13 14 15 11 C 0.000000 12 C 2.546344 0.000000 13 C 2.527031 2.530117 0.000000 14 C 1.531162 3.906293 3.070377 0.000000 15 C 1.505933 2.911127 3.876478 2.488165 0.000000 16 C 3.157611 3.105607 1.396002 3.814349 4.491251 17 C 3.574935 3.638249 1.397085 3.635020 4.922925 18 C 3.676266 4.457975 5.915205 4.280825 2.221025 19 C 4.438828 4.407675 2.451926 4.834003 5.829792 20 C 4.749329 4.804649 2.442801 4.687672 6.176010 21 C 4.910092 2.533954 3.634716 6.129179 5.439494 22 C 3.914221 4.586448 6.197567 4.757852 2.438756 23 C 5.074145 5.089115 2.797981 5.178110 6.532561 24 C 4.942994 5.584759 7.054973 5.333838 3.585218 25 C 5.644404 3.479049 4.239306 6.575226 6.147471 26 C 6.174373 6.690169 8.338262 6.626051 4.732164 27 C 5.224346 5.879080 7.087591 5.359456 4.124130 28 C 7.366514 7.827961 9.446357 7.698246 5.979956 29 C 6.587260 7.144437 8.357874 6.634235 5.509815 30 C 7.549290 8.032125 9.460634 7.706921 6.310395 31 C 8.923706 9.356614 10.761196 9.012132 7.720755 32 H 1.094128 2.814623 2.634968 2.149489 2.107349 33 H 2.795864 1.092966 3.466978 4.150399 2.578086 34 H 2.768227 1.089809 2.828926 4.236822 3.134312 35 H 2.167624 4.191505 3.542557 1.090977 2.748457 36 H 2.172174 4.239782 2.695926 1.092970 3.443086 37 H 2.164129 4.703077 4.011520 1.093110 2.718926 38 H 3.223050 2.410662 2.732543 3.787750 3.751762 39 H 3.767288 3.870685 2.131176 3.654721 4.951923 40 H 5.147755 5.092986 3.427767 5.607101 6.468880 41 H 5.634002 5.711183 3.427806 5.397256 7.034168 42 H 5.103416 2.873431 3.944262 6.408379 5.626609 43 H 4.947947 5.465870 7.199655 5.796824 3.498522 44 H 6.490711 4.462100 5.036761 7.289599 6.982612 45 H 6.362447 6.836113 8.595087 6.947714 4.863798 46 H 4.571695 5.316054 6.257532 4.578829 3.717288 47 H 8.305901 8.712250 10.422928 8.681366 6.876259 48 H 7.049733 7.598959 8.617219 6.950937 6.140057 16 17 18 19 20 16 C 0.000000 17 C 2.371944 0.000000 18 C 6.648381 6.826259 0.000000 19 C 1.385340 2.783688 8.007443 0.000000 20 C 2.759435 1.391814 8.161009 2.425677 0.000000 21 C 3.782862 4.309170 6.828698 4.544745 4.997933 22 C 6.663175 7.301278 1.373798 8.016093 8.567526 23 C 2.368732 2.386239 8.655618 1.387124 1.386279 24 C 7.925816 7.809948 1.470277 9.276519 9.178104 25 C 4.912636 4.341627 7.251478 5.585516 5.076108 26 C 9.127601 9.158345 2.511193 10.494492 10.525028 27 C 8.142390 7.607810 2.482860 9.440952 8.975901 28 C 10.327293 10.156776 3.780583 11.686074 11.535801 29 C 9.463936 8.777259 3.762874 10.745683 10.135147 30 C 10.484088 9.991794 4.273838 11.806181 11.364723 31 C 11.830805 11.210965 5.702354 13.138360 12.574027 32 H 2.737903 3.859418 4.307583 3.970007 4.826999 33 H 4.140116 4.492538 3.633191 5.471953 5.749140 34 H 2.893423 4.121997 4.799944 4.169475 5.116519 35 H 4.550179 3.846066 4.098562 5.568171 4.993878 36 H 3.346718 3.010105 5.347789 4.128676 3.849047 37 H 4.527247 4.637082 4.296804 5.489225 5.580041 38 H 4.022649 2.899080 4.939495 5.077267 4.219808 39 H 3.352853 1.084094 6.620219 3.867725 2.148129 40 H 2.152977 3.867076 8.657827 1.083444 3.411914 41 H 3.843516 2.165797 8.929765 3.401708 1.084158 42 H 3.716445 4.803588 7.103636 4.406959 5.372100 43 H 7.581996 8.341088 2.220623 8.923994 9.593890 44 H 5.798802 4.891630 7.953901 6.368330 5.532671 45 H 9.240572 9.540795 2.745819 10.611851 10.883343 46 H 7.393007 6.662074 2.671103 8.644263 8.015524 47 H 11.251415 11.180362 4.655682 12.619941 12.559044 48 H 9.812252 8.869204 4.630180 11.038081 10.192225 21 22 23 24 25 21 C 0.000000 22 C 6.877135 0.000000 23 C 5.078563 8.855169 0.000000 24 C 7.824984 2.538517 9.812284 0.000000 25 C 2.091095 7.663142 5.632719 7.948303 0.000000 26 C 8.831323 3.025341 11.106354 1.403806 9.025825 27 C 8.035504 3.778152 9.784444 1.403245 7.810504 28 C 9.877855 4.409326 12.214032 2.425973 9.859339 29 C 9.170377 4.960006 11.019935 2.426890 8.755096 30 C 10.036832 5.218982 12.180573 2.803752 9.740383 31 C 11.265914 6.623860 13.452337 4.232286 10.820512 32 H 4.950198 4.211190 4.844865 5.688450 6.038016 33 H 3.197938 3.825138 6.132014 4.665679 3.871423 34 H 2.646685 4.615951 5.108018 6.067167 4.137762 35 H 6.411170 4.871574 5.726750 4.901836 6.528238 36 H 6.153670 5.781506 4.315393 6.398711 6.582430 37 H 7.009749 4.634011 5.932443 5.355481 7.593273 38 H 3.676986 5.671384 5.123778 5.636308 3.138569 39 H 4.687615 7.286002 3.372847 7.434980 4.275893 40 H 5.059276 8.515896 2.162752 9.990546 6.336852 41 H 5.779382 9.440088 2.145571 9.850591 5.538710 42 H 1.081143 6.945678 5.176781 8.214591 3.150717 43 H 7.615296 1.080602 9.826616 2.948742 8.471587 44 H 3.136861 8.480680 6.223001 8.509757 1.081498 45 H 8.949141 2.727523 11.342912 2.165861 9.369664 46 H 7.469951 4.044736 8.888973 2.147408 7.144498 47 H 10.707557 5.067863 13.198996 3.408802 10.747855 48 H 9.525608 5.902192 11.180114 3.410025 8.890669 26 27 28 29 30 26 C 0.000000 27 C 2.414840 0.000000 28 C 1.384952 2.789032 0.000000 29 C 2.790287 1.385852 2.427846 0.000000 30 C 2.412593 2.411689 1.403296 1.402091 0.000000 31 C 3.718194 3.718271 2.452900 2.452702 1.428535 32 H 6.810391 6.141600 8.078450 7.521178 8.394639 33 H 5.710273 5.022952 6.823636 6.257729 7.065315 34 H 7.067787 6.560328 8.295435 7.866287 8.654169 35 H 6.255503 4.670207 7.193308 5.860102 7.028813 36 H 7.706756 6.351299 8.764152 7.593849 8.719846 37 H 6.541190 5.516207 7.632880 6.771100 7.737919 38 H 6.936034 5.331023 7.799080 6.406556 7.572776 39 H 8.812859 7.054445 9.703563 8.131572 9.405150 40 H 11.150005 10.262640 12.390309 11.594812 12.599832 41 H 11.223792 9.516844 12.161578 10.598513 11.881958 42 H 9.153630 8.582727 10.279906 9.773264 10.567712 43 H 2.916848 4.325178 4.253841 5.325318 5.300370 44 H 9.584742 8.224209 10.306181 9.048399 10.063803 45 H 1.084858 3.405137 2.129839 3.875054 3.388635 46 H 3.393706 1.084029 3.872996 2.146627 3.397556 47 H 2.146484 3.873751 1.084725 3.410643 2.159982 48 H 3.875148 2.148159 3.410842 1.084867 2.158817 31 32 33 34 35 31 C 0.000000 32 H 9.794834 0.000000 33 H 8.385192 3.251333 0.000000 34 H 10.017415 2.606021 1.778813 0.000000 35 H 8.269764 3.059451 4.267384 4.749897 0.000000 36 H 9.998591 2.496673 4.716953 4.526692 1.776012 37 H 9.045539 2.473655 4.855039 4.877513 1.774115 38 H 8.742790 4.034316 2.601648 3.461059 3.493589 39 H 10.555685 4.320101 4.530277 4.581135 3.546654 40 H 13.958687 4.494267 6.149712 4.650918 6.437032 41 H 13.028406 5.807049 6.602036 6.115923 5.556051 42 H 11.842588 4.914960 3.579833 2.546510 6.846893 43 H 6.634621 5.142991 4.667286 5.398688 5.927172 44 H 11.047441 6.968920 4.766542 5.189989 7.122703 45 H 4.580792 6.844565 5.868695 7.053217 6.736556 46 H 4.596403 5.574433 4.586120 6.088450 3.783960 47 H 2.676282 8.956225 7.687095 9.115065 8.222081 48 H 2.676190 8.049375 6.778991 8.412854 6.060763 36 37 38 39 40 36 H 0.000000 37 H 1.772125 0.000000 38 H 3.990739 4.822610 0.000000 39 H 3.172713 4.713054 2.411234 0.000000 40 H 4.929543 6.131535 6.056069 4.951079 0.000000 41 H 4.522020 6.289039 4.767579 2.498411 4.300642 42 H 6.420197 7.187057 4.508353 5.357935 4.703285 43 H 6.815394 5.592346 6.667772 8.347271 9.355643 44 H 7.266470 8.338984 3.662529 4.659955 7.154936 45 H 8.031691 6.781891 7.433985 9.307321 11.178662 46 H 5.501706 4.869820 4.468250 6.053459 9.517680 47 H 9.758199 8.562284 8.811849 10.753884 13.286245 48 H 7.827153 7.162131 6.523275 8.118382 11.944628 41 42 43 44 45 41 H 0.000000 42 H 6.243323 0.000000 43 H 10.485625 7.610768 0.000000 44 H 5.806003 4.167950 9.291404 0.000000 45 H 11.654665 9.149311 2.249257 10.010315 0.000000 46 H 8.508516 8.077688 4.798992 7.534953 4.298533 47 H 13.207218 11.062534 4.700084 11.200264 2.451415 48 H 10.550782 10.215096 6.348088 9.069248 4.959892 46 47 48 46 H 0.000000 47 H 4.957721 0.000000 48 H 2.478815 4.306855 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741233 0.0622869 0.0594915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2281848720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000010 0.000034 -0.000029 Rot= 1.000000 0.000048 0.000005 -0.000007 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3387 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1633 995. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977095 A.U. after 7 cycles NFock= 7 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 0.000000455 0.000004469 0.000000965 2 9 0.000000821 -0.000001534 -0.000000802 3 9 -0.000005510 0.000001190 -0.000002230 4 8 -0.000002568 -0.000002592 -0.000000398 5 7 -0.000008672 0.000002348 0.000007440 6 7 -0.000005212 0.000005640 0.000004313 7 7 -0.000008092 0.000001365 0.000004215 8 7 -0.000004354 -0.000006144 -0.000002801 9 7 -0.000002386 0.000001926 0.000001699 10 6 0.000004110 -0.000003475 0.000001138 11 6 0.000001644 -0.000000010 -0.000001963 12 6 0.000000819 -0.000005020 -0.000003426 13 6 -0.000001503 -0.000000876 0.000002743 14 6 -0.000001539 0.000003595 -0.000001548 15 6 0.000002316 -0.000004770 -0.000010810 16 6 0.000007601 0.000000037 -0.000000344 17 6 -0.000000752 0.000003477 -0.000000096 18 6 0.000005724 0.000000785 -0.000001236 19 6 -0.000009810 -0.000000415 -0.000007871 20 6 -0.000000023 0.000002760 -0.000001036 21 6 0.000010565 -0.000003841 0.000008561 22 6 -0.000001037 -0.000010345 -0.000001639 23 6 0.000007853 0.000000296 0.000008107 24 6 -0.000003781 -0.000001970 -0.000004580 25 6 0.000008950 0.000009002 0.000004876 26 6 0.000001602 -0.000000380 -0.000003030 27 6 -0.000000664 -0.000000456 0.000005540 28 6 -0.000001540 -0.000000021 -0.000003841 29 6 0.000001909 0.000002293 0.000000542 30 6 -0.000000307 0.000000494 0.000002460 31 6 0.000003007 0.000002722 -0.000004456 32 1 0.000000170 -0.000003454 -0.000001716 33 1 0.000000313 -0.000000480 0.000003228 34 1 -0.000000358 -0.000004297 0.000002009 35 1 -0.000000688 0.000001472 -0.000002640 36 1 -0.000000894 0.000000991 -0.000003793 37 1 0.000000822 0.000000106 -0.000004868 38 1 0.000001973 0.000004277 0.000002212 39 1 -0.000000718 0.000002676 0.000000680 40 1 0.000002234 -0.000001379 0.000000342 41 1 -0.000000011 0.000003643 0.000001159 42 1 -0.000000661 -0.000003674 0.000003956 43 1 -0.000001752 -0.000005069 -0.000003608 44 1 -0.000001335 0.000001975 0.000005954 45 1 0.000002548 -0.000000610 -0.000000565 46 1 -0.000000771 0.000001573 -0.000002160 47 1 -0.000000164 -0.000001601 -0.000000956 48 1 -0.000000335 0.000003303 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010810 RMS 0.000003766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006782 RMS 0.000002038 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 22 23 24 25 DE= 1.38D-08 DEPred=-1.60D-08 R=-8.61D-01 Trust test=-8.61D-01 RLast= 5.14D-03 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00187 0.00223 0.00338 0.00478 Eigenvalues --- 0.00639 0.00964 0.01290 0.01398 0.01486 Eigenvalues --- 0.01722 0.01796 0.01840 0.02048 0.02061 Eigenvalues --- 0.02125 0.02128 0.02130 0.02158 0.02171 Eigenvalues --- 0.02172 0.02186 0.02202 0.02207 0.02227 Eigenvalues --- 0.02236 0.02260 0.02268 0.02271 0.02286 Eigenvalues --- 0.02461 0.02504 0.02644 0.02881 0.03820 Eigenvalues --- 0.04239 0.04828 0.04893 0.04983 0.05425 Eigenvalues --- 0.05587 0.05643 0.05682 0.05859 0.06170 Eigenvalues --- 0.06700 0.07910 0.08861 0.09286 0.12484 Eigenvalues --- 0.14375 0.15359 0.15706 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16012 Eigenvalues --- 0.16054 0.16096 0.16214 0.16375 0.17067 Eigenvalues --- 0.17978 0.18581 0.19488 0.21557 0.22038 Eigenvalues --- 0.22587 0.22768 0.23349 0.23939 0.24025 Eigenvalues --- 0.24239 0.24459 0.24758 0.24903 0.25000 Eigenvalues --- 0.25059 0.25662 0.25810 0.26059 0.26314 Eigenvalues --- 0.27242 0.27892 0.28932 0.29920 0.31332 Eigenvalues --- 0.31768 0.32814 0.33078 0.34096 0.34439 Eigenvalues --- 0.34464 0.34491 0.34597 0.34825 0.35177 Eigenvalues --- 0.35400 0.35411 0.35458 0.35476 0.35509 Eigenvalues --- 0.35547 0.35616 0.35869 0.36008 0.36565 Eigenvalues --- 0.36865 0.40389 0.41229 0.41797 0.42523 Eigenvalues --- 0.42778 0.43076 0.44615 0.45498 0.45931 Eigenvalues --- 0.46481 0.46841 0.47069 0.47519 0.47559 Eigenvalues --- 0.47807 0.48249 0.49612 0.50718 0.52025 Eigenvalues --- 0.52943 0.53695 0.55368 0.56528 0.61094 Eigenvalues --- 0.63901 0.65017 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.31311942D-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: 1.39454 0.75582 -1.15036 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00491905 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30677 0.00000 0.00007 -0.00006 0.00001 3.30678 R2 3.23509 -0.00000 -0.00007 0.00005 -0.00002 3.23507 R3 2.55500 -0.00000 0.00001 -0.00001 -0.00000 2.55499 R4 2.53431 0.00001 0.00000 0.00001 0.00001 2.53432 R5 2.65707 -0.00000 -0.00002 0.00002 0.00000 2.65707 R6 1.84695 0.00000 -0.00001 0.00001 -0.00000 1.84695 R7 2.55389 0.00000 -0.00002 0.00002 -0.00000 2.55389 R8 2.73985 0.00001 0.00000 -0.00000 0.00000 2.73985 R9 2.53599 -0.00001 -0.00001 -0.00000 -0.00001 2.53598 R10 2.45495 -0.00000 -0.00001 0.00001 -0.00001 2.45494 R11 2.60335 0.00000 0.00006 -0.00004 0.00003 2.60337 R12 2.50140 -0.00000 -0.00001 0.00001 0.00000 2.50140 R13 2.50301 0.00001 0.00002 -0.00002 0.00000 2.50301 R14 2.55786 -0.00000 0.00003 -0.00003 -0.00000 2.55786 R15 2.19855 -0.00000 0.00001 -0.00001 -0.00000 2.19855 R16 2.95194 -0.00000 0.00002 -0.00002 0.00001 2.95195 R17 2.92391 0.00000 0.00001 -0.00001 -0.00001 2.92390 R18 2.90091 -0.00000 -0.00004 0.00003 -0.00002 2.90089 R19 2.89348 -0.00000 -0.00003 0.00001 -0.00002 2.89346 R20 2.84580 -0.00000 -0.00001 0.00001 -0.00000 2.84580 R21 2.06760 0.00000 -0.00000 0.00001 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00001 0.00000 2.05944 R24 2.63806 -0.00000 -0.00004 0.00003 -0.00001 2.63806 R25 2.64011 -0.00000 0.00003 -0.00003 -0.00000 2.64011 R26 2.06165 -0.00000 0.00000 -0.00001 -0.00000 2.06164 R27 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61791 0.00001 0.00002 -0.00001 0.00001 2.61792 R30 2.63015 -0.00000 -0.00002 0.00002 0.00000 2.63015 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59610 0.00000 -0.00000 0.00000 0.00000 2.59610 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62128 -0.00001 -0.00002 0.00001 -0.00001 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00003 -0.00002 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 -0.00000 -0.00001 -0.00000 -0.00002 2.04202 R40 2.65281 0.00000 0.00003 -0.00002 0.00001 2.65282 R41 2.65175 -0.00000 -0.00000 -0.00001 -0.00001 2.65174 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00001 -0.00001 -0.00000 2.61718 R44 2.05009 0.00000 -0.00001 0.00001 0.00001 2.05009 R45 2.61888 0.00000 0.00001 -0.00001 0.00000 2.61888 R46 2.04852 0.00000 -0.00001 -0.00000 -0.00001 2.04851 R47 2.65184 -0.00000 -0.00001 0.00000 -0.00001 2.65184 R48 2.04983 -0.00000 -0.00001 0.00001 -0.00000 2.04983 R49 2.64957 -0.00000 -0.00001 -0.00000 -0.00001 2.64956 R50 2.05010 -0.00000 -0.00001 0.00001 -0.00000 2.05010 R51 2.69954 0.00000 -0.00001 0.00001 0.00000 2.69954 A1 1.56325 0.00000 -0.00001 0.00001 -0.00001 1.56324 A2 1.86946 0.00000 0.00004 -0.00004 0.00000 1.86946 A3 2.09801 0.00000 0.00002 -0.00002 0.00001 2.09801 A4 1.91032 -0.00000 0.00001 0.00000 0.00001 1.91033 A5 2.27449 0.00000 -0.00003 0.00002 -0.00002 2.27447 A6 1.95675 0.00000 0.00002 -0.00002 0.00000 1.95675 A7 1.79365 0.00001 0.00001 -0.00002 -0.00001 1.79364 A8 1.79184 0.00000 -0.00001 0.00002 0.00000 1.79184 A9 1.87349 -0.00000 -0.00003 -0.00000 -0.00003 1.87346 A10 1.90482 0.00000 0.00001 -0.00004 -0.00003 1.90479 A11 1.93150 0.00000 0.00002 0.00000 0.00003 1.93153 A12 1.91906 0.00000 0.00002 0.00003 0.00004 1.91910 A13 1.90855 0.00000 0.00001 0.00001 0.00002 1.90857 A14 1.92574 -0.00000 -0.00003 0.00001 -0.00003 1.92572 A15 1.94271 -0.00000 0.00002 -0.00002 -0.00000 1.94270 A16 1.97262 -0.00000 -0.00002 0.00000 -0.00002 1.97260 A17 1.85442 0.00000 -0.00001 0.00001 0.00000 1.85442 A18 1.92018 0.00000 0.00001 0.00004 0.00006 1.92024 A19 1.89859 -0.00000 -0.00002 0.00001 -0.00001 1.89858 A20 1.87147 -0.00000 0.00002 -0.00004 -0.00002 1.87145 A21 1.94717 0.00001 -0.00002 0.00001 -0.00001 1.94716 A22 1.89189 -0.00000 -0.00003 0.00001 -0.00002 1.89187 A23 1.87692 -0.00000 -0.00001 -0.00001 -0.00001 1.87691 A24 1.89623 0.00000 0.00003 -0.00001 0.00002 1.89625 A25 1.94538 -0.00000 0.00004 -0.00002 0.00002 1.94540 A26 1.90522 0.00000 -0.00002 0.00001 -0.00000 1.90522 A27 2.14805 -0.00000 0.00001 -0.00004 -0.00002 2.14803 A28 2.10611 0.00000 0.00001 0.00001 0.00002 2.10613 A29 2.02901 0.00000 -0.00002 0.00002 0.00001 2.02901 A30 1.92664 0.00000 0.00007 -0.00004 0.00003 1.92667 A31 1.93087 0.00000 0.00001 -0.00002 -0.00001 1.93085 A32 1.91961 0.00000 -0.00001 0.00001 0.00001 1.91962 A33 1.89930 -0.00000 -0.00001 0.00000 -0.00001 1.89929 A34 1.89614 -0.00000 -0.00004 0.00003 -0.00001 1.89613 A35 1.89049 -0.00000 -0.00001 0.00001 0.00000 1.89049 A36 1.98168 -0.00000 -0.00002 0.00002 0.00000 1.98169 A37 2.10793 -0.00000 -0.00002 -0.00002 -0.00003 2.10790 A38 2.19319 0.00001 0.00004 -0.00000 0.00004 2.19323 A39 2.08305 -0.00000 -0.00002 0.00001 -0.00000 2.08305 A40 2.04182 0.00000 -0.00001 0.00001 0.00000 2.04182 A41 2.15831 0.00000 0.00003 -0.00003 0.00000 2.15832 A42 2.13460 -0.00000 -0.00000 -0.00001 -0.00001 2.13459 A43 2.05676 0.00000 0.00005 -0.00003 0.00001 2.05678 A44 2.09179 0.00000 -0.00004 0.00004 -0.00001 2.09179 A45 1.99996 -0.00000 -0.00006 0.00004 -0.00002 1.99994 A46 2.07781 -0.00000 0.00002 0.00006 0.00008 2.07789 A47 2.20541 0.00001 0.00004 -0.00010 -0.00006 2.20535 A48 2.04870 -0.00000 -0.00001 0.00001 -0.00001 2.04870 A49 2.11038 -0.00000 -0.00001 -0.00000 -0.00001 2.11036 A50 2.12410 0.00000 0.00002 -0.00000 0.00002 2.12413 A51 2.06642 0.00000 0.00001 -0.00001 0.00000 2.06643 A52 2.12107 -0.00000 -0.00001 0.00001 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 0.00000 2.09569 A54 1.92704 -0.00000 0.00000 -0.00001 -0.00001 1.92703 A55 2.14403 0.00000 -0.00004 0.00005 0.00000 2.14404 A56 2.21209 0.00000 0.00004 -0.00004 0.00000 2.21209 A57 1.92310 0.00000 0.00007 -0.00004 0.00002 1.92313 A58 2.10528 -0.00000 -0.00015 0.00009 -0.00006 2.10523 A59 2.25480 0.00000 0.00008 -0.00005 0.00003 2.25483 A60 2.06899 0.00000 0.00002 -0.00002 0.00000 2.06899 A61 2.08488 -0.00000 -0.00001 0.00001 -0.00001 2.08488 A62 2.12931 0.00000 -0.00001 0.00001 0.00000 2.12931 A63 2.12537 0.00001 0.00005 -0.00009 -0.00004 2.12533 A64 2.08619 -0.00000 0.00001 0.00007 0.00008 2.08627 A65 2.07162 -0.00000 -0.00007 0.00003 -0.00004 2.07158 A66 2.00190 -0.00001 -0.00001 0.00001 -0.00000 2.00190 A67 2.12294 0.00000 0.00002 -0.00001 0.00001 2.12295 A68 2.15834 0.00000 -0.00002 0.00001 -0.00001 2.15833 A69 2.11002 0.00000 0.00002 0.00000 0.00002 2.11004 A70 2.10216 0.00000 0.00011 -0.00008 0.00002 2.10218 A71 2.07101 -0.00000 -0.00012 0.00008 -0.00005 2.07096 A72 2.11093 0.00000 0.00006 -0.00004 0.00002 2.11095 A73 2.07401 0.00000 0.00000 0.00003 0.00003 2.07405 A74 2.09824 -0.00000 -0.00006 0.00001 -0.00005 2.09819 A75 2.09136 0.00000 0.00002 -0.00001 0.00001 2.09137 A76 2.09839 -0.00000 -0.00003 0.00002 -0.00001 2.09838 A77 2.09343 -0.00000 0.00001 -0.00001 0.00000 2.09344 A78 2.09045 0.00000 -0.00002 0.00003 0.00002 2.09047 A79 2.09963 -0.00000 -0.00001 -0.00002 -0.00003 2.09960 A80 2.09311 -0.00000 0.00002 -0.00001 0.00001 2.09312 A81 2.09199 -0.00000 -0.00001 -0.00001 -0.00003 2.09196 A82 2.09500 0.00000 0.00000 0.00001 0.00002 2.09502 A83 2.09619 -0.00000 0.00001 -0.00000 0.00001 2.09620 A84 3.14160 -0.00000 -0.00001 0.00000 -0.00001 3.14159 A85 3.14157 -0.00000 0.00005 -0.00002 0.00003 3.14160 D1 0.00720 -0.00000 0.00007 -0.00023 -0.00016 0.00704 D2 3.12084 -0.00000 0.00021 -0.00007 0.00013 3.12097 D3 -0.00382 0.00000 0.00003 0.00019 0.00021 -0.00361 D4 3.14015 0.00000 0.00077 0.00007 0.00084 3.14099 D5 -2.80536 0.00000 0.00008 -0.00012 -0.00004 -2.80540 D6 -0.72613 0.00000 0.00008 -0.00011 -0.00002 -0.72615 D7 1.39630 0.00000 0.00006 -0.00012 -0.00006 1.39624 D8 3.11395 0.00000 -0.00005 0.00007 0.00002 3.11397 D9 -0.00131 0.00000 0.00001 0.00007 0.00008 -0.00123 D10 -0.98089 -0.00000 -0.00022 0.00022 0.00000 -0.98089 D11 1.10631 0.00000 -0.00021 0.00022 0.00001 1.10631 D12 -3.11918 -0.00000 -0.00025 0.00023 -0.00001 -3.11919 D13 2.12813 -0.00000 -0.00029 0.00022 -0.00007 2.12806 D14 -2.06786 0.00000 -0.00029 0.00022 -0.00006 -2.06792 D15 -0.01015 0.00000 -0.00032 0.00024 -0.00008 -0.01023 D16 -0.00372 0.00000 0.00000 -0.00003 -0.00002 -0.00374 D17 -3.13842 -0.00000 -0.00002 -0.00001 -0.00004 -3.13846 D18 -3.11546 0.00000 0.00007 -0.00003 0.00004 -3.11542 D19 0.03302 -0.00000 0.00005 -0.00002 0.00003 0.03305 D20 -0.00840 0.00000 -0.00015 0.00020 0.00005 -0.00836 D21 -3.12044 0.00000 -0.00029 0.00004 -0.00026 -3.12070 D22 0.00545 -0.00000 0.00017 -0.00005 0.00012 0.00558 D23 -3.13696 -0.00000 -0.00031 -0.00011 -0.00042 -3.13739 D24 0.00601 -0.00000 -0.00002 -0.00009 -0.00011 0.00590 D25 -3.14026 0.00000 -0.00001 0.00000 -0.00001 -3.14027 D26 0.00686 -0.00000 -0.00002 -0.00003 -0.00004 0.00682 D27 3.14123 -0.00000 0.00001 -0.00004 -0.00003 3.14120 D28 -0.00818 0.00001 0.00003 0.00007 0.00010 -0.00807 D29 3.13821 0.00000 0.00001 -0.00002 -0.00001 3.13820 D30 -0.92499 -0.00000 -0.00013 -0.00006 -0.00019 -0.92518 D31 1.24624 0.00000 -0.00011 -0.00003 -0.00014 1.24610 D32 -2.98922 0.00000 -0.00010 -0.00007 -0.00018 -2.98940 D33 -2.99505 -0.00000 -0.00013 -0.00003 -0.00016 -2.99521 D34 -0.82382 0.00000 -0.00011 0.00001 -0.00010 -0.82393 D35 1.22390 -0.00000 -0.00010 -0.00004 -0.00014 1.22376 D36 1.17121 0.00000 -0.00011 -0.00006 -0.00017 1.17104 D37 -2.94075 0.00000 -0.00009 -0.00002 -0.00011 -2.94086 D38 -0.89303 0.00000 -0.00009 -0.00007 -0.00015 -0.89318 D39 1.15740 0.00000 0.00006 0.00004 0.00010 1.15750 D40 -0.92723 -0.00000 0.00009 0.00003 0.00012 -0.92711 D41 -3.02726 0.00000 0.00007 0.00003 0.00010 -3.02717 D42 -3.07511 -0.00000 0.00004 0.00003 0.00007 -3.07504 D43 1.12345 -0.00000 0.00007 0.00002 0.00009 1.12354 D44 -0.97658 0.00000 0.00005 0.00002 0.00007 -0.97652 D45 -0.96851 -0.00000 0.00005 0.00006 0.00011 -0.96840 D46 -3.05313 -0.00000 0.00008 0.00005 0.00012 -3.05301 D47 1.13001 0.00000 0.00006 0.00005 0.00010 1.13012 D48 -3.09957 -0.00000 0.00004 -0.00012 -0.00008 -3.09964 D49 0.04699 -0.00000 0.00002 -0.00013 -0.00012 0.04688 D50 1.12337 0.00000 0.00005 -0.00012 -0.00007 1.12330 D51 -2.01326 -0.00000 0.00003 -0.00014 -0.00011 -2.01337 D52 -0.98951 0.00000 0.00004 -0.00016 -0.00012 -0.98963 D53 2.15705 0.00000 0.00002 -0.00018 -0.00016 2.15689 D54 1.12794 -0.00000 -0.00018 0.00016 -0.00002 1.12792 D55 -0.97537 -0.00000 -0.00021 0.00019 -0.00002 -0.97539 D56 -3.06314 -0.00000 -0.00020 0.00018 -0.00002 -3.06316 D57 -1.07256 0.00000 -0.00017 0.00014 -0.00003 -1.07259 D58 3.10732 0.00000 -0.00021 0.00018 -0.00003 3.10729 D59 1.01955 0.00000 -0.00019 0.00016 -0.00003 1.01952 D60 -3.11778 -0.00000 -0.00019 0.00016 -0.00003 -3.11781 D61 1.06209 0.00000 -0.00023 0.00020 -0.00003 1.06206 D62 -1.02568 -0.00000 -0.00021 0.00018 -0.00002 -1.02570 D63 1.92740 -0.00000 -0.00116 -0.00019 -0.00135 1.92605 D64 -1.24572 0.00000 -0.00101 -0.00001 -0.00102 -1.24675 D65 -2.17231 -0.00000 -0.00115 -0.00018 -0.00133 -2.17364 D66 0.93775 0.00000 -0.00099 -0.00001 -0.00100 0.93674 D67 -0.11027 -0.00000 -0.00115 -0.00017 -0.00133 -0.11160 D68 2.99979 0.00000 -0.00100 0.00000 -0.00100 2.99879 D69 -0.00125 0.00000 0.00000 -0.00004 -0.00004 -0.00129 D70 3.14141 -0.00000 -0.00001 -0.00003 -0.00004 3.14137 D71 3.13558 0.00000 0.00002 -0.00002 0.00000 3.13558 D72 -0.00495 0.00000 0.00001 -0.00001 -0.00000 -0.00495 D73 3.14121 0.00000 0.00002 0.00003 0.00004 3.14126 D74 0.00791 0.00000 0.00001 0.00003 0.00004 0.00795 D75 0.00426 -0.00000 -0.00000 0.00001 0.00000 0.00427 D76 -3.12904 -0.00000 -0.00001 0.00001 0.00000 -3.12904 D77 -3.13844 -0.00000 -0.00002 0.00002 -0.00000 -3.13845 D78 0.00315 -0.00000 -0.00001 0.00000 -0.00000 0.00315 D79 0.00211 0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00001 -0.00001 -0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 -0.00001 -0.00001 -3.14100 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00785 -0.00000 0.00001 -0.00001 -0.00001 -0.00786 D85 0.00006 -0.00000 -0.00012 -0.00012 -0.00024 -0.00018 D86 3.13901 -0.00000 -0.00094 0.00000 -0.00094 3.13807 D87 -3.14064 -0.00000 0.00041 -0.00005 0.00036 -3.14028 D88 -0.00169 -0.00000 -0.00042 0.00007 -0.00034 -0.00203 D89 -3.11814 -0.00000 -0.00726 0.00003 -0.00724 -3.12537 D90 0.02377 -0.00000 -0.00729 0.00001 -0.00728 0.01649 D91 0.02253 -0.00000 -0.00781 -0.00005 -0.00785 0.01467 D92 -3.11876 -0.00000 -0.00783 -0.00006 -0.00790 -3.12665 D93 -3.14144 0.00000 0.00000 0.00001 0.00001 -3.14143 D94 0.00167 -0.00000 -0.00001 0.00001 0.00000 0.00167 D95 0.00015 0.00000 -0.00001 0.00002 0.00001 0.00016 D96 -3.13993 -0.00000 -0.00002 0.00002 0.00001 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00001 -0.00001 3.14086 D98 -0.00226 -0.00000 0.00001 -0.00001 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14087 0.00000 -0.00046 0.00000 -0.00046 -3.14133 D102 0.00233 -0.00000 -0.00103 -0.00001 -0.00104 0.00129 D103 0.00042 -0.00000 -0.00044 0.00002 -0.00042 -0.00000 D104 -3.13957 -0.00000 -0.00100 0.00000 -0.00100 -3.14057 D105 3.14114 0.00000 0.00040 0.00001 0.00040 3.14154 D106 0.00054 -0.00000 0.00028 -0.00001 0.00027 0.00081 D107 -0.00016 0.00000 0.00037 -0.00001 0.00036 0.00021 D108 -3.14075 -0.00000 0.00026 -0.00003 0.00023 -3.14052 D109 -0.00039 0.00000 0.00020 -0.00002 0.00019 -0.00021 D110 -3.14119 -0.00000 -0.00006 -0.00001 -0.00007 -3.14127 D111 3.13963 0.00000 0.00076 -0.00000 0.00075 3.14038 D112 -0.00118 0.00000 0.00049 0.00000 0.00050 -0.00068 D113 -0.00013 -0.00000 -0.00007 -0.00000 -0.00007 -0.00020 D114 -3.14134 -0.00000 -0.00017 -0.00001 -0.00018 -3.14152 D115 3.14046 0.00000 0.00004 0.00001 0.00006 3.14052 D116 -0.00075 0.00000 -0.00006 0.00001 -0.00005 -0.00080 D117 0.00010 0.00000 0.00011 0.00000 0.00011 0.00022 D118 -3.14139 0.00000 -0.00001 0.00001 -0.00000 -3.14139 D119 3.14091 0.00000 0.00037 0.00000 0.00037 3.14128 D120 -0.00059 0.00000 0.00026 0.00000 0.00026 -0.00033 D121 0.00015 -0.00000 -0.00017 0.00001 -0.00017 -0.00002 D122 -3.14154 -0.00000 -0.00006 0.00000 -0.00006 3.14159 D123 3.14136 -0.00000 -0.00007 0.00001 -0.00006 3.14131 D124 -0.00033 -0.00000 0.00004 0.00001 0.00005 -0.00027 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.033146 0.000006 NO RMS Displacement 0.004920 0.000004 NO Predicted change in Energy=-4.007622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751876 -1.712349 2.561909 2 9 0 -3.569357 -1.146092 1.730301 3 9 0 -7.009786 -1.112606 -1.440556 4 8 0 -0.873787 0.293259 -1.257062 5 7 0 -2.132893 2.040503 0.733629 6 7 0 1.550845 -1.016959 0.228716 7 7 0 -1.825966 2.744154 -0.378627 8 7 0 -3.487865 3.760586 0.755669 9 7 0 8.663840 0.923378 -1.671641 10 6 0 -1.561692 -0.208678 -0.138199 11 6 0 -0.886326 -1.561127 0.255423 12 6 0 -1.439635 0.801479 1.027436 13 6 0 -3.038301 -0.456955 -0.476539 14 6 0 -0.804951 -2.511705 -0.942160 15 6 0 0.478895 -1.382115 0.865301 16 6 0 -3.969002 -0.909002 0.460618 17 6 0 -3.519281 -0.240047 -1.770159 18 6 0 2.652680 -0.967415 1.054193 19 6 0 -5.303971 -1.136809 0.168823 20 6 0 -4.850706 -0.454488 -2.114352 21 6 0 -3.124606 2.658221 1.393815 22 6 0 2.404605 -1.314283 2.360127 23 6 0 -5.722022 -0.899852 -1.132400 24 6 0 3.949713 -0.565399 0.490448 25 6 0 -2.668804 3.763248 -0.321951 26 6 0 5.112680 -0.513958 1.275020 27 6 0 4.037223 -0.221815 -0.867262 28 6 0 6.325172 -0.132348 0.725181 29 6 0 5.244755 0.161385 -1.429054 30 6 0 6.398740 0.208474 -0.634103 31 6 0 7.647130 0.602489 -1.205934 32 1 0 -1.526208 -2.011777 1.020006 33 1 0 -0.381882 1.027070 1.185053 34 1 0 -1.860911 0.399948 1.948841 35 1 0 -0.152297 -2.097897 -1.712246 36 1 0 -1.796578 -2.676125 -1.371378 37 1 0 -0.403087 -3.477762 -0.625727 38 1 0 -1.073821 1.248295 -1.313008 39 1 0 -2.815694 0.099860 -2.521617 40 1 0 -5.988813 -1.486329 0.932156 41 1 0 -5.210403 -0.282588 -3.122551 42 1 0 -3.537696 2.280393 2.318734 43 1 0 3.087714 -1.359633 3.196181 44 1 0 -2.683543 4.530269 -1.084249 45 1 0 5.077723 -0.774539 2.327541 46 1 0 3.140386 -0.259768 -1.475002 47 1 0 7.217158 -0.096680 1.341393 48 1 0 5.300347 0.424904 -2.479958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436809 0.000000 3 F 8.753446 4.678889 0.000000 4 O 4.609748 4.273425 6.297667 0.000000 5 N 5.074288 3.634717 6.201069 2.932756 0.000000 6 N 2.562364 5.337406 8.722386 3.130982 4.813828 7 N 5.928949 4.756154 6.547846 2.772215 1.351459 8 N 7.154783 5.003203 6.401198 4.786110 2.189776 9 N 9.352495 12.864953 15.806998 9.567406 11.117677 10 C 3.860596 2.898406 5.674059 1.406061 2.478945 11 C 2.833099 3.089688 6.369794 2.393014 3.841139 12 C 3.671057 2.970314 6.386023 2.407779 1.449865 13 C 5.017332 2.372145 4.139070 2.420157 2.919172 14 C 3.916782 4.080305 6.380114 2.823425 5.029344 15 C 1.749871 4.146357 7.840278 3.023417 4.307330 16 C 5.229482 1.352044 3.591975 3.738477 3.485027 17 C 6.259175 3.616164 3.612980 2.747056 3.659499 18 C 2.537949 6.261213 9.980386 4.400814 5.661452 19 C 6.536925 2.333921 2.345312 4.868755 4.524384 20 C 7.405306 4.111147 2.355578 4.136418 4.660738 21 C 5.957637 3.844974 6.111253 4.205518 1.341982 22 C 1.711924 6.009425 10.154636 5.139660 5.872732 23 C 7.497961 3.590216 1.341104 4.994440 5.000959 24 C 3.979020 7.642699 11.141761 5.201657 6.621780 25 C 7.071058 5.396698 6.623394 4.017131 2.090287 26 C 4.702003 8.716917 12.437319 6.549872 7.701734 27 C 4.977389 8.090839 11.097683 4.953308 6.763968 28 C 6.077137 9.996982 13.545200 7.479000 8.732710 29 C 6.294809 9.454078 12.320591 6.122380 7.914416 30 C 6.766914 10.333838 13.497563 7.299652 8.832655 31 C 8.191437 11.725552 14.758786 8.526679 10.073661 32 H 2.767091 2.329889 6.077211 3.305130 4.107439 33 H 3.268876 3.896142 7.443195 2.596994 2.072890 34 H 3.415305 2.314473 6.347184 3.356130 2.059644 35 H 4.385724 4.943010 6.933236 2.538773 5.199175 36 H 4.784791 3.886406 5.443061 3.111567 5.175977 37 H 3.822518 4.583973 7.064444 3.852368 5.940650 38 H 5.207069 4.606790 6.389507 0.977362 2.436791 39 H 6.469459 4.494353 4.497685 2.325405 3.850836 40 H 6.938593 2.570324 2.609946 5.841498 5.229347 41 H 8.360985 5.195079 2.599196 4.755826 5.453250 42 H 5.865284 3.476789 6.140042 4.881745 2.131567 43 H 2.445986 6.819897 11.113949 6.185217 6.699241 44 H 8.004177 6.397455 7.119366 4.610568 3.131586 45 H 4.432535 8.675640 12.665730 7.029228 7.903038 46 H 4.910358 7.488670 10.185995 4.057945 6.162529 47 H 6.774948 10.844419 14.531940 8.506904 9.610432 48 H 7.118768 9.943136 12.449244 6.295454 8.257746 6 7 8 9 10 6 N 0.000000 7 N 5.090941 0.000000 8 N 6.963563 2.254256 0.000000 9 N 7.613866 10.724884 12.712416 0.000000 10 C 3.236639 2.974368 4.501578 10.401658 0.000000 11 C 2.497326 4.452009 5.944652 10.054452 1.562106 12 C 3.589936 2.429043 3.609074 10.458493 1.547262 13 C 4.676671 3.424389 4.416797 11.843719 1.535087 14 C 3.025722 5.383688 7.030099 10.099007 2.554006 15 C 1.299099 4.887313 6.495735 8.873821 2.558898 16 C 5.525771 4.317695 4.703574 12.941903 2.577631 17 C 5.505022 3.702584 4.731370 12.238941 2.548810 18 C 1.377645 5.990575 7.755605 6.865808 4.445043 19 C 6.856126 5.240047 5.256149 14.238378 3.867860 20 C 6.840044 4.732135 5.278371 13.591816 3.844895 21 C 6.060053 2.198954 1.324536 12.303420 3.606782 22 C 2.315216 6.470658 7.940390 7.774336 4.816171 23 C 7.400064 5.387598 5.502358 14.510960 4.332956 24 C 2.454990 6.713189 8.608255 5.395746 5.558600 25 C 6.399925 1.323684 1.353563 11.760754 4.127427 26 C 3.746255 7.841852 9.618255 4.833165 6.829174 27 C 2.831165 6.588833 8.667201 4.833640 5.646198 28 C 4.880903 8.713995 10.557062 3.511222 7.934348 29 C 4.216831 7.600605 9.694634 3.511356 6.937649 30 C 5.074271 8.610501 10.596883 2.591958 7.986765 31 C 6.468811 9.747344 11.739232 1.163423 9.305936 32 H 3.329274 4.966378 6.102307 10.940621 2.143330 33 H 2.971207 2.734749 4.159761 9.486650 2.161023 34 H 4.075112 3.303578 3.919761 11.142363 2.194468 35 H 2.799367 5.293880 7.179028 9.319551 2.834284 36 H 4.064280 5.510521 6.986847 11.066477 2.768428 37 H 3.256298 6.387321 7.988603 10.132775 3.502421 38 H 3.794359 1.917390 4.051992 9.749678 1.934158 39 H 5.279989 3.544610 4.959166 11.540379 2.710794 40 H 7.586935 6.078193 5.815153 15.076030 4.730482 41 H 7.581871 5.305158 5.861312 14.001932 4.714331 42 H 6.413577 3.228134 2.153283 12.908992 4.017038 43 H 3.359351 7.332433 8.683950 7.746032 5.836074 44 H 7.101102 2.103223 2.150499 11.921316 4.960966 45 H 4.111290 8.207646 9.818729 5.633526 7.105061 46 H 2.450026 5.906795 8.066774 5.652172 4.888679 47 H 5.847398 9.633634 11.393819 3.494536 8.903367 48 H 4.845064 7.783242 9.941264 3.494987 7.278244 11 12 13 14 15 11 C 0.000000 12 C 2.546383 0.000000 13 C 2.527046 2.530085 0.000000 14 C 1.531152 3.906318 3.070286 0.000000 15 C 1.505930 2.911207 3.876484 2.488203 0.000000 16 C 3.157573 3.105596 1.395999 3.814140 4.491258 17 C 3.575009 3.638164 1.397084 3.635051 4.922944 18 C 3.676287 4.458334 5.915317 4.280826 2.221035 19 C 4.438821 4.407638 2.451928 4.833819 5.829820 20 C 4.749399 4.804549 2.442795 4.687676 6.176040 21 C 4.910065 2.533940 3.634556 6.129088 5.439564 22 C 3.914197 4.585924 6.197331 4.758169 2.438742 23 C 5.074179 5.089033 2.797976 5.178015 6.532592 24 C 4.943075 5.585856 7.055435 5.333602 3.585264 25 C 5.644427 3.479048 4.239167 6.575229 6.147547 26 C 6.174481 6.687638 8.337248 6.627612 4.732180 27 C 5.224510 5.884979 7.090204 5.356851 4.124290 28 C 7.366667 7.826597 9.445853 7.699352 5.980009 29 C 6.587463 7.150185 8.360542 6.631849 5.509980 30 C 7.549499 8.034457 9.461785 7.706325 6.310527 31 C 8.923938 9.359318 10.762568 9.011407 7.720897 32 H 1.094131 2.814598 2.635060 2.149474 2.107332 33 H 2.795969 1.092967 3.466956 4.150537 2.578245 34 H 2.768266 1.089811 2.828957 4.236822 3.134405 35 H 2.167635 4.191596 3.542412 1.090974 2.748545 36 H 2.172155 4.239746 2.695798 1.092970 3.443105 37 H 2.164124 4.703114 4.011469 1.093110 2.718969 38 H 3.223040 2.410631 2.732534 3.787799 3.751668 39 H 3.767399 3.870605 2.131184 3.654866 4.951948 40 H 5.147712 5.092952 3.427762 5.606861 6.468894 41 H 5.634094 5.711067 3.427800 5.397321 7.034205 42 H 5.103362 2.873413 3.944113 6.408240 5.626672 43 H 4.947894 5.465414 7.199428 5.797067 3.498491 44 H 6.490749 4.462106 5.036623 7.289629 6.982696 45 H 6.362568 6.830085 8.592646 6.950867 4.863796 46 H 4.571905 5.325883 6.261947 4.573929 3.717555 47 H 8.306046 8.708923 10.421570 8.683387 6.876278 48 H 7.049933 7.607298 8.621161 6.947169 6.140234 16 17 18 19 20 16 C 0.000000 17 C 2.371944 0.000000 18 C 6.648490 6.826355 0.000000 19 C 1.385345 2.783695 8.007551 0.000000 20 C 2.759430 1.391815 8.161101 2.425675 0.000000 21 C 3.782717 4.308881 6.829173 4.544501 4.997561 22 C 6.662977 7.301073 1.373799 8.015950 8.567366 23 C 2.368727 2.386242 8.655714 1.387118 1.386280 24 C 7.926223 7.810382 1.470279 9.276887 9.178489 25 C 4.912520 4.341311 7.251974 5.585295 5.075696 26 C 9.126679 9.157450 2.511173 10.493724 10.524279 27 C 8.144638 7.610276 2.482915 9.442912 8.978009 28 C 10.326820 10.156356 3.780580 11.685694 11.535466 29 C 9.466252 8.779853 3.762919 10.747751 10.137420 30 C 10.485097 9.992944 4.273878 11.807114 11.365769 31 C 11.832013 11.212356 5.702394 13.139487 12.575306 32 H 2.737932 3.859584 4.307548 3.970085 4.827177 33 H 4.140123 4.492453 3.633684 5.471934 5.749042 34 H 2.893476 4.121983 4.800269 4.169502 5.116490 35 H 4.549950 3.845977 4.098667 5.567931 4.993749 36 H 3.346395 3.010184 5.347801 4.128380 3.849075 37 H 4.527076 4.637152 4.296706 5.489083 5.580099 38 H 4.022655 2.899038 4.939618 5.077274 4.219773 39 H 3.352857 1.084094 6.620318 3.867731 2.148125 40 H 2.152973 3.867082 8.657919 1.083444 3.411920 41 H 3.843510 2.165795 8.929851 3.401704 1.084157 42 H 3.716298 4.803333 7.104089 4.406713 5.371762 43 H 7.581795 8.340886 2.220631 8.923840 9.593725 44 H 5.798680 4.891303 7.954416 6.368093 5.532225 45 H 9.238329 9.538621 2.745806 10.609942 10.881477 46 H 7.396724 6.666233 2.671226 8.647458 8.018992 47 H 11.250148 11.179152 4.655656 12.618854 12.558007 48 H 9.815658 8.873095 4.630218 11.041130 10.195630 21 22 23 24 25 21 C 0.000000 22 C 6.876534 0.000000 23 C 5.078210 8.855030 0.000000 24 C 7.826480 2.538481 9.812642 0.000000 25 C 2.091098 7.662529 5.632359 7.949965 0.000000 26 C 8.827781 3.025169 11.105645 1.403813 9.021990 27 C 8.043561 3.778223 9.786362 1.403241 7.819775 28 C 9.875862 4.409180 12.213703 2.425992 9.857168 29 C 9.178725 4.960035 11.021998 2.426899 8.764903 30 C 10.040311 5.218939 12.181525 2.803789 9.744446 31 C 11.270094 6.623811 13.453499 4.232324 10.825447 32 H 4.950100 4.211142 4.845005 5.688423 6.037987 33 H 3.197932 3.824558 6.131942 4.667028 3.871401 34 H 2.646654 4.615449 5.108003 6.068126 4.137750 35 H 6.411154 4.871963 5.726549 4.901724 6.528303 36 H 6.153470 5.781754 4.315248 6.398548 6.582370 37 H 7.009671 4.634555 5.932402 5.354865 7.593284 38 H 3.677024 5.670818 5.123761 5.637183 3.138655 39 H 4.687349 7.285792 3.372846 7.435445 4.275572 40 H 5.059062 8.515760 2.162758 9.990872 6.336663 41 H 5.778968 9.439942 2.145571 9.850963 5.538219 42 H 1.081145 6.945096 5.176443 8.215989 3.150722 43 H 7.614762 1.080592 9.826467 2.948701 8.471048 44 H 3.136862 8.480081 6.222612 8.511497 1.081498 45 H 8.940575 2.727260 11.341137 2.165885 9.360555 46 H 7.482973 4.044946 8.892095 2.147420 7.159669 47 H 10.702538 5.067647 13.197997 3.408813 10.742346 48 H 9.538011 5.902247 11.183180 3.410018 8.905555 26 27 28 29 30 26 C 0.000000 27 C 2.414814 0.000000 28 C 1.384950 2.789013 0.000000 29 C 2.790260 1.385853 2.427820 0.000000 30 C 2.412595 2.411696 1.403291 1.402086 0.000000 31 C 3.718202 3.718280 2.452909 2.452704 1.428536 32 H 6.810531 6.141458 8.078574 7.521069 8.394665 33 H 5.707282 5.029930 6.822046 6.264345 7.067975 34 H 7.065425 6.565440 8.294133 7.871314 8.656218 35 H 6.257204 4.667522 7.194584 5.857707 7.028359 36 H 7.708192 6.349094 8.765226 7.591782 8.719388 37 H 6.543750 5.511432 7.634541 6.766598 7.736489 38 H 6.933702 5.336917 7.797788 6.412429 7.575045 39 H 8.811943 7.057112 9.703147 8.134392 9.406397 40 H 11.149270 10.264419 12.389929 11.596695 12.600675 41 H 11.223110 9.518855 12.161295 10.600725 11.883001 42 H 9.150232 8.590170 10.277982 9.780980 10.570945 43 H 2.916592 4.325247 4.253611 5.325328 5.300277 44 H 9.580786 8.233959 10.303930 9.058915 10.068188 45 H 1.084862 3.405130 2.129811 3.875030 3.388619 46 H 3.393697 1.084022 3.872971 2.146591 3.397534 47 H 2.146475 3.873733 1.084725 3.410622 2.159980 48 H 3.875119 2.148143 3.410823 1.084865 2.158817 31 32 33 34 35 31 C 0.000000 32 H 9.794862 0.000000 33 H 8.388213 3.251356 0.000000 34 H 10.019804 2.605988 1.778814 0.000000 35 H 8.269190 3.059452 4.267607 4.749962 0.000000 36 H 9.998014 2.496633 4.717028 4.526611 1.776006 37 H 9.043842 2.473651 4.855191 4.877528 1.774104 38 H 8.745485 4.034313 2.601544 3.461049 3.493651 39 H 10.557194 4.320288 4.530184 4.581120 3.546675 40 H 13.959711 4.494292 6.149700 4.650942 6.436753 41 H 13.029694 5.807251 6.601914 6.115878 5.555964 42 H 11.846476 4.914825 3.579835 2.546469 6.846835 43 H 6.634517 5.142889 4.666806 5.398229 5.927509 44 H 11.052830 6.968908 4.766527 5.189982 7.122792 45 H 4.580776 6.844875 5.861600 7.047515 6.739753 46 H 4.596371 5.574199 4.597631 6.096793 3.778461 47 H 2.676301 8.956414 7.683272 9.111914 8.224260 48 H 2.676203 8.049163 6.788420 8.420125 6.056834 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990846 4.822639 0.000000 39 H 3.172971 4.713221 2.411174 0.000000 40 H 4.929171 6.131324 6.056078 4.951084 0.000000 41 H 4.522149 6.289161 4.767531 2.498403 4.300647 42 H 6.419930 7.186931 4.508377 5.357706 4.703060 43 H 6.815574 5.592776 6.667267 8.347069 9.355491 44 H 7.266448 8.339021 3.662634 4.659615 7.154730 45 H 8.034553 6.787377 7.428792 9.305103 11.176850 46 H 5.497556 4.861374 4.478843 6.058022 9.520564 47 H 9.760128 8.565595 8.808810 10.752656 13.285191 48 H 7.823789 7.155287 6.532210 8.122655 11.947405 41 42 43 44 45 41 H 0.000000 42 H 6.242949 0.000000 43 H 10.485473 7.610241 0.000000 44 H 5.805454 4.167951 9.290879 0.000000 45 H 11.652942 9.141014 2.248779 10.000927 0.000000 46 H 8.511792 8.089600 4.799211 7.550846 4.298557 47 H 13.206272 11.057693 4.699745 11.194475 2.451360 48 H 10.554115 10.226500 6.348139 9.085402 4.959866 46 47 48 46 H 0.000000 47 H 4.957696 0.000000 48 H 2.478739 4.306848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741847 0.0622628 0.0594892 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1766616382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000011 -0.000213 0.000029 Rot= 1.000000 -0.000095 -0.000014 0.000030 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1283 573. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977098 A.U. after 7 cycles NFock= 7 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 0.000004727 -0.000014382 -0.000004418 2 9 0.000000668 -0.000000680 -0.000000584 3 9 -0.000002038 0.000001305 -0.000001139 4 8 -0.000003586 -0.000004724 -0.000001871 5 7 -0.000009600 -0.000005394 0.000003469 6 7 0.000001810 -0.000004708 -0.000003269 7 7 0.000001680 0.000008939 0.000012358 8 7 0.000001795 0.000001144 0.000003714 9 7 0.000000866 0.000002690 -0.000000364 10 6 0.000005939 -0.000000231 -0.000002552 11 6 -0.000001256 0.000001591 0.000002456 12 6 -0.000000468 -0.000003267 -0.000000109 13 6 -0.000001433 -0.000001257 0.000003543 14 6 0.000000504 0.000001386 -0.000001536 15 6 -0.000003873 0.000010540 -0.000004799 16 6 0.000003132 -0.000000338 -0.000001629 17 6 -0.000001675 0.000002833 -0.000001011 18 6 0.000000636 -0.000006189 -0.000001932 19 6 -0.000003010 -0.000000571 -0.000002576 20 6 0.000001060 0.000002853 -0.000000521 21 6 0.000006926 -0.000002351 0.000007486 22 6 -0.000003771 0.000006140 0.000002558 23 6 0.000002016 0.000000690 0.000003074 24 6 -0.000000319 -0.000001804 -0.000002249 25 6 -0.000003420 0.000000153 -0.000003021 26 6 0.000003009 -0.000000186 0.000000609 27 6 -0.000001949 -0.000001113 0.000004169 28 6 0.000000546 -0.000000293 -0.000000533 29 6 0.000001513 0.000003022 -0.000003211 30 6 -0.000001532 0.000000290 0.000000121 31 6 -0.000001465 0.000001546 -0.000000419 32 1 0.000000438 -0.000002068 -0.000002768 33 1 0.000000036 -0.000001208 0.000003170 34 1 -0.000000706 -0.000003359 0.000000771 35 1 0.000000007 0.000002009 -0.000003109 36 1 0.000000305 0.000001259 -0.000003083 37 1 0.000000448 0.000000524 -0.000004565 38 1 0.000000865 0.000004046 0.000001335 39 1 -0.000000248 0.000002824 0.000000894 40 1 0.000000807 -0.000001412 -0.000000517 41 1 -0.000000382 0.000003516 0.000000546 42 1 0.000000138 -0.000004170 0.000002681 43 1 0.000002324 -0.000002458 -0.000000703 44 1 -0.000000305 0.000001542 0.000005846 45 1 -0.000000887 -0.000003460 -0.000003593 46 1 -0.000000196 0.000002863 -0.000001446 47 1 -0.000000077 -0.000001426 -0.000001407 48 1 0.000000004 0.000003341 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014382 RMS 0.000003307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010424 RMS 0.000001773 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 22 23 24 25 26 DE= -3.21D-08 DEPred=-4.01D-08 R= 8.02D-01 Trust test= 8.02D-01 RLast= 1.56D-02 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00233 0.00244 0.00325 0.00476 Eigenvalues --- 0.00608 0.00982 0.01314 0.01358 0.01493 Eigenvalues --- 0.01727 0.01795 0.01857 0.02048 0.02061 Eigenvalues --- 0.02126 0.02130 0.02148 0.02160 0.02171 Eigenvalues --- 0.02172 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02373 Eigenvalues --- 0.02456 0.02504 0.02711 0.02931 0.03824 Eigenvalues --- 0.04244 0.04855 0.04915 0.04988 0.05413 Eigenvalues --- 0.05593 0.05670 0.05681 0.05873 0.06170 Eigenvalues --- 0.06706 0.07910 0.08834 0.09278 0.12375 Eigenvalues --- 0.14359 0.15413 0.15635 0.15978 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16041 0.16098 0.16245 0.16385 0.17034 Eigenvalues --- 0.17927 0.18787 0.19579 0.21630 0.21997 Eigenvalues --- 0.22590 0.22741 0.23239 0.23780 0.23997 Eigenvalues --- 0.24313 0.24452 0.24747 0.24899 0.24995 Eigenvalues --- 0.25050 0.25481 0.25823 0.26059 0.26468 Eigenvalues --- 0.27107 0.27792 0.28788 0.29771 0.31383 Eigenvalues --- 0.31752 0.32913 0.33101 0.34055 0.34444 Eigenvalues --- 0.34479 0.34505 0.34592 0.34824 0.35139 Eigenvalues --- 0.35400 0.35413 0.35456 0.35472 0.35502 Eigenvalues --- 0.35541 0.35611 0.35867 0.35984 0.36495 Eigenvalues --- 0.36858 0.40136 0.41091 0.41822 0.42527 Eigenvalues --- 0.42728 0.43038 0.44501 0.45412 0.45858 Eigenvalues --- 0.46490 0.46808 0.46887 0.47520 0.47554 Eigenvalues --- 0.47773 0.48190 0.49503 0.50499 0.51986 Eigenvalues --- 0.52899 0.53706 0.55177 0.56569 0.61106 Eigenvalues --- 0.63825 0.64645 1.26225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.88916891D-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=T Rises=F RFO-DIIS coefs: 0.35200 0.80899 0.43795 -0.59894 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061084 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30678 0.00000 0.00003 -0.00002 0.00001 3.30679 R2 3.23507 -0.00000 -0.00002 0.00002 -0.00001 3.23506 R3 2.55499 0.00000 0.00001 -0.00000 0.00000 2.55499 R4 2.53432 0.00000 -0.00001 0.00001 0.00000 2.53432 R5 2.65707 -0.00000 -0.00001 0.00001 -0.00000 2.65707 R6 1.84695 0.00000 -0.00001 0.00001 0.00000 1.84695 R7 2.55389 0.00000 -0.00001 0.00001 -0.00000 2.55389 R8 2.73985 0.00000 0.00000 0.00001 0.00001 2.73986 R9 2.53598 -0.00000 0.00000 -0.00001 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00002 -0.00001 0.00001 2.60338 R12 2.50140 -0.00000 -0.00001 0.00000 -0.00000 2.50140 R13 2.50301 0.00001 0.00001 -0.00000 0.00001 2.50302 R14 2.55786 -0.00000 0.00002 -0.00001 0.00001 2.55787 R15 2.19855 0.00000 0.00001 -0.00001 0.00000 2.19855 R16 2.95195 -0.00000 0.00001 -0.00001 -0.00000 2.95195 R17 2.92390 0.00000 0.00001 -0.00001 0.00000 2.92390 R18 2.90089 -0.00000 -0.00001 0.00001 0.00000 2.90089 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84580 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00001 0.00001 -0.00000 2.05944 R24 2.63806 -0.00000 -0.00002 0.00001 -0.00001 2.63805 R25 2.64011 0.00000 0.00002 -0.00001 0.00001 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00001 2.61793 R30 2.63015 -0.00000 -0.00001 0.00001 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59610 0.00000 -0.00000 0.00000 0.00000 2.59610 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00001 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00001 -0.00001 0.00001 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00001 -0.00001 0.00000 2.65282 R41 2.65174 -0.00000 0.00001 -0.00001 -0.00000 2.65174 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00001 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00001 0.00000 -0.00000 2.05009 R45 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61888 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00001 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00001 0.00000 2.69954 A1 1.56324 0.00000 -0.00000 0.00000 0.00000 1.56324 A2 1.86946 0.00000 0.00002 -0.00000 0.00002 1.86948 A3 2.09801 0.00000 0.00001 -0.00001 0.00000 2.09801 A4 1.91033 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27447 0.00000 -0.00001 0.00001 0.00001 2.27448 A6 1.95675 -0.00000 0.00001 -0.00001 0.00000 1.95675 A7 1.79364 0.00001 0.00001 0.00000 0.00001 1.79365 A8 1.79184 0.00000 -0.00001 0.00001 0.00000 1.79185 A9 1.87346 -0.00000 0.00001 -0.00000 0.00000 1.87346 A10 1.90479 0.00001 0.00003 0.00001 0.00003 1.90482 A11 1.93153 -0.00000 -0.00001 -0.00000 -0.00001 1.93152 A12 1.91910 -0.00000 -0.00002 0.00001 -0.00001 1.91909 A13 1.90857 0.00000 -0.00001 0.00000 -0.00000 1.90856 A14 1.92572 -0.00000 0.00000 -0.00001 -0.00001 1.92570 A15 1.94270 0.00000 0.00001 -0.00001 0.00000 1.94270 A16 1.97260 0.00000 0.00000 0.00000 0.00001 1.97260 A17 1.85442 0.00000 -0.00001 0.00001 0.00001 1.85443 A18 1.92024 -0.00000 -0.00003 0.00002 -0.00001 1.92023 A19 1.89858 0.00000 -0.00000 -0.00000 -0.00001 1.89857 A20 1.87145 0.00000 0.00002 -0.00002 0.00000 1.87145 A21 1.94716 0.00001 -0.00000 0.00002 0.00002 1.94718 A22 1.89187 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00001 -0.00000 1.87691 A24 1.89625 -0.00000 0.00000 0.00001 0.00002 1.89627 A25 1.94540 -0.00000 0.00000 -0.00003 -0.00002 1.94538 A26 1.90522 0.00000 -0.00001 -0.00000 -0.00001 1.90521 A27 2.14803 -0.00000 0.00002 -0.00001 0.00001 2.14804 A28 2.10613 0.00000 -0.00001 0.00000 -0.00000 2.10613 A29 2.02901 0.00000 -0.00001 0.00001 -0.00000 2.02901 A30 1.92667 0.00000 0.00002 -0.00001 0.00000 1.92667 A31 1.93085 0.00000 0.00001 -0.00001 0.00001 1.93086 A32 1.91962 0.00000 -0.00001 0.00001 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89613 -0.00000 -0.00001 0.00001 -0.00001 1.89612 A35 1.89049 -0.00000 -0.00001 0.00000 -0.00000 1.89049 A36 1.98169 -0.00000 -0.00001 0.00001 -0.00001 1.98168 A37 2.10790 -0.00000 0.00001 -0.00002 -0.00001 2.10789 A38 2.19323 0.00000 -0.00000 0.00001 0.00001 2.19324 A39 2.08305 -0.00000 -0.00001 0.00001 -0.00000 2.08305 A40 2.04182 0.00000 -0.00001 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00001 -0.00001 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05678 -0.00000 0.00002 -0.00001 0.00000 2.05678 A44 2.09179 0.00000 -0.00002 0.00002 -0.00000 2.09178 A45 1.99994 0.00000 -0.00002 0.00001 -0.00000 1.99994 A46 2.07789 -0.00000 -0.00004 0.00002 -0.00002 2.07787 A47 2.20535 0.00000 0.00006 -0.00004 0.00003 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11036 -0.00000 0.00001 -0.00001 -0.00001 2.11035 A50 2.12413 0.00000 -0.00000 0.00001 0.00001 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 -0.00000 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1.06206 0.00000 -0.00009 0.00004 -0.00005 1.06202 D62 -1.02570 0.00000 -0.00009 0.00004 -0.00005 -1.02575 D63 1.92605 0.00000 0.00028 -0.00001 0.00027 1.92632 D64 -1.24675 -0.00000 0.00015 0.00000 0.00015 -1.24660 D65 -2.17364 0.00000 0.00027 -0.00001 0.00026 -2.17338 D66 0.93674 -0.00000 0.00014 0.00000 0.00015 0.93689 D67 -0.11160 0.00000 0.00027 -0.00001 0.00025 -0.11134 D68 2.99879 -0.00000 0.00014 -0.00000 0.00013 2.99892 D69 -0.00129 0.00000 0.00003 -0.00002 0.00001 -0.00128 D70 3.14137 -0.00000 0.00002 -0.00002 0.00000 3.14137 D71 3.13558 0.00000 0.00001 0.00001 0.00002 3.13559 D72 -0.00495 0.00000 0.00001 0.00000 0.00001 -0.00494 D73 3.14126 -0.00000 -0.00002 0.00002 -0.00000 3.14125 D74 0.00795 0.00000 -0.00002 0.00002 0.00000 0.00795 D75 0.00427 -0.00000 -0.00000 -0.00000 -0.00001 0.00426 D76 -3.12904 -0.00000 -0.00001 0.00000 -0.00001 -3.12904 D77 -3.13845 -0.00000 -0.00001 -0.00000 -0.00001 -3.13846 D78 0.00315 -0.00000 -0.00000 -0.00001 -0.00001 0.00314 D79 0.00210 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-0.00001 -0.00000 3.14085 D98 -0.00226 0.00000 0.00001 -0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 -0.00000 0.00000 0.00000 3.13790 D101 -3.14133 0.00000 0.00005 0.00000 0.00005 -3.14128 D102 0.00129 0.00000 0.00013 0.00000 0.00013 0.00141 D103 -0.00000 -0.00000 0.00004 0.00001 0.00004 0.00004 D104 -3.14057 0.00000 0.00011 0.00000 0.00011 -3.14046 D105 3.14154 -0.00000 -0.00005 0.00000 -0.00005 3.14149 D106 0.00081 0.00000 -0.00003 -0.00000 -0.00003 0.00079 D107 0.00021 -0.00000 -0.00004 -0.00000 -0.00004 0.00017 D108 -3.14052 0.00000 -0.00001 -0.00000 -0.00002 -3.14054 D109 -0.00021 0.00000 -0.00001 -0.00001 -0.00002 -0.00023 D110 -3.14127 0.00000 0.00002 -0.00000 0.00001 -3.14125 D111 3.14038 -0.00000 -0.00008 -0.00001 -0.00009 3.14029 D112 -0.00068 -0.00000 -0.00006 0.00000 -0.00006 -0.00074 D113 -0.00020 0.00000 0.00001 -0.00000 0.00001 -0.00019 D114 -3.14152 0.00000 0.00003 -0.00000 0.00002 -3.14149 D115 3.14052 -0.00000 -0.00001 0.00000 -0.00001 3.14051 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00022 0.00000 -0.00002 0.00001 -0.00001 0.00021 D118 -3.14139 -0.00000 -0.00000 0.00001 0.00000 -3.14139 D119 3.14128 -0.00000 -0.00004 0.00000 -0.00004 3.14123 D120 -0.00033 -0.00000 -0.00003 -0.00000 -0.00003 -0.00036 D121 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 D122 3.14159 -0.00000 0.00001 -0.00000 0.00000 -3.14159 D123 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00027 -0.00000 -0.00001 0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004069 0.000006 NO RMS Displacement 0.000611 0.000004 NO Predicted change in Energy=-7.318650D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751858 -1.712666 2.561954 2 9 0 -3.569332 -1.145795 1.730455 3 9 0 -7.009884 -1.112632 -1.440276 4 8 0 -0.873811 0.292928 -1.257254 5 7 0 -2.132666 2.040549 0.733285 6 7 0 1.550794 -1.017024 0.228825 7 7 0 -1.825597 2.744097 -0.378996 8 7 0 -3.487411 3.760813 0.755155 9 7 0 8.663528 0.924095 -1.671532 10 6 0 -1.561680 -0.208811 -0.138283 11 6 0 -0.886371 -1.561240 0.255500 12 6 0 -1.439535 0.801480 1.027228 13 6 0 -3.038319 -0.457059 -0.476517 14 6 0 -0.804994 -2.511948 -0.941981 15 6 0 0.478844 -1.382217 0.865386 16 6 0 -3.969009 -0.908899 0.460745 17 6 0 -3.519341 -0.240323 -1.770153 18 6 0 2.652635 -0.967540 1.054303 19 6 0 -5.304006 -1.136676 0.169042 20 6 0 -4.850791 -0.454744 -2.114258 21 6 0 -3.124301 2.658455 1.393405 22 6 0 2.404556 -1.314462 2.360222 23 6 0 -5.722094 -0.899906 -1.132198 24 6 0 3.949635 -0.565413 0.490565 25 6 0 -2.668325 3.763286 -0.322450 26 6 0 5.112828 -0.514922 1.274864 27 6 0 4.036867 -0.220730 -0.866883 28 6 0 6.325261 -0.133124 0.725020 29 6 0 5.244337 0.162664 -1.428682 30 6 0 6.398541 0.208829 -0.633995 31 6 0 7.646868 0.603040 -1.205829 32 1 0 -1.526286 -2.011795 1.020111 33 1 0 -0.381765 1.026986 1.184850 34 1 0 -1.860868 0.400086 1.948667 35 1 0 -0.152345 -2.098222 -1.712116 36 1 0 -1.796619 -2.676426 -1.371180 37 1 0 -0.403120 -3.477967 -0.625446 38 1 0 -1.073711 1.247988 -1.313283 39 1 0 -2.815769 0.099428 -2.521695 40 1 0 -5.988832 -1.486030 0.932466 41 1 0 -5.210517 -0.282982 -3.122470 42 1 0 -3.537468 2.280743 2.318338 43 1 0 3.087646 -1.359770 3.196295 44 1 0 -2.682944 4.530252 -1.084807 45 1 0 5.078118 -0.776464 2.327153 46 1 0 3.139856 -0.257963 -1.474412 47 1 0 7.217424 -0.098209 1.341016 48 1 0 5.299709 0.427057 -2.479377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436825 0.000000 3 F 8.753429 4.678892 0.000000 4 O 4.609941 4.273426 6.297657 0.000000 5 N 5.074557 3.634714 6.201143 2.932770 0.000000 6 N 2.562363 5.337337 8.722399 3.130992 4.813637 7 N 5.929182 4.756224 6.548092 2.772267 1.351459 8 N 7.155061 5.003272 6.401422 4.786118 2.189777 9 N 9.352509 12.864713 15.806884 9.567175 11.116988 10 C 3.860741 2.898412 5.674064 1.406059 2.478967 11 C 2.833100 3.089720 6.369797 2.393015 3.841147 12 C 3.671310 2.970260 6.386014 2.407805 1.449870 13 C 5.017399 2.372142 4.139074 2.420150 2.919225 14 C 3.916657 4.080423 6.380207 2.823377 5.029359 15 C 1.749879 4.146320 7.840267 3.023472 4.307292 16 C 5.229503 1.352045 3.591978 3.738470 3.485065 17 C 6.259240 3.616163 3.612981 2.747045 3.659569 18 C 2.537947 6.261136 9.980393 4.400897 5.661338 19 C 6.536917 2.333921 2.345315 4.868750 4.524437 20 C 7.405336 4.111144 2.355579 4.136404 4.660814 21 C 5.957920 3.844994 6.111350 4.205523 1.341979 22 C 1.711920 6.009358 10.154614 5.139798 5.872768 23 C 7.497960 3.590213 1.341107 4.994431 5.001030 24 C 3.979022 7.642580 11.141752 5.201658 6.621505 25 C 7.071315 5.396787 6.623688 4.017154 2.090295 26 C 4.702048 8.716965 12.437419 6.550122 7.702008 27 C 4.977356 8.090499 11.097521 4.952877 6.762918 28 C 6.077178 9.996968 13.545258 7.479142 8.732779 29 C 6.294791 9.453728 12.320407 6.121935 7.913325 30 C 6.766924 10.333641 13.497489 7.299495 8.832109 31 C 8.191449 11.725329 14.758688 8.526475 10.073027 32 H 2.767074 2.329932 6.077158 3.305127 4.107488 33 H 3.269129 3.896056 7.443199 2.597079 2.072891 34 H 3.415579 2.314350 6.347095 3.356143 2.059647 35 H 4.385649 4.943097 6.933334 2.538702 5.199142 36 H 4.784675 3.886578 5.443194 3.111530 5.176056 37 H 3.822274 4.584124 7.064566 3.852321 5.940665 38 H 5.207267 4.606806 6.389586 0.977363 2.436797 39 H 6.469555 4.494354 4.497683 2.325394 3.850905 40 H 6.938551 2.570316 2.609957 5.841490 5.229383 41 H 8.361016 5.195076 2.599195 4.755809 5.453330 42 H 5.865575 3.476749 6.140020 4.881735 2.131562 43 H 2.445983 6.819812 11.113909 6.185358 6.699272 44 H 8.004421 6.397569 7.119755 4.610598 3.131595 45 H 4.432621 8.675877 12.665951 7.029725 7.903883 46 H 4.910289 7.488165 10.185717 4.057112 6.160890 47 H 6.775006 10.844502 14.532066 8.507178 9.610817 48 H 7.118734 9.942657 12.448953 6.294753 8.256194 6 7 8 9 10 6 N 0.000000 7 N 5.090726 0.000000 8 N 6.963351 2.254249 0.000000 9 N 7.613823 10.724029 12.711456 0.000000 10 C 3.236583 2.974435 4.501621 10.401404 0.000000 11 C 2.497329 4.452040 5.944688 10.054398 1.562105 12 C 3.589773 2.429048 3.609082 10.458023 1.547263 13 C 4.676646 3.424559 4.416916 11.843516 1.535087 14 C 3.025775 5.383734 7.030161 10.099086 2.554005 15 C 1.299097 4.887270 6.495698 8.873787 2.558900 16 C 5.525730 4.317842 4.703704 12.941695 2.577633 17 C 5.505038 3.702817 4.731521 12.238787 2.548810 18 C 1.377649 5.990422 7.755448 6.865806 4.445040 19 C 6.856105 5.240237 5.256325 14.238206 3.867866 20 C 6.840064 4.732390 5.278565 13.591689 3.844894 21 C 6.059860 2.198949 1.324540 12.302633 3.606809 22 C 2.315217 6.470658 7.940399 7.774376 4.816224 23 C 7.400067 5.387835 5.502564 14.510823 4.332958 24 C 2.454974 6.712846 8.607897 5.395748 5.558525 25 C 6.399706 1.323682 1.353566 11.759759 4.127486 26 C 3.746251 7.842079 9.618531 4.833166 6.829330 27 C 2.831117 6.587619 8.665937 4.833640 5.645771 28 C 4.880883 8.713996 10.557092 3.511220 7.934409 29 C 4.216782 7.599315 9.693257 3.511357 6.937217 30 C 5.074232 8.609823 10.596150 2.591959 7.986568 31 C 6.468768 9.746556 11.738363 1.163423 9.305703 32 H 3.329282 4.966447 6.102395 10.940599 2.143334 33 H 2.970983 2.734728 4.159747 9.486139 2.161036 34 H 4.074983 3.303581 3.919771 11.141963 2.194455 35 H 2.799451 5.293867 7.179024 9.319639 2.834263 36 H 4.064333 5.510657 6.986998 11.066555 2.768457 37 H 3.256347 6.387352 7.988670 10.132944 3.502423 38 H 3.794259 1.917438 4.051997 9.749209 1.934167 39 H 5.280028 3.544837 4.959293 11.540240 2.710794 40 H 7.586899 6.078358 5.815317 15.075847 4.730483 41 H 7.581907 5.305426 5.861514 14.001835 4.714327 42 H 6.413403 3.228128 2.153290 12.908286 4.017039 43 H 3.359356 7.332421 8.683946 7.746111 5.836125 44 H 7.100876 2.103226 2.150503 11.920195 4.961034 45 H 4.111309 8.208463 9.819692 5.633520 7.105457 46 H 2.449961 5.904915 8.064874 5.652175 4.887954 47 H 5.847384 9.633970 11.394244 3.494534 8.903552 48 H 4.845007 7.781404 9.939296 3.494988 7.277616 11 12 13 14 15 11 C 0.000000 12 C 2.546370 0.000000 13 C 2.527042 2.530074 0.000000 14 C 1.531152 3.906306 3.070336 0.000000 15 C 1.505929 2.911169 3.876474 2.488193 0.000000 16 C 3.157583 3.105565 1.395995 3.814236 4.491231 17 C 3.575000 3.638171 1.397087 3.635083 4.922954 18 C 3.676292 4.458253 5.915315 4.280834 2.221039 19 C 4.438832 4.407615 2.451931 4.833928 5.829798 20 C 4.749390 4.804549 2.442797 4.687728 6.176041 21 C 4.910090 2.533945 3.634616 6.129134 5.439531 22 C 3.914199 4.585970 6.197347 4.758122 2.438748 23 C 5.074178 5.089022 2.797978 5.178102 6.532580 24 C 4.943063 5.585656 7.055387 5.333636 3.585254 25 C 5.644463 3.479059 4.239333 6.575286 6.147506 26 C 6.174486 6.687878 8.337379 6.627453 4.732197 27 C 5.224460 5.884178 7.089887 5.357139 4.124238 28 C 7.366654 7.826677 9.445911 7.699235 5.980011 29 C 6.587404 7.149386 8.360207 6.632105 5.509930 30 C 7.549456 8.034074 9.461635 7.706387 6.310498 31 C 8.923887 9.358881 10.762384 9.011477 7.720864 32 H 1.094130 2.814621 2.635022 2.149470 2.107333 33 H 2.795931 1.092967 3.466959 4.150491 2.578170 34 H 2.768259 1.089811 2.828888 4.236822 3.134383 35 H 2.167638 4.191555 3.542452 1.090975 2.748559 36 H 2.172160 4.239776 2.695892 1.092971 3.443100 37 H 2.164126 4.703100 4.011526 1.093111 2.718935 38 H 3.223032 2.410641 2.732590 3.787768 3.751667 39 H 3.767387 3.870626 2.131188 3.654860 4.951976 40 H 5.147723 5.092914 3.427760 5.606981 6.468857 41 H 5.634080 5.711073 3.427800 5.397356 7.034212 42 H 5.103376 2.873413 3.944099 6.408274 5.626642 43 H 4.947897 5.465458 7.199436 5.797024 3.498499 44 H 6.490791 4.462118 5.036822 7.289696 6.982653 45 H 6.362605 6.830777 8.592969 6.950550 4.863849 46 H 4.571829 5.324607 6.261411 4.574469 3.717470 47 H 8.306040 8.709240 10.421730 8.683168 6.876290 48 H 7.049855 7.606174 8.620662 6.947570 6.140167 16 17 18 19 20 16 C 0.000000 17 C 2.371940 0.000000 18 C 6.648452 6.826396 0.000000 19 C 1.385349 2.783695 8.007523 0.000000 20 C 2.759427 1.391812 8.161135 2.425674 0.000000 21 C 3.782777 4.308953 6.829042 4.544580 4.997647 22 C 6.662944 7.301118 1.373799 8.015909 8.567388 23 C 2.368725 2.386243 8.655717 1.387114 1.386283 24 C 7.926146 7.810386 1.470277 9.276831 9.178498 25 C 4.912686 4.341539 7.251812 5.585518 5.075973 26 C 9.126761 9.157614 2.511188 10.493801 10.524423 27 C 8.144337 7.610031 2.482897 9.442670 8.977815 28 C 10.326841 10.156454 3.780590 11.685721 11.535556 29 C 9.465934 8.779581 3.762910 10.747490 10.137199 30 C 10.484935 9.992847 4.273875 11.806984 11.365693 31 C 11.831822 11.212223 5.702393 13.139331 12.575198 32 H 2.737913 3.859528 4.307553 3.970053 4.827112 33 H 4.140084 4.492494 3.633559 5.471907 5.749072 34 H 2.893374 4.121927 4.800207 4.169401 5.116418 35 H 4.550026 3.846013 4.098710 5.568028 4.993809 36 H 3.346548 3.010241 5.347814 4.128545 3.849156 37 H 4.527194 4.637190 4.296677 5.489221 5.580163 38 H 4.022696 2.899122 4.939603 5.077333 4.219856 39 H 3.352854 1.084094 6.620395 3.867731 2.148121 40 H 2.152972 3.867082 8.657865 1.083443 3.411922 41 H 3.843507 2.165792 8.929905 3.401703 1.084157 42 H 3.716274 4.803317 7.103977 4.406686 5.371741 43 H 7.581748 8.340927 2.220633 8.923781 9.593739 44 H 5.798884 4.891589 7.954238 6.368373 5.532585 45 H 9.238588 9.538955 2.745838 10.610169 10.881767 46 H 7.396249 6.665784 2.671194 8.647074 8.018638 47 H 11.250261 11.179343 4.655668 12.618960 12.558178 48 H 9.815203 8.872657 4.630205 11.040750 10.195269 21 22 23 24 25 21 C 0.000000 22 C 6.876559 0.000000 23 C 5.078300 8.855015 0.000000 24 C 7.826175 2.538496 9.812624 0.000000 25 C 2.091106 7.662531 5.632633 7.949593 0.000000 26 C 8.828062 3.025228 11.105751 1.403814 9.022241 27 C 8.042446 3.778213 9.786163 1.403239 7.818465 28 C 9.875924 4.409237 12.213761 2.425993 9.857169 29 C 9.177540 4.960045 11.021776 2.426903 8.763472 30 C 10.039699 5.218973 12.181432 2.803789 9.743680 31 C 11.269376 6.623849 13.453379 4.232324 10.824543 32 H 4.950176 4.211138 4.844950 5.688422 6.038070 33 H 3.197921 3.824586 6.131944 4.666775 3.871389 34 H 2.646660 4.615505 5.107914 6.067964 4.137762 35 H 6.411143 4.871956 5.726637 4.901790 6.528292 36 H 6.153587 5.781710 4.315379 6.398586 6.582523 37 H 7.009727 4.634437 5.932511 5.354897 7.593333 38 H 3.677023 5.670902 5.123837 5.637046 3.138674 39 H 4.687411 7.285876 3.372846 7.435484 4.275777 40 H 5.059126 8.515684 2.162760 9.990792 6.336868 41 H 5.779055 9.439978 2.145573 9.850998 5.538514 42 H 1.081144 6.945134 5.176419 8.215720 3.150731 43 H 7.614777 1.080594 9.826437 2.948729 8.471038 44 H 3.136870 8.480068 6.222964 8.511093 1.081498 45 H 8.941489 2.727356 11.341381 2.165888 9.361469 46 H 7.481279 4.044907 8.891757 2.147418 7.157683 47 H 10.702954 5.067717 13.198130 3.408812 10.742733 48 H 9.536327 5.902247 11.182837 3.410023 8.903501 26 27 28 29 30 26 C 0.000000 27 C 2.414813 0.000000 28 C 1.384951 2.789009 0.000000 29 C 2.790265 1.385854 2.427822 0.000000 30 C 2.412596 2.411693 1.403291 1.402086 0.000000 31 C 3.718203 3.718277 2.452909 2.452703 1.428536 32 H 6.810533 6.141443 8.078568 7.521049 8.394648 33 H 5.707551 5.028987 6.822132 6.263434 7.067540 34 H 7.065669 6.564755 8.294234 7.870628 8.655897 35 H 6.257071 4.667858 7.194485 5.857996 7.028438 36 H 7.708055 6.349356 8.765122 7.592022 8.719449 37 H 6.543432 5.511929 7.634319 6.767063 7.736609 38 H 6.933947 5.336142 7.797880 6.411627 7.574684 39 H 8.812148 7.056879 9.703281 8.134125 9.406322 40 H 11.149311 10.264175 12.389926 11.596434 12.600530 41 H 11.223271 9.518701 12.161406 10.600541 11.882955 42 H 9.150530 8.589153 10.278075 9.779903 10.570401 43 H 2.916681 4.325257 4.253705 5.325366 5.300345 44 H 9.581017 8.232568 10.303897 9.057364 10.067338 45 H 1.084860 3.405130 2.129808 3.875034 3.388617 46 H 3.393695 1.084024 3.872969 2.146592 3.397532 47 H 2.146474 3.873728 1.084724 3.410624 2.159980 48 H 3.875123 2.148147 3.410824 1.084865 2.158817 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387730 3.251347 0.000000 34 H 10.019434 2.606019 1.778810 0.000000 35 H 8.269272 3.059452 4.267548 4.749939 0.000000 36 H 9.998084 2.496616 4.717029 4.526637 1.776005 37 H 9.043990 2.473665 4.855123 4.877539 1.774102 38 H 8.745055 4.034320 2.601595 3.461050 3.493580 39 H 10.557078 4.320234 4.530255 4.581088 3.546676 40 H 13.959542 4.494266 6.149646 4.650827 6.436860 41 H 13.029616 5.807179 6.601959 6.115812 5.556014 42 H 11.845835 4.914888 3.579827 2.546471 6.846820 43 H 6.634593 5.142887 4.666833 5.398283 5.927509 44 H 11.051817 6.968997 4.766513 5.189994 7.122788 45 H 4.580772 6.844892 5.862389 7.048194 6.739472 46 H 4.596371 5.574176 4.596148 6.095714 3.779106 47 H 2.676302 8.956409 7.683627 9.112240 8.224061 48 H 2.676201 8.049138 6.787165 8.419154 6.057278 36 37 38 39 40 36 H 0.000000 37 H 1.772125 0.000000 38 H 3.990861 4.822599 0.000000 39 H 3.172967 4.713215 2.411269 0.000000 40 H 4.929349 6.131483 6.056126 4.951084 0.000000 41 H 4.522200 6.289207 4.767619 2.498396 4.300651 42 H 6.420018 7.186984 4.508365 5.357695 4.703021 43 H 6.815531 5.592666 6.667352 8.347155 9.355390 44 H 7.266622 8.339075 3.662662 4.659880 7.154993 45 H 8.034272 6.786746 7.429413 9.305481 11.177030 46 H 5.498036 4.862288 4.477498 6.057557 9.520197 47 H 9.759928 8.565187 8.809113 10.752887 13.285261 48 H 7.824166 7.156013 6.531017 8.122199 11.947038 41 42 43 44 45 41 H 0.000000 42 H 6.242929 0.000000 43 H 10.485503 7.610274 0.000000 44 H 5.805852 4.167961 9.290851 0.000000 45 H 11.653236 9.141931 2.248917 10.001839 0.000000 46 H 8.511489 8.088054 4.799188 7.548761 4.298558 47 H 13.206459 11.058131 4.699858 11.194845 2.451353 48 H 10.553794 10.224965 6.348167 9.083159 4.959869 46 47 48 46 H 0.000000 47 H 4.957693 0.000000 48 H 2.478744 4.306849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741722 0.0622666 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1787731004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000004 0.000019 0.000003 Rot= 1.000000 0.000008 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3528 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 6 cycles NFock= 6 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 -0.000001032 -0.000004063 -0.000003925 2 9 0.000000309 -0.000002306 -0.000000620 3 9 -0.000000342 0.000001379 -0.000000245 4 8 -0.000001808 -0.000000324 -0.000000518 5 7 -0.000002769 -0.000002515 0.000004058 6 7 0.000001958 -0.000000221 -0.000001458 7 7 0.000001446 0.000000610 0.000003042 8 7 0.000001296 -0.000001270 0.000005113 9 7 -0.000000711 0.000002154 0.000000105 10 6 0.000002739 0.000000583 0.000000259 11 6 -0.000000389 0.000000290 0.000000146 12 6 0.000000582 -0.000000343 0.000000079 13 6 -0.000001359 0.000000282 -0.000001582 14 6 0.000000123 0.000000170 -0.000003556 15 6 0.000000041 -0.000000477 -0.000001299 16 6 -0.000000159 -0.000001172 0.000000486 17 6 -0.000000729 0.000002095 -0.000000023 18 6 -0.000003041 -0.000001596 -0.000002235 19 6 0.000000075 -0.000000365 -0.000000610 20 6 -0.000000574 0.000002113 0.000000750 21 6 0.000001088 -0.000000695 0.000003700 22 6 0.000001475 -0.000002339 0.000000404 23 6 0.000000514 0.000001531 -0.000000790 24 6 0.000001644 -0.000000106 -0.000001410 25 6 -0.000001877 0.000000215 0.000006106 26 6 0.000002591 -0.000000832 -0.000000750 27 6 -0.000001694 0.000000313 0.000000094 28 6 -0.000001048 -0.000001012 -0.000000221 29 6 0.000000727 0.000002044 -0.000000361 30 6 -0.000000612 0.000000913 -0.000001060 31 6 0.000000205 0.000002156 -0.000000502 32 1 0.000000537 -0.000001380 -0.000001951 33 1 0.000000158 -0.000001240 0.000001967 34 1 -0.000000093 -0.000003154 0.000000593 35 1 -0.000000181 0.000002391 -0.000002229 36 1 -0.000000082 0.000001762 -0.000002937 37 1 -0.000000109 0.000000819 -0.000004100 38 1 0.000000452 0.000002682 0.000002196 39 1 0.000000416 0.000002990 0.000001273 40 1 0.000000298 -0.000001497 -0.000000760 41 1 -0.000000662 0.000003559 0.000000537 42 1 -0.000000313 -0.000003053 0.000003082 43 1 0.000002527 -0.000003051 -0.000002246 44 1 -0.000000179 0.000001089 0.000005939 45 1 -0.000001895 -0.000003578 -0.000002028 46 1 0.000000144 0.000002364 -0.000000924 47 1 0.000000464 -0.000001223 -0.000001266 48 1 -0.000000152 0.000003310 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002740 RMS 0.000000574 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 22 23 24 25 26 27 DE= -5.91D-09 DEPred=-7.32D-09 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.89D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00234 0.00278 0.00329 0.00493 Eigenvalues --- 0.00602 0.00978 0.01321 0.01344 0.01492 Eigenvalues --- 0.01764 0.01797 0.01877 0.02049 0.02061 Eigenvalues --- 0.02126 0.02130 0.02157 0.02162 0.02171 Eigenvalues --- 0.02174 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02452 Eigenvalues --- 0.02504 0.02587 0.02923 0.03620 0.03813 Eigenvalues --- 0.04417 0.04872 0.04918 0.05022 0.05423 Eigenvalues --- 0.05596 0.05681 0.05718 0.05866 0.06182 Eigenvalues --- 0.06717 0.07958 0.08847 0.09304 0.12419 Eigenvalues --- 0.14458 0.15457 0.15640 0.15975 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16011 Eigenvalues --- 0.16048 0.16090 0.16270 0.16387 0.16974 Eigenvalues --- 0.17921 0.18678 0.19688 0.21835 0.22008 Eigenvalues --- 0.22642 0.22804 0.23163 0.23722 0.24035 Eigenvalues --- 0.24325 0.24452 0.24776 0.24908 0.24989 Eigenvalues --- 0.25057 0.25514 0.25834 0.26072 0.26528 Eigenvalues --- 0.27516 0.27942 0.28794 0.29754 0.31358 Eigenvalues --- 0.31750 0.32969 0.33417 0.34167 0.34444 Eigenvalues --- 0.34484 0.34518 0.34612 0.34824 0.35121 Eigenvalues --- 0.35399 0.35413 0.35441 0.35483 0.35496 Eigenvalues --- 0.35565 0.35622 0.35860 0.36003 0.36413 Eigenvalues --- 0.36785 0.40862 0.41074 0.41815 0.42489 Eigenvalues --- 0.42711 0.43039 0.44452 0.45575 0.45820 Eigenvalues --- 0.46507 0.46815 0.46843 0.47523 0.47551 Eigenvalues --- 0.47749 0.48240 0.49596 0.50407 0.51988 Eigenvalues --- 0.52851 0.53710 0.55169 0.56580 0.61096 Eigenvalues --- 0.63834 0.64640 1.26083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.74114312D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16005 -1.16005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073174 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30679 -0.00000 0.00002 -0.00002 0.00000 3.30679 R2 3.23506 0.00000 -0.00001 0.00001 0.00001 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65707 -0.00000 -0.00001 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00001 -0.00001 0.00000 2.73986 R9 2.53597 -0.00000 -0.00001 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60338 -0.00000 0.00001 -0.00001 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00001 -0.00001 -0.00000 2.50302 R14 2.55787 -0.00000 0.00001 -0.00001 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00001 -0.00000 2.92390 R18 2.90089 0.00000 0.00000 0.00001 0.00001 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00001 0.00001 0.00000 2.63805 R25 2.64011 -0.00000 0.00001 -0.00001 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06165 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00001 -0.00001 0.00000 2.61793 R30 2.63014 0.00000 -0.00001 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59610 0.00000 0.00000 0.00000 0.00000 2.59610 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00001 0.00001 -0.00000 2.62126 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00001 -0.00001 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61888 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56324 0.00000 0.00000 -0.00000 0.00000 1.56324 A2 1.86948 0.00000 0.00002 -0.00001 0.00001 1.86948 A3 2.09801 -0.00000 0.00000 -0.00001 -0.00001 2.09801 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27448 0.00000 0.00001 0.00000 0.00001 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00001 -0.00001 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87346 -0.00000 0.00001 -0.00000 0.00000 1.87347 A10 1.90482 0.00000 0.00004 -0.00002 0.00001 1.90484 A11 1.93152 -0.00000 -0.00001 -0.00000 -0.00001 1.93151 A12 1.91909 -0.00000 -0.00002 0.00001 -0.00001 1.91908 A13 1.90856 0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92570 -0.00000 -0.00002 0.00001 -0.00001 1.92570 A15 1.94270 -0.00000 0.00000 -0.00001 -0.00001 1.94270 A16 1.97260 0.00000 0.00001 -0.00000 0.00000 1.97261 A17 1.85443 0.00000 0.00001 -0.00000 0.00001 1.85444 A18 1.92023 -0.00000 -0.00001 0.00001 -0.00000 1.92022 A19 1.89857 0.00000 -0.00001 0.00001 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94718 0.00000 0.00002 -0.00001 0.00001 1.94719 A22 1.89186 -0.00000 -0.00001 0.00000 -0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00001 0.00000 1.87691 A24 1.89627 0.00000 0.00002 -0.00001 0.00001 1.89627 A25 1.94538 -0.00000 -0.00002 0.00001 -0.00002 1.94536 A26 1.90521 0.00000 -0.00001 0.00001 -0.00000 1.90521 A27 2.14804 -0.00000 0.00001 -0.00000 0.00001 2.14804 A28 2.10613 -0.00000 -0.00001 -0.00000 -0.00001 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92667 -0.00000 0.00000 -0.00001 -0.00001 1.92666 A31 1.93086 -0.00000 0.00001 -0.00001 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00001 0.00001 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 -0.00001 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2.14403 0.00000 -0.00001 0.00001 0.00000 2.14404 A56 2.21210 -0.00000 0.00001 -0.00001 -0.00000 2.21209 A57 1.92313 -0.00000 0.00000 -0.00001 -0.00001 1.92312 A58 2.10522 0.00000 -0.00000 0.00002 0.00002 2.10524 A59 2.25483 -0.00000 0.00000 -0.00001 -0.00001 2.25482 A60 2.06900 -0.00000 0.00001 -0.00001 0.00000 2.06900 A61 2.08487 -0.00000 -0.00001 0.00000 -0.00000 2.08487 A62 2.12931 0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00003 -0.00002 0.00000 2.12535 A64 2.08625 0.00000 -0.00002 0.00001 -0.00001 2.08624 A65 2.07158 0.00000 -0.00000 0.00001 0.00001 2.07159 A66 2.00189 0.00000 -0.00001 0.00001 -0.00000 2.00189 A67 2.12296 -0.00000 0.00001 -0.00001 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10219 -0.00000 0.00001 -0.00002 -0.00001 2.10218 A71 2.07095 0.00000 -0.00001 0.00002 0.00001 2.07097 A72 2.11095 -0.00000 0.00001 -0.00001 -0.00000 2.11095 A73 2.07404 0.00000 -0.00001 0.00000 -0.00000 2.07404 A74 2.09819 -0.00000 -0.00000 0.00001 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09837 0.00000 -0.00000 0.00001 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 -0.00001 0.00001 -0.00000 2.09046 A79 2.09961 0.00000 0.00001 -0.00000 0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A82 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 -0.00000 2.09620 A84 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 A85 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D1 0.00715 0.00000 0.00012 -0.00014 -0.00002 0.00713 D2 3.12098 0.00000 0.00000 -0.00004 -0.00004 3.12094 D3 -0.00373 -0.00000 -0.00013 0.00014 0.00001 -0.00371 D4 3.14087 -0.00000 -0.00015 0.00004 -0.00011 3.14076 D5 -2.80529 0.00000 0.00012 -0.00003 0.00009 -2.80520 D6 -0.72604 0.00000 0.00012 -0.00003 0.00009 -0.72595 D7 1.39635 0.00000 0.00012 -0.00003 0.00009 1.39643 D8 3.11399 0.00000 0.00002 0.00003 0.00005 3.11404 D9 -0.00129 -0.00000 -0.00007 0.00007 -0.00000 -0.00129 D10 -0.98097 -0.00000 -0.00010 0.00009 -0.00001 -0.98098 D11 1.10626 -0.00000 -0.00006 0.00007 0.00001 1.10626 D12 -3.11926 -0.00000 -0.00008 0.00008 0.00001 -3.11925 D13 2.12808 -0.00000 0.00002 0.00004 0.00006 2.12814 D14 -2.06788 0.00000 0.00005 0.00002 0.00007 -2.06780 D15 -0.01020 0.00000 0.00004 0.00004 0.00007 -0.01013 D16 -0.00369 0.00000 0.00006 -0.00005 0.00001 -0.00369 D17 -3.13844 -0.00000 0.00002 -0.00002 -0.00001 -3.13845 D18 -3.11546 -0.00000 -0.00005 -0.00001 -0.00006 -3.11552 D19 0.03297 -0.00000 -0.00009 0.00002 -0.00007 0.03290 D20 -0.00842 -0.00000 -0.00008 0.00010 0.00002 -0.00840 D21 -3.12065 0.00000 0.00005 -0.00001 0.00004 -3.12061 D22 0.00555 -0.00000 -0.00003 0.00002 -0.00001 0.00554 D23 -3.13733 -0.00000 0.00007 -0.00002 0.00005 -3.13728 D24 0.00595 0.00000 0.00006 -0.00006 -0.00000 0.00595 D25 -3.14026 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0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14099 -0.00000 0.00001 -0.00000 0.00000 -3.14099 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D85 -0.00007 0.00000 0.00012 -0.00013 -0.00000 -0.00008 D86 3.13819 0.00000 0.00014 -0.00001 0.00013 3.13832 D87 -3.14027 0.00000 0.00001 -0.00008 -0.00007 -3.14034 D88 -0.00201 0.00000 0.00003 0.00004 0.00006 -0.00195 D89 -3.12457 0.00000 0.00093 0.00011 0.00105 -3.12352 D90 0.01730 0.00000 0.00095 0.00010 0.00105 0.01836 D91 0.01558 0.00000 0.00105 0.00007 0.00111 0.01669 D92 -3.12574 0.00000 0.00106 0.00006 0.00112 -3.12462 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 -0.00001 0.00000 -0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 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3.14049 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00021 -0.00000 -0.00001 -0.00001 -0.00002 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14123 -0.00000 -0.00005 -0.00000 -0.00005 3.14118 D120 -0.00036 -0.00000 -0.00004 -0.00000 -0.00004 -0.00040 D121 -0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 D122 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D123 3.14131 -0.00000 0.00000 0.00001 0.00001 3.14131 D124 -0.00028 -0.00000 -0.00001 0.00000 -0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.004937 0.000006 NO RMS Displacement 0.000732 0.000004 NO Predicted change in Energy=-1.337959D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751872 -1.712815 2.562093 2 9 0 -3.569357 -1.145571 1.730591 3 9 0 -7.009924 -1.112677 -1.440126 4 8 0 -0.873784 0.292583 -1.257360 5 7 0 -2.132478 2.040598 0.732921 6 7 0 1.550734 -1.017075 0.228970 7 7 0 -1.825304 2.743957 -0.379452 8 7 0 -3.486992 3.761047 0.754545 9 7 0 8.663210 0.924818 -1.671466 10 6 0 -1.561661 -0.208946 -0.138301 11 6 0 -0.886419 -1.561347 0.255688 12 6 0 -1.439464 0.801509 1.027061 13 6 0 -3.038319 -0.457171 -0.476483 14 6 0 -0.805086 -2.512233 -0.941656 15 6 0 0.478806 -1.382305 0.865545 16 6 0 -3.969025 -0.908835 0.460848 17 6 0 -3.519340 -0.240588 -1.770145 18 6 0 2.652600 -0.967634 1.054413 19 6 0 -5.304037 -1.136585 0.169185 20 6 0 -4.850802 -0.454989 -2.114212 21 6 0 -3.124034 2.658728 1.392951 22 6 0 2.404568 -1.314614 2.360326 23 6 0 -5.722121 -0.899973 -1.132085 24 6 0 3.949560 -0.565413 0.490653 25 6 0 -2.667896 3.763266 -0.323052 26 6 0 5.113034 -0.516143 1.274612 27 6 0 4.036455 -0.219381 -0.866473 28 6 0 6.325405 -0.134158 0.724764 29 6 0 5.243863 0.164204 -1.428275 30 6 0 6.398342 0.209190 -0.633919 31 6 0 7.646603 0.603601 -1.205758 32 1 0 -1.526354 -2.011762 1.020365 33 1 0 -0.381680 1.026949 1.184692 34 1 0 -1.860863 0.400276 1.948540 35 1 0 -0.152417 -2.098643 -1.711847 36 1 0 -1.796718 -2.676727 -1.370836 37 1 0 -0.403258 -3.478227 -0.624983 38 1 0 -1.073568 1.247662 -1.313494 39 1 0 -2.815751 0.099026 -2.521733 40 1 0 -5.988873 -1.485798 0.932664 41 1 0 -5.210528 -0.283349 -3.122445 42 1 0 -3.537266 2.281195 2.317927 43 1 0 3.087679 -1.359854 3.196389 44 1 0 -2.682408 4.530128 -1.085515 45 1 0 5.078594 -0.778876 2.326613 46 1 0 3.139227 -0.255699 -1.473740 47 1 0 7.217793 -0.100203 1.340489 48 1 0 5.298976 0.429670 -2.478714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436911 0.000000 3 F 8.753479 4.678892 0.000000 4 O 4.610054 4.273436 6.297648 0.000000 5 N 5.074786 3.634783 6.201190 2.932761 0.000000 6 N 2.562362 5.337294 8.722379 3.130922 4.813459 7 N 5.929362 4.756305 6.548201 2.772245 1.351460 8 N 7.155302 5.003434 6.401626 4.786111 2.189776 9 N 9.352508 12.864532 15.806708 9.566894 11.116336 10 C 3.860852 2.898425 5.674068 1.406058 2.478973 11 C 2.833098 3.089719 6.369804 2.393017 3.841148 12 C 3.671526 2.970273 6.386012 2.407816 1.449872 13 C 5.017482 2.372145 4.139075 2.420147 2.919257 14 C 3.916561 4.080425 6.380223 2.823364 5.029359 15 C 1.749880 4.146320 7.840274 3.023487 4.307280 16 C 5.229578 1.352045 3.591980 3.738470 3.485123 17 C 6.259313 3.616166 3.612980 2.747032 3.659582 18 C 2.537945 6.261120 9.980387 4.400890 5.661253 19 C 6.536978 2.333921 2.345315 4.868746 4.524498 20 C 7.405397 4.111145 2.355579 4.136391 4.660838 21 C 5.958181 3.845128 6.111461 4.205522 1.341979 22 C 1.711923 6.009403 10.154648 5.139877 5.872877 23 C 7.498016 3.590213 1.341107 4.994422 5.001074 24 C 3.979021 7.642522 11.141710 5.201573 6.621267 25 C 7.071515 5.396922 6.623887 4.017139 2.090296 26 C 4.702060 8.717110 12.437515 6.550337 7.702454 27 C 4.977338 8.090176 11.097276 4.952308 6.761753 28 C 6.077188 9.997047 13.545303 7.479255 8.733007 29 C 6.294778 9.453401 12.320140 6.121381 7.912144 30 C 6.766921 10.333504 13.497366 7.299277 8.831602 31 C 8.191447 11.725166 14.758534 8.526218 10.072431 32 H 2.767057 2.329929 6.077163 3.305130 4.107509 33 H 3.269324 3.896041 7.443204 2.597129 2.072890 34 H 3.415842 2.314324 6.347040 3.356146 2.059651 35 H 4.385564 4.943097 6.933352 2.538680 5.199121 36 H 4.784597 3.886584 5.443213 3.111508 5.176068 37 H 3.822102 4.584124 7.064582 3.852311 5.940668 38 H 5.207382 4.606841 6.389644 0.977364 2.436771 39 H 6.469620 4.494353 4.497687 2.325368 3.850888 40 H 6.938603 2.570311 2.609961 5.841487 5.229450 41 H 8.361074 5.195077 2.599193 4.755795 5.453345 42 H 5.865870 3.476884 6.140088 4.881741 2.131563 43 H 2.445999 6.819869 11.113953 6.185436 6.699387 44 H 8.004602 6.397710 7.119999 4.610579 3.131596 45 H 4.432632 8.676219 12.666176 7.030199 7.904989 46 H 4.910255 7.487637 10.185323 4.056069 6.158994 47 H 6.775026 10.844703 14.532200 8.507451 9.611437 48 H 7.118718 9.942181 12.448555 6.293924 8.254466 6 7 8 9 10 6 N 0.000000 7 N 5.090498 0.000000 8 N 6.963143 2.254247 0.000000 9 N 7.613798 10.723222 12.710512 0.000000 10 C 3.236505 2.974440 4.501657 10.401153 0.000000 11 C 2.497331 4.452027 5.944721 10.054370 1.562103 12 C 3.589636 2.429044 3.609085 10.457594 1.547262 13 C 4.676598 3.424623 4.417024 11.843296 1.535091 14 C 3.025848 5.383721 7.030203 10.099236 2.554001 15 C 1.299096 4.887226 6.495687 8.873765 2.558903 16 C 5.525688 4.317931 4.703871 12.941499 2.577640 17 C 5.505002 3.702876 4.731616 12.238563 2.548809 18 C 1.377646 5.990284 7.755316 6.865801 4.445016 19 C 6.856074 5.240342 5.256528 14.238025 3.867873 20 C 6.840037 4.732471 5.278703 13.591483 3.844894 21 C 6.059690 2.198949 1.324540 12.301878 3.606840 22 C 2.315219 6.470719 7.940488 7.774381 4.816286 23 C 7.400041 5.387936 5.502752 14.510635 4.332961 24 C 2.454963 6.712530 8.607566 5.395743 5.558436 25 C 6.399471 1.323682 1.353565 11.758783 4.127512 26 C 3.746236 7.842494 9.619006 4.833166 6.829513 27 C 2.831098 6.586257 8.664512 4.833639 5.645285 28 C 4.880864 8.714178 10.557303 3.511222 7.934499 29 C 4.216762 7.597912 9.691739 3.511354 6.936745 30 C 5.074209 8.609189 10.595440 2.591960 7.986370 31 C 6.468744 9.745816 11.737512 1.163423 9.305473 32 H 3.329291 4.966459 6.102465 10.940597 2.143338 33 H 2.970802 2.734723 4.159721 9.485679 2.161041 34 H 4.074899 3.303582 3.919783 11.141620 2.194442 35 H 2.799515 5.293827 7.179029 9.319776 2.834250 36 H 4.064389 5.510668 6.987073 11.066688 2.768454 37 H 3.256469 6.387336 7.988717 10.133250 3.502422 38 H 3.794100 1.917404 4.051975 9.748703 1.934172 39 H 5.279985 3.544857 4.959330 11.539992 2.710782 40 H 7.586867 6.078468 5.815540 15.075678 4.730488 41 H 7.581887 5.305500 5.861635 14.001629 4.714328 42 H 6.413274 3.228129 2.153288 12.907619 4.017073 43 H 3.359356 7.332483 8.684039 7.746113 5.836189 44 H 7.100621 2.103226 2.150503 11.919087 4.961059 45 H 4.111282 8.209564 9.820975 5.633531 7.105885 46 H 2.449944 5.902708 8.062647 5.652177 4.887119 47 H 5.847366 9.634575 11.394955 3.494534 8.903789 48 H 4.844992 7.779344 9.937066 3.494980 7.276930 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527044 2.530071 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911167 3.876478 2.488191 0.000000 16 C 3.157582 3.105568 1.395995 3.814239 4.491231 17 C 3.575007 3.638161 1.397087 3.635099 4.922962 18 C 3.676291 4.458206 5.915300 4.280850 2.221037 19 C 4.438835 4.407617 2.451931 4.833936 5.829800 20 C 4.749398 4.804541 2.442797 4.687745 6.176049 21 C 4.910124 2.533952 3.634688 6.129172 5.439537 22 C 3.914202 4.586083 6.197396 4.758073 2.438753 23 C 5.074183 5.089018 2.797978 5.178115 6.532585 24 C 4.943055 5.585498 7.055319 5.333693 3.585246 25 C 5.644475 3.479059 4.239439 6.575304 6.147471 26 C 6.174472 6.688253 8.337528 6.627245 4.732192 27 C 5.224443 5.883313 7.089504 5.357550 4.124214 28 C 7.366635 7.826880 9.445986 7.699098 5.980001 29 C 6.587383 7.148545 8.359818 6.632488 5.509906 30 C 7.549433 8.033735 9.461469 7.706505 6.310479 31 C 8.923861 9.358486 10.762186 9.011616 7.720844 32 H 1.094130 2.814621 2.635023 2.149471 2.107333 33 H 2.795905 1.092967 3.466965 4.150475 2.578139 34 H 2.768258 1.089811 2.828843 4.236816 3.134410 35 H 2.167635 4.191539 3.542455 1.090976 2.748551 36 H 2.172164 4.239772 2.695898 1.092971 3.443099 37 H 2.164130 4.703096 4.011530 1.093111 2.718933 38 H 3.223025 2.410629 2.732635 3.787765 3.751640 39 H 3.767390 3.870606 2.131183 3.654872 4.951979 40 H 5.147721 5.092917 3.427759 5.606985 6.468855 41 H 5.634090 5.711063 3.427801 5.397377 7.034223 42 H 5.103425 2.873426 3.944151 6.408326 5.626676 43 H 4.947907 5.465574 7.199492 5.796984 3.498508 44 H 6.490798 4.462117 5.036938 7.289711 6.982605 45 H 6.362577 6.831657 8.593319 6.950094 4.863836 46 H 4.571812 5.323167 6.260766 4.575223 3.717436 47 H 8.306021 8.709731 10.421931 8.682895 6.876286 48 H 7.049838 7.604953 8.620088 6.948160 6.140143 16 17 18 19 20 16 C 0.000000 17 C 2.371941 0.000000 18 C 6.648436 6.826388 0.000000 19 C 1.385350 2.783695 8.007512 0.000000 20 C 2.759427 1.391812 8.161129 2.425674 0.000000 21 C 3.782899 4.308999 6.828954 4.544713 4.997715 22 C 6.662985 7.301166 1.373799 8.015946 8.567429 23 C 2.368725 2.386242 8.655709 1.387113 1.386282 24 C 7.926085 7.810326 1.470277 9.276780 9.178447 25 C 4.912836 4.341645 7.251655 5.585702 5.076122 26 C 9.126896 9.157749 2.511189 10.493917 10.524538 27 C 8.144006 7.609672 2.482889 9.442385 8.977511 28 C 10.326910 10.156520 3.780588 11.685780 11.535611 29 C 9.465596 8.779206 3.762903 10.747192 10.136872 30 C 10.484788 9.992683 4.273869 11.806852 11.365546 31 C 11.831647 11.212024 5.702387 13.139170 12.575016 32 H 2.737910 3.859534 4.307553 3.970055 4.827118 33 H 4.140079 4.492508 3.633482 5.471904 5.749083 34 H 2.893328 4.121878 4.800207 4.169352 5.116363 35 H 4.550028 3.846030 4.098719 5.568037 4.993828 36 H 3.346554 3.010257 5.347828 4.128558 3.849176 37 H 4.527196 4.637205 4.296710 5.489228 5.580180 38 H 4.022740 2.899176 4.939519 5.077385 4.219913 39 H 3.352852 1.084094 6.620381 3.867731 2.148125 40 H 2.152970 3.867081 8.657850 1.083443 3.411923 41 H 3.843507 2.165793 8.929903 3.401702 1.084157 42 H 3.716375 4.803337 7.103929 4.406789 5.371772 43 H 7.581799 8.340979 2.220628 8.923829 9.593787 44 H 5.799046 4.891717 7.954055 6.368582 5.532770 45 H 9.238906 9.539270 2.745828 10.610442 10.882037 46 H 7.395706 6.665178 2.671182 8.646610 8.018135 47 H 11.250447 11.179525 4.655670 12.619123 12.558336 48 H 9.814707 8.872092 4.630200 11.040309 10.194777 21 22 23 24 25 21 C 0.000000 22 C 6.876679 0.000000 23 C 5.078406 8.855052 0.000000 24 C 7.825916 2.538500 9.812575 0.000000 25 C 2.091107 7.662590 5.632816 7.949233 0.000000 26 C 8.828539 3.025247 11.105859 1.403813 9.022680 27 C 8.041213 3.778203 9.785885 1.403239 7.816976 28 C 9.876162 4.409252 12.213813 2.425990 9.857347 29 C 9.176256 4.960040 11.021479 2.426900 8.761889 30 C 10.039127 5.218975 12.181298 2.803783 9.742934 31 C 11.268694 6.623854 13.453213 4.232320 10.823657 32 H 4.950240 4.211135 4.844954 5.688423 6.038115 33 H 3.197902 3.824685 6.131948 4.666578 3.871370 34 H 2.646675 4.615660 5.107858 6.067867 4.137769 35 H 6.411151 4.871906 5.726652 4.901838 6.528275 36 H 6.153646 5.781672 4.315396 6.398633 6.582576 37 H 7.009771 4.634348 5.932525 5.355012 7.593350 38 H 3.677004 5.670948 5.123894 5.636844 3.138649 39 H 4.687415 7.285919 3.372848 7.435414 4.275829 40 H 5.059274 8.515714 2.162761 9.990742 6.337064 41 H 5.779106 9.440020 2.145573 9.850952 5.538652 42 H 1.081144 6.945289 5.176485 8.215515 3.150731 43 H 7.614905 1.080596 9.826482 2.948725 8.471096 44 H 3.136872 8.480104 6.223183 8.510690 1.081498 45 H 8.942704 2.727374 11.341636 2.165879 9.362686 46 H 7.479321 4.044884 8.891305 2.147418 7.155336 47 H 10.703637 5.067740 13.198281 3.408810 10.743398 48 H 9.534443 5.902240 11.182394 3.410023 8.901169 26 27 28 29 30 26 C 0.000000 27 C 2.414816 0.000000 28 C 1.384951 2.789012 0.000000 29 C 2.790266 1.385855 2.427824 0.000000 30 C 2.412595 2.411693 1.403291 1.402086 0.000000 31 C 3.718203 3.718277 2.452910 2.452701 1.428537 32 H 6.810506 6.141468 8.078545 7.521070 8.394646 33 H 5.707986 5.027975 6.822367 6.262480 7.067161 34 H 7.066063 6.564041 8.294470 7.869926 8.655638 35 H 6.256854 4.668290 7.194335 5.858389 7.028546 36 H 7.707865 6.349711 8.764991 7.592362 8.719551 37 H 6.543079 5.512662 7.634102 6.767758 7.736852 38 H 6.934216 5.335202 7.797995 6.410694 7.574278 39 H 8.812281 7.056486 9.703342 8.133712 9.406140 40 H 11.149417 10.263912 12.389979 11.596158 12.600406 41 H 11.223379 9.518414 12.161456 10.600227 11.882812 42 H 9.151028 8.588046 10.278346 9.778748 10.569906 43 H 2.916699 4.325239 4.253719 5.325354 5.300343 44 H 9.581439 8.230974 10.304046 9.055636 10.066502 45 H 1.084860 3.405126 2.129817 3.875035 3.388621 46 H 3.393698 1.084025 3.872973 2.146597 3.397536 47 H 2.146475 3.873731 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410825 1.084865 2.158816 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387300 3.251315 0.000000 34 H 10.019124 2.606018 1.778810 0.000000 35 H 8.269399 3.059450 4.267532 4.749928 0.000000 36 H 9.998206 2.496621 4.717019 4.526623 1.776006 37 H 9.044273 2.473668 4.855100 4.877542 1.774104 38 H 8.744588 4.034322 2.601607 3.461035 3.493561 39 H 10.556857 4.320235 4.530268 4.581038 3.546691 40 H 13.959392 4.494263 6.149636 4.650779 6.436865 41 H 13.029436 5.807187 6.601976 6.115757 5.556039 42 H 11.845236 4.914969 3.579816 2.546494 6.846844 43 H 6.634594 5.142895 4.666927 5.398449 5.927462 44 H 11.050816 6.969039 4.766492 5.190000 7.122763 45 H 4.580781 6.844825 5.863410 7.049071 6.739023 46 H 4.596374 5.574223 4.594479 6.094522 3.779955 47 H 2.676302 8.956374 7.684187 9.112749 8.223777 48 H 2.676195 8.049178 6.785805 8.418120 6.057899 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822592 0.000000 39 H 3.172979 4.713228 2.411308 0.000000 40 H 4.929359 6.131487 6.056174 4.951083 0.000000 41 H 4.522222 6.289229 4.767676 2.498404 4.300652 42 H 6.420083 7.187049 4.508350 5.357682 4.703144 43 H 6.815499 5.592587 6.667396 8.347199 9.355432 44 H 7.266678 8.339086 3.662638 4.659953 7.155216 45 H 8.033859 6.785950 7.430097 9.305797 11.177283 46 H 5.498683 4.863566 4.475870 6.056887 9.519775 47 H 9.759670 8.564727 8.809486 10.753067 13.285413 48 H 7.824703 7.157056 6.529638 8.121575 11.946633 41 42 43 44 45 41 H 0.000000 42 H 6.242943 0.000000 43 H 10.485550 7.610443 0.000000 44 H 5.806034 4.167961 9.290882 0.000000 45 H 11.653489 9.143148 2.248953 10.003064 0.000000 46 H 8.511016 8.086293 4.799158 7.546276 4.298551 47 H 13.206608 11.058831 4.699885 11.195509 2.451369 48 H 10.553316 10.223263 6.348151 9.080598 4.959871 46 47 48 46 H 0.000000 47 H 4.957698 0.000000 48 H 2.478754 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741597 0.0622704 0.0594899 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1840023030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 0.000029 -0.000008 Rot= 1.000000 0.000014 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1475 485. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 -0.000004880 -0.000003533 2 9 0.000000402 -0.000002435 -0.000001082 3 9 0.000000080 0.000001415 -0.000000058 4 8 -0.000000498 0.000000878 0.000000009 5 7 -0.000000846 -0.000002846 0.000003186 6 7 0.000001429 0.000000160 -0.000001629 7 7 0.000001419 0.000000987 0.000004127 8 7 0.000000606 -0.000000751 0.000005318 9 7 -0.000000179 0.000002540 -0.000000100 10 6 0.000000812 0.000000659 0.000000224 11 6 -0.000000172 -0.000000232 -0.000001009 12 6 0.000000112 -0.000000838 0.000000950 13 6 -0.000000569 0.000000501 -0.000000989 14 6 0.000000153 0.000000506 -0.000003416 15 6 -0.000000387 0.000000063 0.000000021 16 6 -0.000000706 -0.000001012 0.000000364 17 6 -0.000000237 0.000001920 0.000000329 18 6 -0.000001568 -0.000002968 -0.000002479 19 6 0.000001177 -0.000000419 0.000000281 20 6 -0.000000625 0.000002241 0.000000580 21 6 0.000000486 -0.000000900 0.000003550 22 6 0.000000756 -0.000001135 -0.000000455 23 6 -0.000000413 0.000001415 -0.000001316 24 6 0.000000890 -0.000000473 -0.000001517 25 6 -0.000002138 -0.000000143 0.000005429 26 6 0.000001367 -0.000001222 -0.000001013 27 6 -0.000000821 0.000001164 -0.000000965 28 6 -0.000000337 -0.000000892 -0.000000018 29 6 0.000000026 0.000002118 -0.000000325 30 6 -0.000000243 0.000001134 -0.000001157 31 6 -0.000000496 0.000001476 -0.000000076 32 1 0.000000238 -0.000001284 -0.000002111 33 1 0.000000141 -0.000001501 0.000001542 34 1 0.000000325 -0.000002663 0.000000706 35 1 -0.000000114 0.000002240 -0.000002404 36 1 0.000000044 0.000001738 -0.000002821 37 1 -0.000000090 0.000000850 -0.000004037 38 1 -0.000000178 0.000001746 0.000002067 39 1 -0.000000021 0.000003003 0.000000951 40 1 -0.000000005 -0.000001476 -0.000000951 41 1 -0.000000580 0.000003609 0.000000455 42 1 0.000000153 -0.000002984 0.000003242 43 1 0.000000840 -0.000003404 -0.000002273 44 1 -0.000000182 0.000001091 0.000006067 45 1 -0.000000236 -0.000002771 -0.000001642 46 1 0.000000143 0.000001852 -0.000000671 47 1 0.000000331 -0.000001317 -0.000001139 48 1 -0.000000340 0.000003240 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001165 RMS 0.000000309 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 22 23 24 25 26 27 28 DE= -9.59D-10 DEPred=-1.34D-09 R= 7.17D-01 Trust test= 7.17D-01 RLast= 2.27D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00232 0.00285 0.00333 0.00492 Eigenvalues --- 0.00567 0.00984 0.01287 0.01347 0.01493 Eigenvalues --- 0.01762 0.01798 0.01882 0.02048 0.02061 Eigenvalues --- 0.02126 0.02135 0.02157 0.02161 0.02172 Eigenvalues --- 0.02175 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02452 Eigenvalues --- 0.02504 0.02584 0.02945 0.03519 0.03832 Eigenvalues --- 0.04487 0.04893 0.04912 0.05040 0.05438 Eigenvalues --- 0.05594 0.05675 0.05690 0.05868 0.06199 Eigenvalues --- 0.06717 0.07951 0.08876 0.09321 0.12397 Eigenvalues --- 0.14507 0.15190 0.15535 0.15955 0.15994 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16045 0.16084 0.16266 0.16341 0.16899 Eigenvalues --- 0.17919 0.18714 0.19607 0.21787 0.22000 Eigenvalues --- 0.22607 0.22792 0.23211 0.23670 0.24044 Eigenvalues --- 0.24135 0.24452 0.24785 0.24915 0.24985 Eigenvalues --- 0.25055 0.25540 0.25806 0.26072 0.26551 Eigenvalues --- 0.27536 0.27993 0.28754 0.29657 0.31321 Eigenvalues --- 0.31786 0.32889 0.33467 0.34179 0.34445 Eigenvalues --- 0.34484 0.34530 0.34637 0.34818 0.35091 Eigenvalues --- 0.35399 0.35412 0.35435 0.35485 0.35495 Eigenvalues --- 0.35569 0.35627 0.35861 0.36000 0.36397 Eigenvalues --- 0.36735 0.41034 0.41302 0.41787 0.42431 Eigenvalues --- 0.42706 0.43034 0.44446 0.45615 0.45978 Eigenvalues --- 0.46521 0.46779 0.46897 0.47520 0.47550 Eigenvalues --- 0.47739 0.48250 0.49608 0.50668 0.51953 Eigenvalues --- 0.52852 0.53716 0.55200 0.56579 0.61073 Eigenvalues --- 0.63842 0.64656 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.58928974D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79057 0.20943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06165 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59610 0.00000 -0.00000 0.00000 0.00000 2.59610 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62126 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 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1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00001 -0.00000 2.05677 A44 2.09179 0.00000 -0.00000 0.00001 0.00000 2.09179 A45 1.99994 0.00000 -0.00000 0.00000 0.00000 1.99994 A46 2.07786 0.00000 0.00000 0.00000 0.00001 2.07786 A47 2.20539 -0.00000 -0.00000 -0.00001 -0.00001 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12414 -0.00000 -0.00000 -0.00000 -0.00000 2.12414 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10524 0.00000 -0.00000 0.00001 0.00001 2.10525 A59 2.25482 -0.00000 0.00000 -0.00001 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 -0.00001 -0.00001 2.12535 A64 2.08624 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10218 -0.00000 0.00000 -0.00001 -0.00001 2.10217 A71 2.07097 0.00000 -0.00000 0.00001 0.00001 2.07098 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07404 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 0.00000 -0.00000 0.00000 -0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 -0.00000 0.00000 0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00713 0.00000 0.00000 0.00003 0.00003 0.00716 D2 3.12094 0.00000 0.00001 0.00001 0.00002 3.12096 D3 -0.00371 -0.00000 -0.00000 -0.00004 -0.00004 -0.00375 D4 3.14076 -0.00000 0.00002 -0.00001 0.00001 3.14077 D5 -2.80520 0.00000 -0.00002 0.00005 0.00003 -2.80518 D6 -0.72595 -0.00000 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0.00000 0.00000 0.00002 0.00002 0.00597 D25 -3.14025 0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 0.00000 0.00000 0.00001 0.00001 0.00681 D27 3.14123 0.00000 -0.00000 0.00001 0.00000 3.14123 D28 -0.00809 -0.00000 -0.00000 -0.00002 -0.00002 -0.00811 D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92506 0.00000 -0.00000 0.00000 -0.00000 -0.92507 D31 1.24620 0.00000 -0.00000 0.00000 -0.00000 1.24620 D32 -2.98928 0.00000 -0.00000 0.00000 -0.00000 -2.98929 D33 -2.99514 -0.00000 -0.00000 -0.00000 -0.00000 -2.99515 D34 -0.82388 -0.00000 0.00000 -0.00000 -0.00000 -0.82388 D35 1.22382 -0.00000 -0.00000 -0.00000 -0.00000 1.22382 D36 1.17114 0.00000 -0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 -0.00000 0.00000 -0.00000 -2.94078 D38 -0.89307 -0.00000 -0.00000 0.00000 -0.00000 -0.89308 D39 1.15737 -0.00000 0.00001 -0.00002 -0.00000 1.15737 D40 -0.92726 -0.00000 0.00001 -0.00002 -0.00000 -0.92726 D41 -3.02730 0.00000 0.00001 -0.00002 -0.00000 -3.02730 D42 -3.07514 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0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D86 3.13832 0.00000 -0.00003 0.00001 -0.00002 3.13830 D87 -3.14034 0.00000 0.00001 0.00003 0.00004 -3.14030 D88 -0.00195 -0.00000 -0.00001 0.00000 -0.00001 -0.00196 D89 -3.12352 -0.00000 -0.00022 -0.00001 -0.00022 -3.12375 D90 0.01836 -0.00000 -0.00022 -0.00001 -0.00023 0.01813 D91 0.01669 0.00000 -0.00023 0.00000 -0.00023 0.01646 D92 -3.12462 0.00000 -0.00023 0.00000 -0.00023 -3.12485 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 0.00000 3.13790 D101 -3.14121 0.00000 -0.00001 -0.00000 -0.00001 -3.14123 D102 0.00156 -0.00000 -0.00003 -0.00000 -0.00003 0.00153 D103 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00009 D104 -3.14031 -0.00000 -0.00003 0.00000 -0.00003 -3.14034 D105 3.14144 -0.00000 0.00001 0.00000 0.00001 3.14145 D106 0.00075 -0.00000 0.00001 -0.00000 0.00001 0.00076 D107 0.00012 -0.00000 0.00001 -0.00000 0.00001 0.00013 D108 -3.14057 -0.00000 0.00001 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00001 -0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14018 -0.00000 0.00002 -0.00000 0.00002 3.14020 D112 -0.00081 0.00000 0.00002 -0.00000 0.00001 -0.00080 D113 -0.00018 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00001 -0.00000 -0.00001 -3.14147 D115 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14118 0.00000 0.00001 0.00000 0.00001 3.14119 D120 -0.00040 0.00000 0.00001 0.00000 0.00001 -0.00039 D121 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001158 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-2.456930D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751872 -1.712764 2.562055 2 9 0 -3.569343 -1.145675 1.730555 3 9 0 -7.009924 -1.112695 -1.440146 4 8 0 -0.873810 0.292670 -1.257340 5 7 0 -2.132532 2.040588 0.733006 6 7 0 1.550750 -1.017055 0.228927 7 7 0 -1.825340 2.744006 -0.379326 8 7 0 -3.487086 3.761004 0.754671 9 7 0 8.663306 0.924612 -1.671474 10 6 0 -1.561675 -0.208913 -0.138298 11 6 0 -0.886407 -1.561316 0.255642 12 6 0 -1.439499 0.801501 1.027101 13 6 0 -3.038330 -0.457154 -0.476488 14 6 0 -0.805057 -2.512158 -0.941737 15 6 0 0.478816 -1.382268 0.865503 16 6 0 -3.969023 -0.908883 0.460826 17 6 0 -3.519361 -0.240515 -1.770137 18 6 0 2.652607 -0.967594 1.054379 19 6 0 -5.304030 -1.136647 0.169156 20 6 0 -4.850820 -0.454926 -2.114209 21 6 0 -3.124121 2.658665 1.393035 22 6 0 2.404563 -1.314527 2.360302 23 6 0 -5.722125 -0.899977 -1.132101 24 6 0 3.949581 -0.565406 0.490624 25 6 0 -2.667969 3.763285 -0.322909 26 6 0 5.112988 -0.515868 1.274667 27 6 0 4.036561 -0.219688 -0.866577 28 6 0 6.325378 -0.133936 0.724827 29 6 0 5.243990 0.163841 -1.428371 30 6 0 6.398402 0.209088 -0.633934 31 6 0 7.646684 0.603440 -1.205768 32 1 0 -1.526331 -2.011768 1.020305 33 1 0 -0.381719 1.026954 1.184743 34 1 0 -1.860892 0.400224 1.948563 35 1 0 -0.152386 -2.098532 -1.711907 36 1 0 -1.796685 -2.676643 -1.370928 37 1 0 -0.403222 -3.478159 -0.625097 38 1 0 -1.073591 1.247752 -1.313425 39 1 0 -2.815778 0.099152 -2.521707 40 1 0 -5.988856 -1.485914 0.932619 41 1 0 -5.210556 -0.283242 -3.122431 42 1 0 -3.537369 2.281083 2.317984 43 1 0 3.087673 -1.359754 3.196366 44 1 0 -2.682477 4.530181 -1.085338 45 1 0 5.078468 -0.778330 2.326733 46 1 0 3.139387 -0.256209 -1.473910 47 1 0 7.217713 -0.099768 1.340617 48 1 0 5.299173 0.429057 -2.478870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436877 0.000000 3 F 8.753466 4.678892 0.000000 4 O 4.610031 4.273436 6.297648 0.000000 5 N 5.074727 3.634805 6.201188 2.932759 0.000000 6 N 2.562363 5.337302 8.722390 3.130952 4.813506 7 N 5.929295 4.756340 6.548235 2.772250 1.351461 8 N 7.155245 5.003461 6.401605 4.786099 2.189776 9 N 9.352503 12.864587 15.806780 9.566997 11.116521 10 C 3.860825 2.898426 5.674068 1.406058 2.478972 11 C 2.833096 3.089705 6.369806 2.393018 3.841147 12 C 3.671473 2.970283 6.386008 2.407818 1.449870 13 C 5.017463 2.372146 4.139073 2.420148 2.919257 14 C 3.916582 4.080405 6.380226 2.823365 5.029359 15 C 1.749879 4.146310 7.840276 3.023488 4.307277 16 C 5.229554 1.352046 3.591979 3.738471 3.485134 17 C 6.259300 3.616167 3.612980 2.747032 3.659570 18 C 2.537944 6.261118 9.980392 4.400901 5.661271 19 C 6.536958 2.333921 2.345315 4.868746 4.524505 20 C 7.405387 4.111147 2.355578 4.136391 4.660828 21 C 5.958130 3.845146 6.111426 4.205511 1.341979 22 C 1.711924 6.009380 10.154640 5.139859 5.872829 23 C 7.498002 3.590214 1.341107 4.994422 5.001073 24 C 3.979021 7.642537 11.141731 5.201613 6.621333 25 C 7.071452 5.396951 6.623894 4.017131 2.090296 26 C 4.702048 8.717073 12.437500 6.550309 7.702364 27 C 4.977346 8.090261 11.097354 4.952469 6.762042 28 C 6.077177 9.997031 13.545308 7.479257 8.732975 29 C 6.294782 9.453492 12.320232 6.121546 7.912446 30 C 6.766917 10.333544 13.497418 7.299362 8.831746 31 C 8.191442 11.725215 14.758598 8.526315 10.072601 32 H 2.767056 2.329908 6.077167 3.305131 4.107507 33 H 3.269261 3.896047 7.443201 2.597133 2.072888 34 H 3.415791 2.314333 6.347031 3.356146 2.059651 35 H 4.385573 4.943084 6.933366 2.538687 5.199124 36 H 4.784617 3.886564 5.443215 3.111498 5.176060 37 H 3.822146 4.584092 7.064576 3.852316 5.940667 38 H 5.207333 4.606853 6.389665 0.977364 2.436765 39 H 6.469606 4.494351 4.497689 2.325363 3.850865 40 H 6.938583 2.570312 2.609959 5.841488 5.229464 41 H 8.361068 5.195079 2.599192 4.755797 5.453330 42 H 5.865831 3.476891 6.140025 4.881729 2.131564 43 H 2.446003 6.819846 11.113944 6.185414 6.699329 44 H 8.004535 6.397744 7.120023 4.610571 3.131595 45 H 4.432604 8.676118 12.666113 7.030095 7.904732 46 H 4.910274 7.487777 10.185442 4.056343 6.159455 47 H 6.775011 10.844656 14.532183 8.507417 9.611316 48 H 7.118727 9.942315 12.448687 6.294160 8.254902 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963192 2.254248 0.000000 9 N 7.613806 10.723411 12.710757 0.000000 10 C 3.236532 2.974448 4.501649 10.401237 0.000000 11 C 2.497332 4.452030 5.944716 10.054383 1.562104 12 C 3.589682 2.429040 3.609084 10.457730 1.547262 13 C 4.676618 3.424648 4.417012 11.843376 1.535092 14 C 3.025824 5.383730 7.030195 10.099198 2.554002 15 C 1.299096 4.887215 6.495684 8.873771 2.558903 16 C 5.525701 4.317966 4.703876 12.941566 2.577641 17 C 5.505025 3.702894 4.731580 12.238653 2.548810 18 C 1.377645 5.990283 7.755340 6.865800 4.445025 19 C 6.856084 5.240380 5.256529 14.238089 3.867873 20 C 6.840057 4.732495 5.278665 13.591569 3.844896 21 C 6.059743 2.198949 1.324539 12.302097 3.606830 22 C 2.315221 6.470652 7.940441 7.774370 4.816267 23 C 7.400055 5.387969 5.502731 14.510709 4.332962 24 C 2.454967 6.712581 8.607646 5.395741 5.558469 25 C 6.399513 1.323683 1.353564 11.759018 4.127508 26 C 3.746238 7.842376 9.618903 4.833165 6.829481 27 C 2.831109 6.586561 8.664850 4.833638 5.645418 28 C 4.880870 8.714122 10.557268 3.511223 7.934495 29 C 4.216773 7.598236 9.692108 3.511352 6.936881 30 C 5.074218 8.609331 10.595622 2.591959 7.986439 31 C 6.468753 9.745988 11.737733 1.163423 9.305551 32 H 3.329288 4.966464 6.102460 10.940599 2.143339 33 H 2.970858 2.734707 4.159723 9.485828 2.161042 34 H 4.074940 3.303581 3.919786 11.141741 2.194441 35 H 2.799483 5.293838 7.179025 9.319735 2.834255 36 H 4.064368 5.510674 6.987054 11.066651 2.768447 37 H 3.256440 6.387344 7.988708 10.133175 3.502422 38 H 3.794123 1.917405 4.051964 9.748835 1.934172 39 H 5.280007 3.544858 4.959281 11.540089 2.710778 40 H 7.586875 6.078510 5.815553 15.075735 4.730489 41 H 7.581909 5.305520 5.861586 14.001723 4.714330 42 H 6.413332 3.228130 2.153287 12.907838 4.017060 43 H 3.359356 7.332402 8.683979 7.746088 5.836168 44 H 7.100657 2.103226 2.150503 11.919333 4.961057 45 H 4.111274 8.209274 9.820675 5.633536 7.105781 46 H 2.449961 5.903213 8.063171 5.652172 4.887339 47 H 5.847371 9.634421 11.394807 3.494536 8.903750 48 H 4.845006 7.779831 9.937606 3.494976 7.277123 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530071 0.000000 14 C 1.531155 3.906300 3.070343 0.000000 15 C 1.505929 2.911167 3.876480 2.488192 0.000000 16 C 3.157577 3.105572 1.395996 3.814231 4.491228 17 C 3.575017 3.638155 1.397087 3.635115 4.922969 18 C 3.676289 4.458225 5.915308 4.280841 2.221035 19 C 4.438831 4.407617 2.451930 4.833930 5.829798 20 C 4.749407 4.804535 2.442796 4.687760 6.176056 21 C 4.910118 2.533953 3.634667 6.129162 5.439539 22 C 3.914202 4.586045 6.197383 4.758092 2.438753 23 C 5.074187 5.089015 2.797977 5.178120 6.532587 24 C 4.943059 5.585555 7.055348 5.333675 3.585249 25 C 5.644472 3.479056 4.239441 6.575301 6.147463 26 C 6.174472 6.688186 8.337504 6.627283 4.732189 27 C 5.224457 5.883542 7.089615 5.357456 4.124226 28 C 7.366640 7.826859 9.445987 7.699122 5.980001 29 C 6.587400 7.148775 8.359938 6.632402 5.509918 30 C 7.549444 8.033846 9.461532 7.706474 6.310485 31 C 8.923874 9.358613 10.762260 9.011581 7.720850 32 H 1.094130 2.814617 2.635025 2.149474 2.107332 33 H 2.795904 1.092967 3.466966 4.150476 2.578136 34 H 2.768256 1.089811 2.828839 4.236814 3.134411 35 H 2.167635 4.191541 3.542465 1.090976 2.748544 36 H 2.172163 4.239766 2.695893 1.092971 3.443099 37 H 2.164130 4.703097 4.011527 1.093110 2.718941 38 H 3.223022 2.410621 2.732649 3.787769 3.751627 39 H 3.767399 3.870592 2.131180 3.654893 4.951985 40 H 5.147716 5.092921 3.427759 5.606975 6.468851 41 H 5.634103 5.711056 3.427801 5.397399 7.034233 42 H 5.103419 2.873431 3.944117 6.408313 5.626686 43 H 4.947908 5.465530 7.199476 5.797006 3.498509 44 H 6.490796 4.462113 5.036947 7.289710 6.982593 45 H 6.362564 6.831457 8.593231 6.950174 4.863819 46 H 4.571834 5.323533 6.260944 4.575057 3.717459 47 H 8.306025 8.709644 10.421902 8.682949 6.876284 48 H 7.049861 7.605277 8.620259 6.948032 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782892 4.308958 6.828985 4.544697 4.997669 22 C 6.662969 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386242 8.655715 1.387114 1.386282 24 C 7.926106 7.810358 1.470278 9.276798 9.178476 25 C 4.912854 4.341630 7.251667 5.585721 5.076111 26 C 9.126868 9.157734 2.511186 10.493893 10.524527 27 C 8.144100 7.609784 2.482894 9.442468 8.977609 28 C 10.326903 10.156530 3.780587 11.685775 11.535622 29 C 9.465697 8.779330 3.762906 10.747284 10.136984 30 C 10.484840 9.992754 4.273869 11.806900 11.365612 31 C 11.831708 11.212107 5.702387 13.139228 12.575095 32 H 2.737904 3.859544 4.307549 3.970051 4.827128 33 H 4.140081 4.492504 3.633504 5.471904 5.749080 34 H 2.893326 4.121868 4.800226 4.169347 5.116353 35 H 4.550028 3.846055 4.098701 5.568039 4.993853 36 H 3.346543 3.010266 5.347818 4.128550 3.849187 37 H 4.527178 4.637217 4.296704 5.489211 5.580190 38 H 4.022756 2.899192 4.939515 5.077403 4.219932 39 H 3.352851 1.084094 6.620391 3.867731 2.148128 40 H 2.152970 3.867081 8.657850 1.083444 3.411924 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716348 4.803282 7.103971 4.406748 5.371707 43 H 7.581782 8.340968 2.220627 8.923814 9.593779 44 H 5.799072 4.891713 7.954058 6.368613 5.532773 45 H 9.238818 9.539196 2.745817 10.610363 10.881973 46 H 7.395855 6.665352 2.671192 8.646741 8.018284 47 H 11.250412 11.179507 4.655669 12.619093 12.558323 48 H 9.814854 8.872270 4.630204 11.040443 10.194938 21 22 23 24 25 21 C 0.000000 22 C 6.876642 0.000000 23 C 5.078372 8.855043 0.000000 24 C 7.825998 2.538496 9.812598 0.000000 25 C 2.091106 7.662531 5.632821 7.949300 0.000000 26 C 8.828456 3.025231 11.105842 1.403814 9.022565 27 C 8.041525 3.778206 9.785972 1.403239 7.817313 28 C 9.876141 4.409236 12.213817 2.425990 9.857301 29 C 9.176589 4.960037 11.021577 2.426899 8.762257 30 C 10.039297 5.218965 12.181353 2.803782 9.743107 31 C 11.268894 6.623842 13.453280 4.232318 10.823868 32 H 4.950233 4.211135 4.844958 5.688422 6.038113 33 H 3.197911 3.824636 6.131946 4.666645 3.871364 34 H 2.646680 4.615627 5.107850 6.067919 4.137770 35 H 6.411147 4.871914 5.726665 4.901812 6.528275 36 H 6.153624 5.781688 4.315398 6.398615 6.582565 37 H 7.009761 4.634390 5.932521 5.354985 7.593347 38 H 3.676992 5.670900 5.123913 5.636878 3.138641 39 H 4.687365 7.285909 3.372850 7.435447 4.275796 40 H 5.059271 8.515699 2.162761 9.990758 6.337092 41 H 5.779053 9.440019 2.145572 9.850985 5.538633 42 H 1.081144 6.945269 5.176426 8.215606 3.150730 43 H 7.614859 1.080596 9.826472 2.948715 8.471024 44 H 3.136870 8.480037 6.223203 8.510750 1.081498 45 H 8.942438 2.727344 11.341567 2.165876 9.362380 46 H 7.479800 4.044897 8.891437 2.147420 7.155874 47 H 10.703516 5.067723 13.198261 3.408811 10.743241 48 H 9.534919 5.902240 11.182536 3.410022 8.901719 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789015 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810504 6.141469 8.078545 7.521073 8.394647 33 H 5.707906 5.028243 6.822342 6.262742 7.067286 34 H 7.066001 6.564241 8.294449 7.870129 8.655736 35 H 6.256886 4.668181 7.194355 5.858294 7.028511 36 H 7.707898 6.349626 8.765013 7.592282 8.719521 37 H 6.543153 5.512497 7.634146 6.767601 7.736793 38 H 6.934143 5.335420 7.797967 6.410922 7.574379 39 H 8.812266 7.056605 9.703353 8.133845 9.406216 40 H 11.149391 10.263987 12.389971 11.596241 12.600448 41 H 11.223375 9.518513 12.161475 10.600343 11.882884 42 H 9.150963 8.588347 10.278339 9.779068 10.570077 43 H 2.916671 4.325234 4.253689 5.325340 5.300320 44 H 9.581310 8.231317 10.303987 9.056020 10.066677 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387441 3.251309 0.000000 34 H 10.019237 2.606012 1.778810 0.000000 35 H 8.269361 3.059451 4.267534 4.749929 0.000000 36 H 9.998171 2.496627 4.717013 4.526616 1.776006 37 H 9.044204 2.473666 4.855104 4.877539 1.774104 38 H 8.744708 4.034321 2.601593 3.461028 3.493570 39 H 10.556946 4.320245 4.530258 4.581023 3.546724 40 H 13.959443 4.494257 6.149639 4.650779 6.436863 41 H 13.029521 5.807201 6.601972 6.115746 5.556072 42 H 11.845436 4.914959 3.579833 2.546503 6.846836 43 H 6.634569 5.142897 4.666871 5.398410 5.927472 44 H 11.051035 6.969039 4.766482 5.190000 7.122765 45 H 4.580784 6.844815 5.863177 7.048882 6.739094 46 H 4.596371 5.574228 4.594903 6.094836 3.779757 47 H 2.676302 8.956375 7.684086 9.112666 8.223827 48 H 2.676192 8.049184 6.786168 8.418404 6.057758 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822596 0.000000 39 H 3.172993 4.713249 2.411316 0.000000 40 H 4.929348 6.131462 6.056193 4.951084 0.000000 41 H 4.522239 6.289247 4.767696 2.498411 4.300651 42 H 6.420055 7.187035 4.508338 5.357624 4.703115 43 H 6.815520 5.592635 6.667340 8.347185 9.355418 44 H 7.266671 8.339085 3.662632 4.659930 7.155256 45 H 8.033929 6.786111 7.429912 9.305723 11.177204 46 H 5.498537 4.863283 4.476253 6.057075 9.519894 47 H 9.759720 8.564825 8.809398 10.753050 13.285381 48 H 7.824583 7.156824 6.529981 8.121767 11.946756 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485546 7.610416 0.000000 44 H 5.806029 4.167959 9.290800 0.000000 45 H 11.653434 9.142907 2.248907 10.002739 0.000000 46 H 8.511163 8.086742 4.799163 7.546829 4.298550 47 H 13.206602 11.058730 4.699852 11.195332 2.451375 48 H 10.553480 10.223712 6.348140 9.081183 4.959870 46 47 48 46 H 0.000000 47 H 4.957700 0.000000 48 H 2.478752 4.306848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741631 0.0622694 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1811792456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000001 -0.000012 0.000001 Rot= 1.000000 -0.000003 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 5.01D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000431 -0.000001670 -0.000002360 2 9 0.000000333 -0.000002259 -0.000001121 3 9 -0.000000339 0.000001410 -0.000000231 4 8 -0.000000217 0.000000856 0.000000445 5 7 -0.000000550 -0.000001266 0.000003155 6 7 0.000000746 0.000000306 -0.000001757 7 7 -0.000001145 -0.000000089 0.000003279 8 7 -0.000001220 -0.000001528 0.000004349 9 7 -0.000000036 0.000002460 -0.000000131 10 6 0.000000181 0.000000149 0.000000191 11 6 0.000000053 -0.000000363 -0.000001730 12 6 0.000000278 -0.000001330 0.000001322 13 6 -0.000000003 0.000000496 -0.000000171 14 6 -0.000000033 0.000001235 -0.000002887 15 6 -0.000000134 -0.000002304 -0.000000992 16 6 -0.000000015 -0.000000931 -0.000000044 17 6 0.000000030 0.000001991 0.000000578 18 6 -0.000000409 -0.000000389 -0.000001461 19 6 0.000000346 -0.000000438 -0.000000292 20 6 -0.000000524 0.000002340 0.000000203 21 6 0.000001271 -0.000001484 0.000004325 22 6 0.000000427 -0.000004107 -0.000001941 23 6 0.000000079 0.000001217 -0.000000342 24 6 0.000000052 -0.000000320 -0.000001348 25 6 0.000001046 0.000001387 0.000005972 26 6 0.000000258 -0.000001290 -0.000001265 27 6 -0.000000331 0.000000921 -0.000000218 28 6 0.000000159 -0.000000691 -0.000000763 29 6 0.000000192 0.000002062 -0.000000749 30 6 -0.000000258 0.000001022 -0.000000690 31 6 -0.000000463 0.000001702 -0.000000035 32 1 0.000000165 -0.000001408 -0.000002187 33 1 0.000000111 -0.000001466 0.000001653 34 1 0.000000289 -0.000002605 0.000000829 35 1 -0.000000180 0.000002032 -0.000002465 36 1 -0.000000111 0.000001590 -0.000002956 37 1 0.000000063 0.000000742 -0.000004066 38 1 -0.000000283 0.000001771 0.000001807 39 1 -0.000000374 0.000002970 0.000000603 40 1 0.000000087 -0.000001416 -0.000000970 41 1 -0.000000390 0.000003611 0.000000528 42 1 0.000000233 -0.000003187 0.000003308 43 1 0.000000474 -0.000004013 -0.000001956 44 1 -0.000000364 0.000001169 0.000005993 45 1 0.000000477 -0.000002712 -0.000001641 46 1 -0.000000199 0.000001960 -0.000000634 47 1 0.000000165 -0.000001372 -0.000001133 48 1 -0.000000370 0.000003236 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005993 RMS 0.000001686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000876 RMS 0.000000180 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 22 23 24 25 26 27 28 29 DE= -1.84D-10 DEPred=-2.46D-10 R= 7.48D-01 Trust test= 7.48D-01 RLast= 4.99D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00232 0.00327 0.00338 0.00495 Eigenvalues --- 0.00508 0.00987 0.01242 0.01349 0.01494 Eigenvalues --- 0.01780 0.01800 0.01899 0.02048 0.02062 Eigenvalues --- 0.02126 0.02140 0.02157 0.02161 0.02172 Eigenvalues --- 0.02176 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02454 Eigenvalues --- 0.02505 0.02608 0.02943 0.03824 0.04373 Eigenvalues --- 0.04801 0.04896 0.05014 0.05164 0.05485 Eigenvalues --- 0.05592 0.05683 0.05788 0.05902 0.06644 Eigenvalues --- 0.06769 0.07954 0.08896 0.09325 0.12342 Eigenvalues --- 0.14380 0.15015 0.15519 0.15918 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16048 0.16084 0.16262 0.16334 0.16914 Eigenvalues --- 0.17925 0.18704 0.19638 0.21470 0.21987 Eigenvalues --- 0.22529 0.22783 0.23235 0.23585 0.23974 Eigenvalues --- 0.24063 0.24448 0.24778 0.24913 0.24987 Eigenvalues --- 0.25051 0.25571 0.25775 0.26057 0.26475 Eigenvalues --- 0.27499 0.28052 0.28925 0.29706 0.31239 Eigenvalues --- 0.31801 0.32835 0.33407 0.34125 0.34445 Eigenvalues --- 0.34483 0.34526 0.34640 0.34812 0.35081 Eigenvalues --- 0.35399 0.35410 0.35439 0.35486 0.35496 Eigenvalues --- 0.35574 0.35635 0.35855 0.35989 0.36369 Eigenvalues --- 0.36711 0.41057 0.41575 0.41770 0.42415 Eigenvalues --- 0.42709 0.43003 0.44383 0.45557 0.45973 Eigenvalues --- 0.46530 0.46729 0.46959 0.47524 0.47557 Eigenvalues --- 0.47747 0.48283 0.49604 0.50867 0.51920 Eigenvalues --- 0.52848 0.53661 0.55253 0.56564 0.60983 Eigenvalues --- 0.63904 0.64597 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.07568325D-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= 5.34116913D-04 Quartic linear search produced a step of -0.21822. 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59610 0.00000 -0.00000 0.00000 0.00000 2.59610 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56324 0.00000 0.00000 0.00000 0.00000 1.56324 A2 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85443 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 -0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 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0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.538529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712731 2.562050 2 9 0 -3.569338 -1.145707 1.730543 3 9 0 -7.009924 -1.112717 -1.440152 4 8 0 -0.873819 0.292686 -1.257341 5 7 0 -2.132550 2.040588 0.733017 6 7 0 1.550753 -1.017044 0.228919 7 7 0 -1.825368 2.744011 -0.379314 8 7 0 -3.487084 3.761021 0.754715 9 7 0 8.663328 0.924558 -1.671478 10 6 0 -1.561681 -0.208906 -0.138302 11 6 0 -0.886404 -1.561307 0.255630 12 6 0 -1.439513 0.801501 1.027105 13 6 0 -3.038335 -0.457156 -0.476492 14 6 0 -0.805047 -2.512140 -0.941756 15 6 0 0.478816 -1.382254 0.865494 16 6 0 -3.969022 -0.908903 0.460818 17 6 0 -3.519368 -0.240506 -1.770139 18 6 0 2.652607 -0.967579 1.054375 19 6 0 -5.304028 -1.136674 0.169147 20 6 0 -4.850826 -0.454924 -2.114211 21 6 0 -3.124118 2.658675 1.393069 22 6 0 2.404558 -1.314510 2.360299 23 6 0 -5.722126 -0.899993 -1.132106 24 6 0 3.949585 -0.565401 0.490622 25 6 0 -2.667979 3.763304 -0.322873 26 6 0 5.112979 -0.515814 1.274680 27 6 0 4.036581 -0.219745 -0.866593 28 6 0 6.325374 -0.133898 0.724839 29 6 0 5.244015 0.163769 -1.428388 30 6 0 6.398415 0.209063 -0.633936 31 6 0 7.646701 0.603400 -1.205772 32 1 0 -1.526326 -2.011771 1.020288 33 1 0 -0.381736 1.026957 1.184756 34 1 0 -1.860911 0.400214 1.948561 35 1 0 -0.152381 -2.098504 -1.711925 36 1 0 -1.796673 -2.676631 -1.370947 37 1 0 -0.403203 -3.478139 -0.625123 38 1 0 -1.073608 1.247767 -1.313422 39 1 0 -2.815790 0.099174 -2.521707 40 1 0 -5.988850 -1.485955 0.932607 41 1 0 -5.210565 -0.283232 -3.122430 42 1 0 -3.537358 2.281088 2.318020 43 1 0 3.087666 -1.359741 3.196364 44 1 0 -2.682490 4.530204 -1.085298 45 1 0 5.078448 -0.778224 2.326758 46 1 0 3.139417 -0.256302 -1.473938 47 1 0 7.217700 -0.099691 1.340641 48 1 0 5.299210 0.428937 -2.478899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436858 0.000000 3 F 8.753457 4.678892 0.000000 4 O 4.610021 4.273435 6.297648 0.000000 5 N 5.074703 3.634817 6.201192 2.932762 0.000000 6 N 2.562363 5.337299 8.722393 3.130960 4.813518 7 N 5.929275 4.756347 6.548233 2.772251 1.351460 8 N 7.155215 5.003496 6.401654 4.786113 2.189777 9 N 9.352503 12.864597 15.806797 9.567024 11.116568 10 C 3.860814 2.898424 5.674068 1.406057 2.478974 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671451 2.970285 6.386006 2.407820 1.449871 13 C 5.017451 2.372145 4.139073 2.420147 2.919260 14 C 3.916591 4.080396 6.380226 2.823361 5.029360 15 C 1.749878 4.146302 7.840274 3.023487 4.307277 16 C 5.229540 1.352045 3.591979 3.738471 3.485142 17 C 6.259292 3.616166 3.612980 2.747032 3.659569 18 C 2.537944 6.261113 9.980393 4.400906 5.661278 19 C 6.536945 2.333921 2.345315 4.868746 4.524513 20 C 7.405379 4.111146 2.355579 4.136391 4.660827 21 C 5.958099 3.845182 6.111467 4.205523 1.341979 22 C 1.711923 6.009370 10.154636 5.139859 5.872826 23 C 7.497992 3.590213 1.341107 4.994421 5.001076 24 C 3.979020 7.642536 11.141736 5.201626 6.621352 25 C 7.071426 5.396976 6.623925 4.017142 2.090296 26 C 4.702048 8.717065 12.437500 6.550310 7.702356 27 C 4.977345 8.090274 11.097372 4.952505 6.762103 28 C 6.077177 9.997026 13.545312 7.479265 8.732980 29 C 6.294782 9.453506 12.320251 6.121583 7.912512 30 C 6.766917 10.333551 13.497431 7.299385 8.831784 31 C 8.191442 11.725224 14.758614 8.526340 10.072645 32 H 2.767057 2.329899 6.077164 3.305129 4.107511 33 H 3.269233 3.896044 7.443201 2.597141 2.072888 34 H 3.415772 2.314331 6.347022 3.356147 2.059651 35 H 4.385583 4.943077 6.933364 2.538682 5.199124 36 H 4.784623 3.886556 5.443216 3.111496 5.176064 37 H 3.822162 4.584083 7.064578 3.852311 5.940668 38 H 5.207320 4.606855 6.389664 0.977365 2.436768 39 H 6.469601 4.494351 4.497689 2.325364 3.850861 40 H 6.938569 2.570313 2.609959 5.841488 5.229473 41 H 8.361061 5.195078 2.599192 4.755796 5.453328 42 H 5.865797 3.476934 6.140073 4.881740 2.131562 43 H 2.446002 6.819835 11.113939 6.185416 6.699326 44 H 8.004510 6.397767 7.120054 4.610581 3.131596 45 H 4.432606 8.676101 12.666106 7.030085 7.904695 46 H 4.910274 7.487799 10.185466 4.056398 6.159545 47 H 6.775011 10.844647 14.532183 8.507418 9.611305 48 H 7.118726 9.942336 12.448714 6.294208 8.254991 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963201 2.254247 0.000000 9 N 7.613807 10.723471 12.710800 0.000000 10 C 3.236539 2.974448 4.501664 10.401258 0.000000 11 C 2.497332 4.452030 5.944728 10.054384 1.562104 12 C 3.589693 2.429042 3.609086 10.457767 1.547262 13 C 4.676623 3.424646 4.417042 11.843396 1.535092 14 C 3.025819 5.383727 7.030212 10.099183 2.554001 15 C 1.299097 4.887216 6.495685 8.873772 2.558902 16 C 5.525702 4.317969 4.703916 12.941581 2.577640 17 C 5.505032 3.702887 4.731611 12.238676 2.548810 18 C 1.377645 5.990294 7.755337 6.865801 4.445029 19 C 6.856085 5.240382 5.256575 14.238104 3.867873 20 C 6.840062 4.732489 5.278704 13.591591 3.844895 21 C 6.059750 2.198948 1.324540 12.302133 3.606844 22 C 2.315221 6.470653 7.940426 7.774371 4.816266 23 C 7.400058 5.387967 5.502777 14.510726 4.332961 24 C 2.454967 6.712606 8.607655 5.395741 5.558479 25 C 6.399523 1.323683 1.353564 11.759069 4.127519 26 C 3.746239 7.842373 9.618876 4.833166 6.829480 27 C 2.831109 6.586634 8.664911 4.833638 5.645446 28 C 4.880870 8.714133 10.557255 3.511223 7.934499 29 C 4.216773 7.598315 9.692175 3.511351 6.936909 30 C 5.074218 8.609378 10.595652 2.591960 7.986456 31 C 6.468753 9.746043 11.737771 1.163423 9.305570 32 H 3.329288 4.966465 6.102477 10.940598 2.143339 33 H 2.970872 2.734714 4.159715 9.485870 2.161044 34 H 4.074952 3.303581 3.919787 11.141778 2.194439 35 H 2.799481 5.293835 7.179038 9.319724 2.834254 36 H 4.064365 5.510673 6.987080 11.066639 2.768448 37 H 3.256427 6.387342 7.988724 10.133143 3.502421 38 H 3.794135 1.917407 4.051975 9.748876 1.934172 39 H 5.280017 3.544848 4.959304 11.540117 2.710779 40 H 7.586874 6.078514 5.815603 15.075747 4.730489 41 H 7.581915 5.305511 5.861623 14.001746 4.714329 42 H 6.413337 3.228129 2.153288 12.907866 4.017074 43 H 3.359356 7.332405 8.683962 7.746090 5.836167 44 H 7.100668 2.103226 2.150503 11.919391 4.961067 45 H 4.111277 8.209241 9.820611 5.633535 7.105769 46 H 2.449960 5.903318 8.063268 5.652172 4.887381 47 H 5.847372 9.634416 11.394771 3.494536 8.903748 48 H 4.845005 7.779938 9.937706 3.494976 7.277160 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527045 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876478 2.488192 0.000000 16 C 3.157573 3.105571 1.395996 3.814226 4.491224 17 C 3.575018 3.638151 1.397087 3.635118 4.922970 18 C 3.676290 4.458232 5.915311 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829794 20 C 4.749407 4.804531 2.442796 4.687763 6.176056 21 C 4.910130 2.533953 3.634696 6.129178 5.439539 22 C 3.914201 4.586043 6.197380 4.758093 2.438752 23 C 5.074185 5.089012 2.797976 5.178119 6.532585 24 C 4.943060 5.585572 7.055356 5.333668 3.585249 25 C 5.644480 3.479058 4.239462 6.575311 6.147463 26 C 6.174473 6.688182 8.337504 6.627287 4.732190 27 C 5.224458 5.883591 7.089639 5.357432 4.124226 28 C 7.366641 7.826865 9.445991 7.699122 5.980001 29 C 6.587401 7.148825 8.359963 6.632379 5.509919 30 C 7.549446 8.033876 9.461547 7.706462 6.310486 31 C 8.923875 9.358647 10.762278 9.011567 7.720851 32 H 1.094130 2.814619 2.635024 2.149472 2.107332 33 H 2.795904 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191541 3.542463 1.090976 2.748547 36 H 2.172163 4.239766 2.695894 1.092971 3.443099 37 H 2.164129 4.703096 4.011527 1.093110 2.718939 38 H 3.223021 2.410624 2.732648 3.787764 3.751628 39 H 3.767403 3.870589 2.131181 3.654900 4.951988 40 H 5.147711 5.092921 3.427759 5.606970 6.468846 41 H 5.634104 5.711052 3.427801 5.397403 7.034234 42 H 5.103431 2.873429 3.944148 6.408330 5.626684 43 H 4.947906 5.465529 7.199473 5.797005 3.498508 44 H 6.490803 4.462115 5.036966 7.289719 6.982594 45 H 6.362566 6.831431 8.593222 6.950191 4.863821 46 H 4.571835 5.323604 6.260978 4.575020 3.717459 47 H 8.306026 8.709638 10.421900 8.682955 6.876284 48 H 7.049861 7.605344 8.620292 6.947999 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826404 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161143 2.425675 0.000000 21 C 3.782930 4.308985 6.828981 4.544740 4.997702 22 C 6.662963 7.301158 1.373800 8.015926 8.567422 23 C 2.368725 2.386242 8.655716 1.387114 1.386282 24 C 7.926110 7.810369 1.470278 9.276802 9.178485 25 C 4.912881 4.341651 7.251668 5.585751 5.076136 26 C 9.126864 9.157737 2.511187 10.493889 10.524529 27 C 8.144117 7.609809 2.482893 9.442483 8.977632 28 C 10.326903 10.156537 3.780587 11.685776 11.535628 29 C 9.465716 8.779358 3.762906 10.747301 10.137009 30 C 10.484850 9.992772 4.273870 11.806910 11.365629 31 C 11.831720 11.212128 5.702387 13.139241 12.575115 32 H 2.737899 3.859544 4.307549 3.970046 4.827127 33 H 4.140080 4.492505 3.633512 5.471903 5.749080 34 H 2.893320 4.121860 4.800236 4.169340 5.116344 35 H 4.550023 3.846057 4.098702 5.568035 4.993854 36 H 3.346539 3.010272 5.347817 4.128546 3.849191 37 H 4.527174 4.637221 4.296697 5.489209 5.580194 38 H 4.022757 2.899188 4.939524 5.077403 4.219929 39 H 3.352852 1.084094 6.620399 3.867731 2.148127 40 H 2.152970 3.867081 8.657847 1.083443 3.411924 41 H 3.843509 2.165794 8.929921 3.401703 1.084157 42 H 3.716393 4.803311 7.103963 4.406798 5.371743 43 H 7.581775 8.340968 2.220627 8.923807 9.593777 44 H 5.799096 4.891732 7.954061 6.368642 5.532797 45 H 9.238805 9.539190 2.745818 10.610352 10.881967 46 H 7.395882 6.665388 2.671192 8.646765 8.018315 47 H 11.250407 11.179509 4.655669 12.619089 12.558325 48 H 9.814880 8.872306 4.630204 11.040468 10.194971 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078412 8.855039 0.000000 24 C 7.826005 2.538496 9.812603 0.000000 25 C 2.091106 7.662522 5.632851 7.949315 0.000000 26 C 8.828430 3.025232 11.105842 1.403814 9.022546 27 C 8.041579 3.778206 9.785990 1.403238 7.817380 28 C 9.876128 4.409237 12.213820 2.425990 9.857296 29 C 9.176646 4.960038 11.021598 2.426899 8.762332 30 C 10.039322 5.218966 12.181366 2.803782 9.743145 31 C 11.268926 6.623843 13.453296 4.232318 10.823915 32 H 4.950249 4.211134 4.844955 5.688421 6.038124 33 H 3.197899 3.824631 6.131945 4.666666 3.871362 34 H 2.646679 4.615629 5.107841 6.067937 4.137770 35 H 6.411159 4.871918 5.726664 4.901809 6.528283 36 H 6.153648 5.781688 4.315398 6.398610 6.582582 37 H 7.009776 4.634389 5.932521 5.354969 7.593356 38 H 3.677002 5.670902 5.123912 5.636898 3.138651 39 H 4.687385 7.285912 3.372849 7.435461 4.275811 40 H 5.059315 8.515691 2.162761 9.990759 6.337124 41 H 5.779083 9.440018 2.145572 9.850995 5.538656 42 H 1.081144 6.945249 5.176472 8.215607 3.150730 43 H 7.614841 1.080596 9.826467 2.948715 8.471013 44 H 3.136871 8.480029 6.223232 8.510766 1.081498 45 H 8.942379 2.727345 11.341559 2.165877 9.362326 46 H 7.479885 4.044897 8.891463 2.147419 7.155978 47 H 10.703483 5.067724 13.198260 3.408811 10.743215 48 H 9.535005 5.902241 11.182564 3.410022 8.901828 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707900 5.028303 6.822348 6.262803 7.067322 34 H 7.066001 6.564286 8.294458 7.870176 8.655766 35 H 6.256895 4.668160 7.194359 5.858273 7.028502 36 H 7.707903 6.349608 8.765014 7.592264 8.719512 37 H 6.543156 5.512452 7.634141 6.767555 7.736766 38 H 6.934144 5.335474 7.797977 6.410978 7.574413 39 H 8.812273 7.056635 9.703364 8.133878 9.406239 40 H 11.149386 10.263999 12.389970 11.596256 12.600455 41 H 11.223379 9.518537 12.161483 10.600369 11.882902 42 H 9.150932 8.588392 10.278320 9.779117 10.570095 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581291 8.231390 10.303983 9.056101 10.066719 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387481 3.251308 0.000000 34 H 10.019271 2.606014 1.778809 0.000000 35 H 8.269350 3.059451 4.267537 4.749929 0.000000 36 H 9.998160 2.496625 4.717015 4.526614 1.776005 37 H 9.044174 2.473665 4.855102 4.877539 1.774104 38 H 8.744747 4.034321 2.601603 3.461030 3.493564 39 H 10.556972 4.320247 4.530261 4.581017 3.546728 40 H 13.959453 4.494251 6.149637 4.650772 6.436858 41 H 13.029543 5.807201 6.601972 6.115737 5.556074 42 H 11.845460 4.914977 3.579816 2.546500 6.846850 43 H 6.634571 5.142895 4.666867 5.398413 5.927476 44 H 11.051086 6.969049 4.766482 5.190001 7.122772 45 H 4.580784 6.844818 5.863144 7.048861 6.739115 46 H 4.596370 5.574225 4.594989 6.094898 3.779719 47 H 2.676302 8.956376 7.684079 9.112664 8.223837 48 H 2.676192 8.049180 6.786247 8.418465 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822592 0.000000 39 H 3.173001 4.713255 2.411310 0.000000 40 H 4.929342 6.131458 6.056194 4.951084 0.000000 41 H 4.522245 6.289253 4.767691 2.498409 4.300651 42 H 6.420081 7.187052 4.508346 5.357645 4.703169 43 H 6.815519 5.592633 6.667344 8.347189 9.355408 44 H 7.266687 8.339093 3.662641 4.659943 7.155287 45 H 8.033945 6.786136 7.429895 9.305720 11.177192 46 H 5.498507 4.863217 4.476334 6.057117 9.519914 47 H 9.759726 8.564829 8.809397 10.753055 13.285375 48 H 7.824555 7.156762 6.530056 8.121810 11.946777 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485545 7.610392 0.000000 44 H 5.806051 4.167960 9.290791 0.000000 45 H 11.653431 9.142843 2.248909 10.002685 0.000000 46 H 8.511195 8.086817 4.799164 7.546939 4.298550 47 H 13.206606 11.058691 4.699853 11.195306 2.451374 48 H 10.553515 10.223787 6.348142 9.081303 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797746159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000001 -0.000002 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1625 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000267 -0.000002917 -0.000002500 2 9 0.000000297 -0.000002308 -0.000000777 3 9 0.000000004 0.000001462 -0.000000132 4 8 -0.000000205 0.000001552 0.000000584 5 7 0.000000206 -0.000001331 0.000003041 6 7 0.000000543 0.000000040 -0.000001474 7 7 -0.000000063 0.000000266 0.000003455 8 7 0.000000221 -0.000001059 0.000005173 9 7 -0.000000281 0.000002387 -0.000000010 10 6 0.000000012 0.000000204 0.000000132 11 6 0.000000119 -0.000000344 -0.000001626 12 6 0.000000155 -0.000001063 0.000001261 13 6 -0.000000079 0.000000504 -0.000000430 14 6 0.000000003 0.000000974 -0.000003027 15 6 0.000000017 -0.000001564 -0.000000925 16 6 -0.000000354 -0.000000871 -0.000000273 17 6 -0.000000137 0.000001973 0.000000447 18 6 -0.000000310 -0.000001285 -0.000001709 19 6 0.000000557 -0.000000429 -0.000000173 20 6 -0.000000513 0.000002283 0.000000389 21 6 -0.000000203 -0.000001728 0.000003735 22 6 0.000000645 -0.000002912 -0.000001683 23 6 -0.000000287 0.000001233 -0.000000681 24 6 0.000000251 -0.000000403 -0.000001178 25 6 -0.000000460 0.000000258 0.000005470 26 6 0.000000361 -0.000001364 -0.000001262 27 6 -0.000000217 0.000001252 -0.000000822 28 6 0.000000030 -0.000000729 -0.000000792 29 6 -0.000000114 0.000001940 -0.000000339 30 6 -0.000000104 0.000001048 -0.000000709 31 6 -0.000000269 0.000001763 -0.000000124 32 1 0.000000280 -0.000001334 -0.000002129 33 1 0.000000143 -0.000001511 0.000001436 34 1 0.000000259 -0.000002515 0.000000843 35 1 -0.000000162 0.000002109 -0.000002404 36 1 -0.000000082 0.000001625 -0.000002907 37 1 0.000000010 0.000000751 -0.000004065 38 1 -0.000000203 0.000001544 0.000001833 39 1 -0.000000315 0.000002971 0.000000693 40 1 0.000000074 -0.000001427 -0.000000939 41 1 -0.000000449 0.000003608 0.000000502 42 1 0.000000184 -0.000003065 0.000003470 43 1 0.000000504 -0.000003837 -0.000002019 44 1 -0.000000295 0.000001139 0.000006076 45 1 0.000000351 -0.000002688 -0.000001575 46 1 -0.000000209 0.000001909 -0.000000630 47 1 0.000000211 -0.000001368 -0.000001076 48 1 -0.000000392 0.000003254 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000082 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 22 23 24 25 26 27 30 DE= -1.22D-10 DEPred=-5.54D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 1.39D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00233 0.00326 0.00344 0.00492 Eigenvalues --- 0.00531 0.00987 0.01252 0.01353 0.01494 Eigenvalues --- 0.01783 0.01802 0.01902 0.02047 0.02062 Eigenvalues --- 0.02126 0.02142 0.02158 0.02161 0.02172 Eigenvalues --- 0.02176 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02455 Eigenvalues --- 0.02505 0.02607 0.02948 0.03821 0.04404 Eigenvalues --- 0.04737 0.04896 0.04988 0.05132 0.05479 Eigenvalues --- 0.05590 0.05682 0.05777 0.05895 0.06558 Eigenvalues --- 0.06748 0.07956 0.08901 0.09327 0.12372 Eigenvalues --- 0.13925 0.14997 0.15511 0.15916 0.15995 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16049 0.16086 0.16268 0.16340 0.16918 Eigenvalues --- 0.17920 0.18702 0.19689 0.21145 0.21981 Eigenvalues --- 0.22499 0.22774 0.23253 0.23640 0.23976 Eigenvalues --- 0.24063 0.24452 0.24784 0.24905 0.24990 Eigenvalues --- 0.25050 0.25578 0.25762 0.26038 0.26437 Eigenvalues --- 0.27484 0.28104 0.29007 0.29849 0.31152 Eigenvalues --- 0.31807 0.32778 0.33375 0.34251 0.34444 Eigenvalues --- 0.34484 0.34526 0.34654 0.34809 0.35099 Eigenvalues --- 0.35399 0.35406 0.35443 0.35487 0.35497 Eigenvalues --- 0.35576 0.35639 0.35849 0.35965 0.36356 Eigenvalues --- 0.36766 0.41062 0.41736 0.41928 0.42420 Eigenvalues --- 0.42733 0.43079 0.44323 0.45486 0.45952 Eigenvalues --- 0.46527 0.46704 0.46962 0.47524 0.47562 Eigenvalues --- 0.47754 0.48305 0.49645 0.50872 0.51854 Eigenvalues --- 0.52885 0.53666 0.55309 0.56547 0.60901 Eigenvalues --- 0.63981 0.64653 1.25913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.03492100D-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= 4.58730272D-04 Quartic linear search produced a step of -0.02371. Iteration 1 RMS(Cart)= 0.00004676 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59610 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56324 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 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-0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.607600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712751 2.562061 2 9 0 -3.569345 -1.145687 1.730552 3 9 0 -7.009924 -1.112714 -1.440151 4 8 0 -0.873812 0.292661 -1.257343 5 7 0 -2.132535 2.040590 0.732996 6 7 0 1.550747 -1.017049 0.228932 7 7 0 -1.825348 2.743999 -0.379343 8 7 0 -3.487053 3.761036 0.754678 9 7 0 8.663298 0.924619 -1.671479 10 6 0 -1.561678 -0.208916 -0.138300 11 6 0 -0.886409 -1.561316 0.255647 12 6 0 -1.439507 0.801501 1.027097 13 6 0 -3.038333 -0.457162 -0.476490 14 6 0 -0.805055 -2.512161 -0.941730 15 6 0 0.478813 -1.382265 0.865508 16 6 0 -3.969025 -0.908894 0.460823 17 6 0 -3.519363 -0.240523 -1.770140 18 6 0 2.652604 -0.967590 1.054383 19 6 0 -5.304031 -1.136661 0.169152 20 6 0 -4.850821 -0.454939 -2.114213 21 6 0 -3.124098 2.658692 1.393042 22 6 0 2.404561 -1.314529 2.360306 23 6 0 -5.722125 -0.899993 -1.132106 24 6 0 3.949578 -0.565403 0.490627 25 6 0 -2.667949 3.763300 -0.322912 26 6 0 5.112991 -0.515888 1.274663 27 6 0 4.036551 -0.219663 -0.866568 28 6 0 6.325380 -0.133956 0.724821 29 6 0 5.243979 0.163867 -1.428365 30 6 0 6.398397 0.209092 -0.633934 31 6 0 7.646677 0.603446 -1.205771 32 1 0 -1.526333 -2.011769 1.020309 33 1 0 -0.381728 1.026952 1.184749 34 1 0 -1.860909 0.400226 1.948556 35 1 0 -0.152383 -2.098538 -1.711900 36 1 0 -1.796682 -2.676648 -1.370923 37 1 0 -0.403221 -3.478161 -0.625086 38 1 0 -1.073596 1.247744 -1.313434 39 1 0 -2.815780 0.099145 -2.521709 40 1 0 -5.988857 -1.485931 0.932613 41 1 0 -5.210556 -0.283255 -3.122435 42 1 0 -3.537341 2.281119 2.317997 43 1 0 3.087671 -1.359760 3.196369 44 1 0 -2.682453 4.530192 -1.085344 45 1 0 5.078479 -0.778371 2.326724 46 1 0 3.139372 -0.256167 -1.473895 47 1 0 7.217721 -0.099806 1.340604 48 1 0 5.299156 0.429102 -2.478859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436873 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610028 4.273436 6.297647 0.000000 5 N 5.074724 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337298 8.722389 3.130949 4.813503 7 N 5.929292 4.756346 6.548234 2.772248 1.351461 8 N 7.155237 5.003501 6.401666 4.786113 2.189777 9 N 9.352503 12.864584 15.806774 9.566993 11.116515 10 C 3.860823 2.898426 5.674068 1.406058 2.478973 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671471 2.970286 6.386007 2.407820 1.449870 13 C 5.017461 2.372146 4.139073 2.420148 2.919261 14 C 3.916582 4.080397 6.380225 2.823362 5.029359 15 C 1.749877 4.146306 7.840275 3.023487 4.307277 16 C 5.229551 1.352045 3.591979 3.738472 3.485144 17 C 6.259299 3.616167 3.612980 2.747032 3.659571 18 C 2.537943 6.261116 9.980391 4.400901 5.661271 19 C 6.536956 2.333921 2.345315 4.868746 4.524514 20 C 7.405386 4.111147 2.355579 4.136391 4.660830 21 C 5.958122 3.845186 6.111475 4.205523 1.341979 22 C 1.711924 6.009381 10.154641 5.139862 5.872836 23 C 7.498001 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642536 11.141730 5.201613 6.621333 25 C 7.071445 5.396978 6.623932 4.017140 2.090296 26 C 4.702050 8.717078 12.437503 6.550315 7.702378 27 C 4.977344 8.090253 11.097348 4.952459 6.762024 28 C 6.077178 9.997034 13.545309 7.479261 8.732986 29 C 6.294781 9.453485 12.320225 6.121537 7.912429 30 C 6.766917 10.333542 13.497415 7.299359 8.831743 31 C 8.191442 11.725212 14.758593 8.526311 10.072596 32 H 2.767057 2.329902 6.077165 3.305130 4.107510 33 H 3.269250 3.896044 7.443202 2.597142 2.072889 34 H 3.415795 2.314330 6.347021 3.356147 2.059651 35 H 4.385572 4.943079 6.933366 2.538684 5.199125 36 H 4.784617 3.886557 5.443214 3.111493 5.176061 37 H 3.822147 4.584082 7.064573 3.852312 5.940667 38 H 5.207331 4.606855 6.389664 0.977365 2.436767 39 H 6.469605 4.494351 4.497689 2.325362 3.850862 40 H 6.938582 2.570314 2.609958 5.841488 5.229476 41 H 8.361067 5.195079 2.599193 4.755796 5.453331 42 H 5.865822 3.476940 6.140083 4.881742 2.131563 43 H 2.446003 6.819847 11.113945 6.185419 6.699339 44 H 8.004527 6.397769 7.120061 4.610578 3.131596 45 H 4.432608 8.676128 12.666120 7.030108 7.904760 46 H 4.910271 7.487764 10.185432 4.056323 6.159421 47 H 6.775014 10.844663 14.532187 8.507424 9.611335 48 H 7.118725 9.942304 12.448676 6.294144 8.254874 6 7 8 9 10 6 N 0.000000 7 N 5.090530 0.000000 8 N 6.963184 2.254247 0.000000 9 N 7.613804 10.723406 12.710724 0.000000 10 C 3.236530 2.974446 4.501665 10.401234 0.000000 11 C 2.497332 4.452028 5.944730 10.054381 1.562104 12 C 3.589681 2.429041 3.609086 10.457731 1.547261 13 C 4.676617 3.424646 4.417048 11.843373 1.535092 14 C 3.025824 5.383725 7.030214 10.099193 2.554001 15 C 1.299097 4.887214 6.495685 8.873770 2.558903 16 C 5.525699 4.317969 4.703923 12.941563 2.577641 17 C 5.505024 3.702887 4.731620 12.238648 2.548810 18 C 1.377645 5.990285 7.755328 6.865801 4.445026 19 C 6.856082 5.240382 5.256585 14.238085 3.867873 20 C 6.840056 4.732490 5.278716 13.591564 3.844896 21 C 6.059736 2.198949 1.324540 12.302073 3.606846 22 C 2.315221 6.470661 7.940436 7.774371 4.816271 23 C 7.400053 5.387968 5.502789 14.510703 4.332961 24 C 2.454966 6.712582 8.607629 5.395741 5.558469 25 C 6.399505 1.323683 1.353564 11.758992 4.127519 26 C 3.746238 7.842394 9.618899 4.833165 6.829488 27 C 2.831107 6.586542 8.664815 4.833637 5.645410 28 C 4.880869 8.714136 10.557258 3.511223 7.934500 29 C 4.216771 7.598218 9.692070 3.511351 6.936873 30 C 5.074216 8.609328 10.595596 2.591959 7.986437 31 C 6.468751 9.745984 11.737703 1.163423 9.305548 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970857 2.734715 4.159713 9.485832 2.161044 34 H 4.074945 3.303581 3.919787 11.141749 2.194438 35 H 2.799482 5.293834 7.179041 9.319728 2.834255 36 H 4.064368 5.510668 6.987082 11.066645 2.768446 37 H 3.256441 6.387340 7.988726 10.133172 3.502421 38 H 3.794121 1.917403 4.051974 9.748831 1.934172 39 H 5.280007 3.544847 4.959311 11.540084 2.710778 40 H 7.586874 6.078515 5.815613 15.075732 4.730490 41 H 7.581908 5.305512 5.861635 14.001716 4.714330 42 H 6.413326 3.228129 2.153288 12.907811 4.017077 43 H 3.359356 7.332415 8.683974 7.746092 5.836172 44 H 7.100648 2.103225 2.150503 11.919303 4.961066 45 H 4.111276 8.209306 9.820686 5.633536 7.105793 46 H 2.449957 5.903175 8.063123 5.652172 4.887322 47 H 5.847370 9.634445 11.394805 3.494536 8.903758 48 H 4.845003 7.779799 9.937555 3.494975 7.277110 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530070 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491226 17 C 3.575018 3.638152 1.397087 3.635116 4.922969 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438829 4.407617 2.451930 4.833926 5.829796 20 C 4.749407 4.804533 2.442796 4.687761 6.176056 21 C 4.910132 2.533954 3.634701 6.129180 5.439540 22 C 3.914202 4.586054 6.197386 4.758088 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585559 7.055348 5.333672 3.585249 25 C 5.644479 3.479058 4.239465 6.575311 6.147462 26 C 6.174473 6.688201 8.337510 6.627275 4.732190 27 C 5.224455 5.883532 7.089608 5.357457 4.124224 28 C 7.366640 7.826872 9.445990 7.699114 5.980001 29 C 6.587398 7.148766 8.359930 6.632402 5.509917 30 C 7.549443 8.033847 9.461530 7.706470 6.310484 31 C 8.923872 9.358614 10.762257 9.011576 7.720849 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150476 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542465 1.090976 2.748543 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718940 38 H 3.223022 2.410624 2.732648 3.787765 3.751627 39 H 3.767401 3.870589 2.131180 3.654897 4.951986 40 H 5.147713 5.092923 3.427759 5.606970 6.468850 41 H 5.634104 5.711053 3.427801 5.397401 7.034233 42 H 5.103434 2.873430 3.944154 6.408334 5.626687 43 H 4.947907 5.465540 7.199480 5.797001 3.498508 44 H 6.490802 4.462114 5.036968 7.289718 6.982591 45 H 6.362566 6.831483 8.593242 6.950165 4.863822 46 H 4.571831 5.323510 6.260931 4.575065 3.717456 47 H 8.306025 8.709663 10.421908 8.682940 6.876285 48 H 7.049858 7.605260 8.620247 6.948035 6.140158 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308991 6.828975 4.544747 4.997710 22 C 6.662970 7.301161 1.373800 8.015933 8.567426 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810358 1.470278 9.276797 9.178476 25 C 4.912884 4.341655 7.251658 5.585756 5.076142 26 C 9.126872 9.157739 2.511188 10.493896 10.524531 27 C 8.144093 7.609777 2.482893 9.442461 8.977603 28 C 10.326906 10.156532 3.780588 11.685777 11.535624 29 C 9.465690 8.779323 3.762906 10.747276 10.136977 30 C 10.484837 9.992751 4.273869 11.806897 11.365609 31 C 11.831705 11.212102 5.702387 13.139224 12.575090 32 H 2.737901 3.859545 4.307550 3.970049 4.827129 33 H 4.140081 4.492506 3.633506 5.471903 5.749082 34 H 2.893319 4.121860 4.800236 4.169339 5.116343 35 H 4.550026 3.846058 4.098697 5.568037 4.993856 36 H 3.346539 3.010267 5.347816 4.128546 3.849187 37 H 4.527172 4.637218 4.296702 5.489205 5.580190 38 H 4.022758 2.899188 4.939517 5.077403 4.219929 39 H 3.352851 1.084094 6.620392 3.867731 2.148128 40 H 2.152970 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716400 4.803318 7.103960 4.406808 5.371753 43 H 7.581784 8.340971 2.220627 8.923815 9.593781 44 H 5.799100 4.891737 7.954048 6.368646 5.532804 45 H 9.238828 9.539206 2.745819 10.610372 10.881981 46 H 7.395843 6.665340 2.671190 8.646729 8.018273 47 H 11.250418 11.179512 4.655670 12.619098 12.558327 48 H 9.814842 8.872257 4.630204 11.040432 10.194926 21 22 23 24 25 21 C 0.000000 22 C 6.876639 0.000000 23 C 5.078420 8.855044 0.000000 24 C 7.825985 2.538497 9.812597 0.000000 25 C 2.091106 7.662530 5.632857 7.949288 0.000000 26 C 8.828454 3.025234 11.105846 1.403814 9.022567 27 C 8.041496 3.778205 9.785965 1.403238 7.817281 28 C 9.876135 4.409239 12.213819 2.425990 9.857298 29 C 9.176557 4.960038 11.021570 2.426899 8.762223 30 C 10.039276 5.218967 12.181350 2.803782 9.743087 31 C 11.268871 6.623844 13.453275 4.232318 10.823845 32 H 4.950252 4.211135 4.844957 5.688422 6.038124 33 H 3.197898 3.824641 6.131947 4.666650 3.871362 34 H 2.646680 4.615643 5.107840 6.067929 4.137770 35 H 6.411161 4.871909 5.726665 4.901807 6.528284 36 H 6.153649 5.781685 4.315396 6.398612 6.582580 37 H 7.009778 4.634383 5.932517 5.354982 7.593356 38 H 3.677002 5.670907 5.123912 5.636880 3.138649 39 H 4.687389 7.285912 3.372849 7.435447 4.275815 40 H 5.059323 8.515701 2.162761 9.990757 6.337128 41 H 5.779091 9.440021 2.145572 9.850984 5.538663 42 H 1.081144 6.945263 5.176482 8.215591 3.150730 43 H 7.614855 1.080596 9.826474 2.948716 8.471024 44 H 3.136871 8.480035 6.223238 8.510736 1.081498 45 H 8.942451 2.727348 11.341575 2.165877 9.362397 46 H 7.479758 4.044895 8.891426 2.147419 7.155826 47 H 10.703517 5.067726 13.198265 3.408811 10.743246 48 H 9.534878 5.902241 11.182525 3.410022 8.901671 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789015 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707923 5.028235 6.822356 6.262736 7.067291 34 H 7.066023 6.564238 8.294469 7.870127 8.655745 35 H 6.256877 4.668182 7.194345 5.858293 7.028505 36 H 7.707892 6.349626 8.765005 7.592281 8.719516 37 H 6.543142 5.512504 7.634136 6.767607 7.736790 38 H 6.934155 5.335408 7.797976 6.410909 7.574377 39 H 8.812271 7.056598 9.703355 8.133838 9.406213 40 H 11.149396 10.263981 12.389974 11.596235 12.600446 41 H 11.223378 9.518507 12.161476 10.600335 11.882880 42 H 9.150958 8.588318 10.278330 9.779037 10.570055 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581311 8.231282 10.303982 9.055981 10.066654 45 H 1.084859 3.405125 2.129819 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387445 3.251305 0.000000 34 H 10.019245 2.606013 1.778809 0.000000 35 H 8.269354 3.059450 4.267536 4.749929 0.000000 36 H 9.998166 2.496627 4.717013 4.526613 1.776005 37 H 9.044201 2.473664 4.855102 4.877538 1.774104 38 H 8.744705 4.034321 2.601605 3.461029 3.493567 39 H 10.556942 4.320246 4.530262 4.581015 3.546729 40 H 13.959441 4.494254 6.149639 4.650773 6.436860 41 H 13.029516 5.807202 6.601974 6.115737 5.556076 42 H 11.845412 4.914981 3.579815 2.546502 6.846854 43 H 6.634572 5.142897 4.666877 5.398429 5.927466 44 H 11.051008 6.969049 4.766482 5.190001 7.122773 45 H 4.580784 6.844817 5.863204 7.048915 6.739083 46 H 4.596371 5.574226 4.594881 6.094820 3.779766 47 H 2.676302 8.956376 7.684107 9.112692 8.223815 48 H 2.676192 8.049182 6.786155 8.418395 6.057761 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172995 4.713252 2.411310 0.000000 40 H 4.929343 6.131455 6.056195 4.951083 0.000000 41 H 4.522241 6.289249 4.767692 2.498410 4.300651 42 H 6.420084 7.187055 4.508347 5.357650 4.703179 43 H 6.815516 5.592627 6.667349 8.347189 9.355420 44 H 7.266684 8.339093 3.662638 4.659946 7.155291 45 H 8.033921 6.786094 7.429933 9.305733 11.177214 46 H 5.498542 4.863300 4.476226 6.057062 9.519883 47 H 9.759710 8.564810 8.809412 10.753055 13.285387 48 H 7.824584 7.156835 6.529958 8.121754 11.946746 41 42 43 44 45 41 H 0.000000 42 H 6.242913 0.000000 43 H 10.485549 7.610409 0.000000 44 H 5.806059 4.167960 9.290799 0.000000 45 H 11.653442 9.142915 2.248913 10.002756 0.000000 46 H 8.511153 8.086703 4.799163 7.546778 4.298550 47 H 13.206606 11.058727 4.699857 11.195336 2.451375 48 H 10.553468 10.223672 6.348142 9.081129 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741616 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803789638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2423 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3441 3137. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000475 -0.000003065 -0.000002218 2 9 0.000000301 -0.000002282 -0.000000853 3 9 -0.000000185 0.000001447 -0.000000241 4 8 -0.000000275 0.000001475 0.000000606 5 7 -0.000000206 -0.000000882 0.000003095 6 7 0.000000242 -0.000000309 -0.000001482 7 7 -0.000000088 0.000000359 0.000003591 8 7 -0.000000176 -0.000001297 0.000005388 9 7 -0.000000260 0.000002381 0.000000013 10 6 0.000000016 0.000000052 0.000000068 11 6 0.000000137 -0.000000343 -0.000001788 12 6 0.000000089 -0.000001427 0.000001257 13 6 -0.000000017 0.000000459 -0.000000016 14 6 -0.000000034 0.000001115 -0.000002873 15 6 0.000000017 -0.000001143 -0.000001335 16 6 0.000000070 -0.000000796 -0.000000332 17 6 -0.000000172 0.000002019 0.000000368 18 6 0.000000134 -0.000001092 -0.000001494 19 6 0.000000154 -0.000000456 -0.000000467 20 6 -0.000000365 0.000002368 0.000000229 21 6 0.000000135 -0.000001803 0.000003870 22 6 0.000000410 -0.000002892 -0.000001839 23 6 -0.000000114 0.000001151 -0.000000213 24 6 0.000000112 -0.000000423 -0.000001157 25 6 -0.000000039 0.000000280 0.000005121 26 6 0.000000104 -0.000001418 -0.000001264 27 6 -0.000000092 0.000001198 -0.000000665 28 6 0.000000096 -0.000000631 -0.000000936 29 6 -0.000000168 0.000001932 -0.000000445 30 6 -0.000000139 0.000001033 -0.000000615 31 6 -0.000000194 0.000001777 -0.000000236 32 1 0.000000213 -0.000001354 -0.000002135 33 1 0.000000131 -0.000001475 0.000001424 34 1 0.000000283 -0.000002506 0.000000893 35 1 -0.000000171 0.000002065 -0.000002426 36 1 -0.000000089 0.000001581 -0.000002924 37 1 0.000000057 0.000000722 -0.000004108 38 1 -0.000000204 0.000001550 0.000001826 39 1 -0.000000374 0.000002970 0.000000625 40 1 0.000000170 -0.000001422 -0.000000888 41 1 -0.000000419 0.000003611 0.000000514 42 1 0.000000281 -0.000003002 0.000003338 43 1 0.000000484 -0.000003859 -0.000001988 44 1 -0.000000350 0.000001229 0.000006051 45 1 0.000000383 -0.000002659 -0.000001558 46 1 -0.000000197 0.000001902 -0.000000655 47 1 0.000000212 -0.000001361 -0.000001029 48 1 -0.000000376 0.000003221 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001645 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 0.000000042 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 22 23 24 25 26 27 31 DE= 7.69D-11 DEPred=-1.61D-11 R=-4.78D+00 Trust test=-4.78D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00321 0.00337 0.00483 Eigenvalues --- 0.00525 0.00987 0.01231 0.01357 0.01492 Eigenvalues --- 0.01780 0.01803 0.01904 0.02046 0.02061 Eigenvalues --- 0.02127 0.02142 0.02159 0.02162 0.02173 Eigenvalues --- 0.02176 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02278 0.02455 Eigenvalues --- 0.02505 0.02611 0.02948 0.03818 0.04254 Eigenvalues --- 0.04664 0.04899 0.04974 0.05127 0.05478 Eigenvalues --- 0.05589 0.05682 0.05737 0.05890 0.06514 Eigenvalues --- 0.06732 0.07957 0.08901 0.09323 0.12346 Eigenvalues --- 0.13627 0.15014 0.15465 0.15902 0.15995 Eigenvalues --- 0.16002 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16051 0.16086 0.16275 0.16336 0.16902 Eigenvalues --- 0.17909 0.18700 0.19735 0.20978 0.21976 Eigenvalues --- 0.22489 0.22764 0.23250 0.23649 0.23937 Eigenvalues --- 0.24068 0.24455 0.24777 0.24893 0.24990 Eigenvalues --- 0.25050 0.25537 0.25772 0.26042 0.26424 Eigenvalues --- 0.27478 0.28139 0.29036 0.29892 0.31065 Eigenvalues --- 0.31815 0.32736 0.33356 0.34268 0.34443 Eigenvalues --- 0.34484 0.34527 0.34664 0.34807 0.35105 Eigenvalues --- 0.35397 0.35402 0.35445 0.35487 0.35500 Eigenvalues --- 0.35577 0.35640 0.35840 0.35950 0.36341 Eigenvalues --- 0.36759 0.41049 0.41698 0.41863 0.42422 Eigenvalues --- 0.42736 0.43097 0.44317 0.45444 0.45884 Eigenvalues --- 0.46515 0.46694 0.46977 0.47524 0.47566 Eigenvalues --- 0.47754 0.48317 0.49674 0.50728 0.51825 Eigenvalues --- 0.52896 0.53674 0.55320 0.56536 0.60824 Eigenvalues --- 0.63939 0.64610 1.25863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.99951734D-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: 0.33299 0.66701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003205 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 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0.00000 -3.07514 D43 1.12341 0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 -0.00000 0.00000 -0.00000 0.04685 D50 1.12328 -0.00000 -0.00000 0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 -0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 -0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 -0.00000 -3.06320 D57 -1.07262 0.00000 -0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 0.00000 -0.00000 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0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D86 3.13830 -0.00000 -0.00001 0.00000 -0.00001 3.13829 D87 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12373 -0.00000 -0.00004 0.00000 -0.00004 -3.12376 D90 0.01815 -0.00000 -0.00004 0.00000 -0.00004 0.01811 D91 0.01647 -0.00000 -0.00004 0.00000 -0.00004 0.01643 D92 -3.12484 -0.00000 -0.00004 0.00000 -0.00004 -3.12488 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 -0.00000 0.00000 0.00000 3.13790 D101 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00154 -0.00000 -0.00001 -0.00000 -0.00001 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00001 0.00000 -0.00001 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.002430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712734 2.562057 2 9 0 -3.569345 -1.145701 1.730545 3 9 0 -7.009921 -1.112715 -1.440162 4 8 0 -0.873814 0.292678 -1.257337 5 7 0 -2.132547 2.040588 0.733014 6 7 0 1.550751 -1.017047 0.228925 7 7 0 -1.825359 2.744007 -0.379318 8 7 0 -3.487076 3.761024 0.754704 9 7 0 8.663315 0.924577 -1.671485 10 6 0 -1.561679 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255640 12 6 0 -1.439513 0.801500 1.027106 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805050 -2.512148 -0.941743 15 6 0 0.478816 -1.382258 0.865502 16 6 0 -3.969024 -0.908900 0.460817 17 6 0 -3.519362 -0.240511 -1.770140 18 6 0 2.652606 -0.967582 1.054378 19 6 0 -5.304029 -1.136669 0.169143 20 6 0 -4.850820 -0.454928 -2.114216 21 6 0 -3.124116 2.658678 1.393060 22 6 0 2.404561 -1.314514 2.360302 23 6 0 -5.722123 -0.899992 -1.132113 24 6 0 3.949582 -0.565402 0.490622 25 6 0 -2.667968 3.763302 -0.322882 26 6 0 5.112984 -0.515837 1.274672 27 6 0 4.036569 -0.219720 -0.866586 28 6 0 6.325376 -0.133916 0.724830 29 6 0 5.244001 0.163799 -1.428384 30 6 0 6.398407 0.209072 -0.633940 31 6 0 7.646691 0.603414 -1.205777 32 1 0 -1.526328 -2.011769 1.020300 33 1 0 -0.381735 1.026955 1.184760 34 1 0 -1.860913 0.400216 1.948562 35 1 0 -0.152379 -2.098518 -1.711911 36 1 0 -1.796676 -2.676635 -1.370936 37 1 0 -0.403213 -3.478149 -0.625105 38 1 0 -1.073600 1.247760 -1.313420 39 1 0 -2.815780 0.099166 -2.521706 40 1 0 -5.988856 -1.485947 0.932601 41 1 0 -5.210555 -0.283238 -3.122437 42 1 0 -3.537360 2.281095 2.318011 43 1 0 3.087670 -1.359743 3.196367 44 1 0 -2.682474 4.530201 -1.085308 45 1 0 5.078459 -0.778271 2.326745 46 1 0 3.139400 -0.256260 -1.473925 47 1 0 7.217707 -0.099727 1.340624 48 1 0 5.299189 0.428988 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074709 3.634816 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130953 4.813514 7 N 5.929277 4.756347 6.548234 2.772250 1.351461 8 N 7.155221 5.003497 6.401656 4.786112 2.189776 9 N 9.352502 12.864596 15.806783 9.567008 11.116552 10 C 3.860816 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671457 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919260 14 C 3.916589 4.080395 6.380224 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229548 1.352045 3.591979 3.738471 3.485142 17 C 6.259295 3.616167 3.612980 2.747032 3.659569 18 C 2.537943 6.261118 9.980392 4.400900 5.661276 19 C 6.536954 2.333921 2.345315 4.868746 4.524512 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958107 3.845182 6.111467 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139856 5.872829 23 C 7.497999 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141732 5.201617 6.621347 25 C 7.071430 5.396976 6.623927 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550306 7.702364 27 C 4.977345 8.090270 11.097359 4.952485 6.762078 28 C 6.077177 9.997033 13.545308 7.479258 8.732983 29 C 6.294781 9.453501 12.320237 6.121563 7.912486 30 C 6.766916 10.333551 13.497421 7.299371 8.831772 31 C 8.191442 11.725223 14.758601 8.526325 10.072630 32 H 2.767058 2.329901 6.077167 3.305130 4.107509 33 H 3.269235 3.896045 7.443201 2.597141 2.072888 34 H 3.415781 2.314331 6.347022 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199126 36 H 4.784623 3.886554 5.443212 3.111495 5.176061 37 H 3.822159 4.584080 7.064573 3.852313 5.940668 38 H 5.207320 4.606855 6.389664 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850861 40 H 6.938580 2.570314 2.609957 5.841488 5.229474 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865807 3.476933 6.140072 4.881740 2.131563 43 H 2.446003 6.819846 11.113945 6.185413 6.699330 44 H 8.004512 6.397767 7.120057 4.610580 3.131596 45 H 4.432606 8.676115 12.666111 7.030087 7.904717 46 H 4.910273 7.487789 10.185448 4.056369 6.159505 47 H 6.775012 10.844657 14.532182 8.507415 9.611316 48 H 7.118726 9.942327 12.448694 6.294183 8.254954 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613805 10.723447 12.710776 0.000000 10 C 3.236535 2.974447 4.501664 10.401248 0.000000 11 C 2.497332 4.452029 5.944728 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457757 1.547261 13 C 4.676620 3.424646 4.417043 11.843385 1.535092 14 C 3.025820 5.383727 7.030212 10.099185 2.554001 15 C 1.299097 4.887215 6.495685 8.873771 2.558902 16 C 5.525702 4.317969 4.703917 12.941574 2.577641 17 C 5.505026 3.702888 4.731613 12.238660 2.548810 18 C 1.377645 5.990288 7.755334 6.865801 4.445027 19 C 6.856084 5.240382 5.256577 14.238095 3.867873 20 C 6.840058 4.732490 5.278707 13.591574 3.844895 21 C 6.059748 2.198949 1.324540 12.302117 3.606844 22 C 2.315221 6.470652 7.940429 7.774371 4.816267 23 C 7.400055 5.387968 5.502780 14.510713 4.332961 24 C 2.454967 6.712595 8.607647 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759042 4.127519 26 C 3.746238 7.842377 9.618884 4.833165 6.829481 27 C 2.831108 6.586601 8.664880 4.833637 5.645433 28 C 4.880870 8.714131 10.557256 3.511223 7.934498 29 C 4.216773 7.598281 9.692141 3.511351 6.936896 30 C 5.074217 8.609359 10.595634 2.591959 7.986448 31 C 6.468752 9.746020 11.737749 1.163423 9.305561 32 H 3.329289 4.966464 6.102476 10.940597 2.143339 33 H 2.970869 2.734714 4.159714 9.485861 2.161044 34 H 4.074952 3.303581 3.919787 11.141772 2.194438 35 H 2.799478 5.293837 7.179040 9.319721 2.834256 36 H 4.064364 5.510671 6.987078 11.066638 2.768446 37 H 3.256434 6.387342 7.988724 10.133155 3.502421 38 H 3.794127 1.917406 4.051975 9.748855 1.934172 39 H 5.280009 3.544848 4.959305 11.540096 2.710778 40 H 7.586876 6.078515 5.815605 15.075742 4.730490 41 H 7.581910 5.305512 5.861626 14.001726 4.714329 42 H 6.413337 3.228129 2.153288 12.907854 4.017074 43 H 3.359356 7.332404 8.683966 7.746090 5.836168 44 H 7.100659 2.103225 2.150503 11.919357 4.961066 45 H 4.111276 8.209259 9.820636 5.633536 7.105776 46 H 2.449959 5.903270 8.063221 5.652172 4.887360 47 H 5.847371 9.634422 11.394783 3.494536 8.903750 48 H 4.845004 7.779891 9.937658 3.494975 7.277142 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491227 17 C 3.575018 3.638152 1.397087 3.635116 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439541 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532587 24 C 4.943059 5.585569 7.055352 5.333669 3.585249 25 C 5.644479 3.479058 4.239463 6.575312 6.147462 26 C 6.174473 6.688189 8.337505 6.627283 4.732190 27 C 5.224456 5.883574 7.089626 5.357439 4.124226 28 C 7.366640 7.826869 9.445989 7.699118 5.980001 29 C 6.587399 7.148808 8.359949 6.632385 5.509918 30 C 7.549444 8.033868 9.461539 7.706463 6.310485 31 C 8.923873 9.358638 10.762268 9.011569 7.720850 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748543 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223022 2.410623 2.732648 3.787766 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951985 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711053 3.427801 5.397401 7.034233 42 H 5.103431 2.873430 3.944147 6.408330 5.626687 43 H 4.947907 5.465533 7.199477 5.797004 3.498508 44 H 6.490802 4.462114 5.036967 7.289720 6.982592 45 H 6.362565 6.831449 8.593228 6.950181 4.863820 46 H 4.571833 5.323575 6.260959 4.575033 3.717458 47 H 8.306026 8.709648 10.421901 8.682949 6.876284 48 H 7.049859 7.605319 8.620274 6.948009 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782930 4.308985 6.828981 4.544739 4.997703 22 C 6.662969 7.301158 1.373800 8.015933 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178478 25 C 4.912882 4.341652 7.251663 5.585752 5.076138 26 C 9.126868 9.157734 2.511187 10.493893 10.524526 27 C 8.144108 7.609793 2.482893 9.442474 8.977616 28 C 10.326906 10.156530 3.780587 11.685776 11.535622 29 C 9.465707 8.779340 3.762906 10.747291 10.136992 30 C 10.484846 9.992759 4.273869 11.806904 11.365616 31 C 11.831715 11.212112 5.702387 13.139233 12.575099 32 H 2.737902 3.859546 4.307549 3.970050 4.827131 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846057 4.098697 5.568035 4.993854 36 H 3.346536 3.010268 5.347815 4.128543 3.849187 37 H 4.527171 4.637218 4.296701 5.489204 5.580191 38 H 4.022758 2.899189 4.939517 5.077403 4.219929 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152970 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803311 7.103967 4.406798 5.371744 43 H 7.581783 8.340968 2.220627 8.923815 9.593779 44 H 5.799098 4.891735 7.954053 6.368643 5.532800 45 H 9.238815 9.539192 2.745818 10.610361 10.881969 46 H 7.395867 6.665366 2.671191 8.646750 8.018294 47 H 11.250413 11.179505 4.655670 12.619093 12.558321 48 H 9.814866 8.872283 4.630204 11.040453 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826001 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632853 7.949304 0.000000 26 C 8.828441 3.025232 11.105842 1.403814 9.022550 27 C 8.041554 3.778205 9.785977 1.403238 7.817346 28 C 9.876134 4.409237 12.213818 2.425990 9.857294 29 C 9.176620 4.960038 11.021584 2.426899 8.762295 30 C 10.039310 5.218966 12.181357 2.803782 9.743124 31 C 11.268911 6.623843 13.453284 4.232318 10.823889 32 H 4.950248 4.211136 4.844959 5.688421 6.038123 33 H 3.197899 3.824634 6.131946 4.666663 3.871361 34 H 2.646679 4.615637 5.107841 6.067938 4.137770 35 H 6.411160 4.871912 5.726663 4.901805 6.528286 36 H 6.153645 5.781688 4.315394 6.398609 6.582580 37 H 7.009775 4.634389 5.932517 5.354976 7.593357 38 H 3.677002 5.670899 5.123912 5.636887 3.138650 39 H 4.687384 7.285909 3.372849 7.435449 4.275812 40 H 5.059316 8.515701 2.162761 9.990761 6.337125 41 H 5.779084 9.440019 2.145572 9.850986 5.538659 42 H 1.081144 6.945258 5.176472 8.215607 3.150730 43 H 7.614848 1.080596 9.826473 2.948716 8.471014 44 H 3.136871 8.480027 6.223235 8.510752 1.081498 45 H 8.942406 2.727345 11.341564 2.165877 9.362347 46 H 7.479846 4.044896 8.891446 2.147419 7.155927 47 H 10.703498 5.067724 13.198260 3.408812 10.743222 48 H 9.534966 5.902241 11.182545 3.410022 8.901775 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707909 5.028284 6.822353 6.262785 7.067315 34 H 7.066012 6.564273 8.294465 7.870163 8.655763 35 H 6.256885 4.668163 7.194350 5.858275 7.028499 36 H 7.707898 6.349611 8.765009 7.592266 8.719511 37 H 6.543154 5.512471 7.634142 6.767575 7.736776 38 H 6.934142 5.335447 7.797971 6.410950 7.574395 39 H 8.812265 7.056615 9.703353 8.133856 9.406221 40 H 11.149393 10.263993 12.389974 11.596249 12.600453 41 H 11.223374 9.518519 12.161474 10.600349 11.882886 42 H 9.150947 8.588372 10.278330 9.779096 10.570088 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581293 8.231351 10.303978 9.056057 10.066692 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387472 3.251305 0.000000 34 H 10.019266 2.606011 1.778809 0.000000 35 H 8.269348 3.059451 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044185 2.473664 4.855103 4.877537 1.774104 38 H 8.744727 4.034321 2.601603 3.461029 3.493568 39 H 10.556953 4.320248 4.530260 4.581016 3.546729 40 H 13.959449 4.494255 6.149639 4.650774 6.436858 41 H 13.029524 5.807204 6.601973 6.115737 5.556074 42 H 11.845450 4.914976 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666869 5.398421 5.927470 44 H 11.051055 6.969049 4.766481 5.190001 7.122775 45 H 4.580784 6.844818 5.863164 7.048882 6.739099 46 H 4.596370 5.574225 4.594958 6.094875 3.779730 47 H 2.676302 8.956376 7.684090 9.112677 8.223826 48 H 2.676192 8.049181 6.786221 8.418445 6.057734 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929340 6.131453 6.056195 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420078 7.187050 4.508346 5.357644 4.703169 43 H 6.815519 5.592633 6.667340 8.347185 9.355420 44 H 7.266685 8.339094 3.662640 4.659945 7.155289 45 H 8.033935 6.786124 7.429902 9.305718 11.177204 46 H 5.498515 4.863246 4.476294 6.057090 9.519902 47 H 9.759720 8.564826 8.809396 10.753047 13.285383 48 H 7.824561 7.156788 6.530019 8.121782 11.946765 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485546 7.610403 0.000000 44 H 5.806055 4.167960 9.290789 0.000000 45 H 11.653430 9.142873 2.248909 10.002703 0.000000 46 H 8.511172 8.086783 4.799164 7.546883 4.298550 47 H 13.206600 11.058710 4.699854 11.195311 2.451375 48 H 10.553489 10.223754 6.348142 9.081242 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800749339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 363 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2382 2244. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000476 -0.000003065 -0.000002185 2 9 0.000000308 -0.000002298 -0.000000799 3 9 -0.000000171 0.000001449 -0.000000236 4 8 -0.000000257 0.000001513 0.000000594 5 7 0.000000081 -0.000001116 0.000002860 6 7 0.000000186 -0.000000222 -0.000001428 7 7 -0.000000252 0.000000334 0.000003785 8 7 -0.000000101 -0.000001003 0.000005107 9 7 -0.000000269 0.000002400 0.000000014 10 6 0.000000011 0.000000095 0.000000098 11 6 0.000000140 -0.000000354 -0.000001717 12 6 0.000000081 -0.000001327 0.000001300 13 6 -0.000000021 0.000000448 -0.000000037 14 6 -0.000000041 0.000001116 -0.000002853 15 6 0.000000084 -0.000001161 -0.000001422 16 6 0.000000048 -0.000000781 -0.000000404 17 6 -0.000000203 0.000002007 0.000000356 18 6 0.000000122 -0.000001186 -0.000001476 19 6 0.000000134 -0.000000453 -0.000000469 20 6 -0.000000342 0.000002365 0.000000257 21 6 0.000000166 -0.000001844 0.000003868 22 6 0.000000406 -0.000002871 -0.000001871 23 6 -0.000000103 0.000001159 -0.000000237 24 6 0.000000071 -0.000000464 -0.000001149 25 6 -0.000000169 0.000000279 0.000005220 26 6 0.000000199 -0.000001392 -0.000001262 27 6 -0.000000124 0.000001208 -0.000000707 28 6 0.000000121 -0.000000666 -0.000000945 29 6 -0.000000192 0.000001974 -0.000000466 30 6 -0.000000114 0.000001017 -0.000000520 31 6 -0.000000185 0.000001767 -0.000000244 32 1 0.000000214 -0.000001358 -0.000002156 33 1 0.000000110 -0.000001487 0.000001438 34 1 0.000000274 -0.000002511 0.000000893 35 1 -0.000000156 0.000002072 -0.000002452 36 1 -0.000000097 0.000001583 -0.000002927 37 1 0.000000057 0.000000725 -0.000004106 38 1 -0.000000199 0.000001520 0.000001818 39 1 -0.000000384 0.000002956 0.000000633 40 1 0.000000169 -0.000001420 -0.000000876 41 1 -0.000000418 0.000003606 0.000000516 42 1 0.000000221 -0.000003059 0.000003464 43 1 0.000000466 -0.000003856 -0.000001992 44 1 -0.000000347 0.000001191 0.000006085 45 1 0.000000401 -0.000002678 -0.000001563 46 1 -0.000000203 0.000001924 -0.000000646 47 1 0.000000186 -0.000001383 -0.000001047 48 1 -0.000000383 0.000003250 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 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 0.000000024 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 22 23 24 25 26 27 28 32 DE= -6.05D-11 DEPred=-2.00D-11 R= 3.02D+00 Trust test= 3.02D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00234 0.00330 0.00343 0.00480 Eigenvalues --- 0.00517 0.00986 0.01227 0.01357 0.01494 Eigenvalues --- 0.01785 0.01806 0.01907 0.02047 0.02062 Eigenvalues --- 0.02127 0.02143 0.02160 0.02162 0.02173 Eigenvalues --- 0.02177 0.02186 0.02202 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02455 Eigenvalues --- 0.02505 0.02621 0.02947 0.03821 0.04444 Eigenvalues --- 0.04705 0.04899 0.04998 0.05177 0.05480 Eigenvalues --- 0.05590 0.05683 0.05785 0.05893 0.06571 Eigenvalues --- 0.06737 0.07956 0.08907 0.09323 0.12358 Eigenvalues --- 0.13629 0.15049 0.15425 0.15899 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16054 0.16088 0.16296 0.16341 0.16953 Eigenvalues --- 0.17917 0.18724 0.19770 0.20762 0.21964 Eigenvalues --- 0.22479 0.22757 0.23225 0.23648 0.23950 Eigenvalues --- 0.24077 0.24465 0.24774 0.24893 0.24992 Eigenvalues --- 0.25049 0.25534 0.25770 0.26057 0.26366 Eigenvalues --- 0.27474 0.28171 0.29071 0.30094 0.31000 Eigenvalues --- 0.31821 0.32729 0.33423 0.34298 0.34443 Eigenvalues --- 0.34485 0.34528 0.34658 0.34808 0.35115 Eigenvalues --- 0.35393 0.35401 0.35449 0.35488 0.35501 Eigenvalues --- 0.35580 0.35646 0.35842 0.35940 0.36346 Eigenvalues --- 0.36764 0.41032 0.41708 0.41870 0.42426 Eigenvalues --- 0.42750 0.43134 0.44305 0.45431 0.45864 Eigenvalues --- 0.46502 0.46697 0.47006 0.47525 0.47561 Eigenvalues --- 0.47749 0.48312 0.49701 0.50592 0.51835 Eigenvalues --- 0.52928 0.53707 0.55302 0.56537 0.60806 Eigenvalues --- 0.63822 0.64668 1.25815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.68002985D-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: 0.70868 0.29132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000938 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 0.00000 -0.00000 0.00000 0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 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3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000009 0.000004 NO Predicted change in Energy=-2.806371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712738 2.562057 2 9 0 -3.569343 -1.145698 1.730547 3 9 0 -7.009923 -1.112716 -1.440155 4 8 0 -0.873815 0.292673 -1.257341 5 7 0 -2.132543 2.040588 0.733007 6 7 0 1.550750 -1.017048 0.228926 7 7 0 -1.825356 2.744004 -0.379327 8 7 0 -3.487066 3.761030 0.754697 9 7 0 8.663311 0.924588 -1.671481 10 6 0 -1.561680 -0.208911 -0.138300 11 6 0 -0.886407 -1.561312 0.255640 12 6 0 -1.439511 0.801500 1.027102 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805051 -2.512151 -0.941741 15 6 0 0.478815 -1.382260 0.865503 16 6 0 -3.969024 -0.908900 0.460819 17 6 0 -3.519364 -0.240515 -1.770140 18 6 0 2.652605 -0.967584 1.054379 19 6 0 -5.304030 -1.136669 0.169147 20 6 0 -4.850822 -0.454931 -2.114213 21 6 0 -3.124108 2.658684 1.393055 22 6 0 2.404560 -1.314518 2.360303 23 6 0 -5.722125 -0.899993 -1.132109 24 6 0 3.949581 -0.565402 0.490624 25 6 0 -2.667961 3.763302 -0.322891 26 6 0 5.112985 -0.515851 1.274670 27 6 0 4.036565 -0.219703 -0.866581 28 6 0 6.325377 -0.133927 0.724828 29 6 0 5.243996 0.163819 -1.428378 30 6 0 6.398405 0.209078 -0.633937 31 6 0 7.646688 0.603423 -1.205773 32 1 0 -1.526330 -2.011770 1.020301 33 1 0 -0.381733 1.026954 1.184755 34 1 0 -1.860912 0.400219 1.948559 35 1 0 -0.152380 -2.098523 -1.711910 36 1 0 -1.796677 -2.676639 -1.370935 37 1 0 -0.403214 -3.478152 -0.625102 38 1 0 -1.073600 1.247755 -1.313425 39 1 0 -2.815783 0.099160 -2.521707 40 1 0 -5.988855 -1.485945 0.932606 41 1 0 -5.210558 -0.283243 -3.122434 42 1 0 -3.537351 2.281104 2.318008 43 1 0 3.087669 -1.359747 3.196368 44 1 0 -2.682467 4.530199 -1.085319 45 1 0 5.078464 -0.778299 2.326740 46 1 0 3.139393 -0.256233 -1.473916 47 1 0 7.217711 -0.099750 1.340620 48 1 0 5.299181 0.429021 -2.478880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074711 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337299 8.722391 3.130954 4.813510 7 N 5.929280 4.756348 6.548235 2.772249 1.351461 8 N 7.155224 5.003502 6.401664 4.786113 2.189777 9 N 9.352503 12.864591 15.806783 9.567006 11.116541 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671459 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916587 4.080396 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840274 3.023487 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261115 9.980391 4.400902 5.661274 19 C 6.536952 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958109 3.845186 6.111473 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139859 5.872830 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642537 11.141732 5.201617 6.621342 25 C 7.071432 5.396979 6.623932 4.017141 2.090296 26 C 4.702049 8.717073 12.437501 6.550311 7.702367 27 C 4.977344 8.090264 11.097358 4.952479 6.762063 28 C 6.077177 9.997031 13.545309 7.479261 8.732983 29 C 6.294781 9.453496 12.320236 6.121558 7.912470 30 C 6.766916 10.333547 13.497421 7.299370 8.831763 31 C 8.191442 11.725219 14.758601 8.526324 10.072620 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269239 3.896044 7.443201 2.597141 2.072888 34 H 3.415783 2.314331 6.347021 3.356147 2.059651 35 H 4.385577 4.943078 6.933366 2.538684 5.199125 36 H 4.784622 3.886555 5.443214 3.111493 5.176061 37 H 3.822156 4.584080 7.064574 3.852313 5.940668 38 H 5.207322 4.606856 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865809 3.476940 6.140078 4.881741 2.131563 43 H 2.446003 6.819843 11.113943 6.185415 6.699331 44 H 8.004515 6.397770 7.120062 4.610579 3.131596 45 H 4.432607 8.676116 12.666113 7.030095 7.904728 46 H 4.910272 7.487781 10.185446 4.056358 6.159481 47 H 6.775012 10.844657 14.532184 8.507419 9.611321 48 H 7.118725 9.942320 12.448692 6.294174 8.254931 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963192 2.254247 0.000000 9 N 7.613805 10.723436 12.710760 0.000000 10 C 3.236534 2.974446 4.501665 10.401245 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589688 2.429041 3.609086 10.457749 1.547261 13 C 4.676620 3.424646 4.417047 11.843383 1.535092 14 C 3.025821 5.383726 7.030214 10.099187 2.554001 15 C 1.299097 4.887214 6.495685 8.873771 2.558903 16 C 5.525701 4.317970 4.703923 12.941572 2.577641 17 C 5.505027 3.702888 4.731617 12.238659 2.548810 18 C 1.377645 5.990287 7.755331 6.865801 4.445026 19 C 6.856083 5.240383 5.256584 14.238093 3.867873 20 C 6.840058 4.732490 5.278712 13.591574 3.844895 21 C 6.059744 2.198949 1.324540 12.302103 3.606846 22 C 2.315221 6.470654 7.940429 7.774371 4.816268 23 C 7.400055 5.387968 5.502787 14.510713 4.332961 24 C 2.454967 6.712591 8.607640 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759027 4.127519 26 C 3.746238 7.842381 9.618886 4.833165 6.829484 27 C 2.831108 6.586584 8.664860 4.833637 5.645427 28 C 4.880870 8.714132 10.557254 3.511223 7.934499 29 C 4.216773 7.598263 9.692120 3.511351 6.936890 30 C 5.074217 8.609351 10.595622 2.591960 7.986446 31 C 6.468752 9.746011 11.737734 1.163423 9.305559 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970866 2.734714 4.159713 9.485852 2.161044 34 H 4.074950 3.303581 3.919787 11.141765 2.194438 35 H 2.799479 5.293835 7.179041 9.319724 2.834255 36 H 4.064365 5.510670 6.987081 11.066640 2.768446 37 H 3.256435 6.387341 7.988726 10.133159 3.502421 38 H 3.794126 1.917404 4.051975 9.748850 1.934172 39 H 5.280011 3.544847 4.959308 11.540097 2.710778 40 H 7.586875 6.078517 5.815612 15.075739 4.730490 41 H 7.581911 5.305512 5.861631 14.001728 4.714329 42 H 6.413333 3.228129 2.153288 12.907839 4.017076 43 H 3.359356 7.332406 8.683965 7.746091 5.836169 44 H 7.100656 2.103225 2.150503 11.919341 4.961067 45 H 4.111276 8.209272 9.820648 5.633535 7.105781 46 H 2.449959 5.903243 8.063192 5.652172 4.887350 47 H 5.847371 9.634428 11.394787 3.494536 8.903753 48 H 4.845004 7.779865 9.937628 3.494976 7.277134 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458230 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439540 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585566 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688192 8.337506 6.627281 4.732190 27 C 5.224456 5.883562 7.089622 5.357445 4.124226 28 C 7.366640 7.826869 9.445990 7.699117 5.980001 29 C 6.587399 7.148796 8.359945 6.632390 5.509918 30 C 7.549444 8.033862 9.461537 7.706465 6.310485 31 C 8.923873 9.358631 10.762266 9.011571 7.720850 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951987 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408333 5.626686 43 H 4.947907 5.465534 7.199477 5.797003 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982591 45 H 6.362566 6.831458 8.593232 6.950177 4.863821 46 H 4.571833 5.323556 6.260953 4.575043 3.717458 47 H 8.306026 8.709652 10.421904 8.682947 6.876285 48 H 7.049859 7.605302 8.620268 6.948017 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828977 4.544745 4.997707 22 C 6.662968 7.301159 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810362 1.470278 9.276799 9.178479 25 C 4.912885 4.341655 7.251660 5.585757 5.076142 26 C 9.126869 9.157736 2.511187 10.493893 10.524529 27 C 8.144104 7.609791 2.482893 9.442471 8.977615 28 C 10.326905 10.156533 3.780587 11.685776 11.535624 29 C 9.465703 8.779338 3.762906 10.747288 10.136991 30 C 10.484843 9.992759 4.273870 11.806902 11.365616 31 C 11.831712 11.212112 5.702387 13.139232 12.575100 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140080 4.492506 3.633509 5.471903 5.749081 34 H 2.893320 4.121860 4.800237 4.169339 5.116343 35 H 4.550025 3.846059 4.098697 5.568036 4.993856 36 H 3.346538 3.010268 5.347815 4.128545 3.849188 37 H 4.527172 4.637219 4.296701 5.489205 5.580191 38 H 4.022759 2.899190 4.939517 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803315 7.103963 4.406804 5.371748 43 H 7.581781 8.340969 2.220627 8.923812 9.593779 44 H 5.799101 4.891737 7.954050 6.368648 5.532804 45 H 9.238817 9.539197 2.745819 10.610363 10.881974 46 H 7.395861 6.665361 2.671191 8.646745 8.018291 47 H 11.250413 11.179509 4.655670 12.619094 12.558324 48 H 9.814860 8.872279 4.630204 11.040448 10.194946 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825995 2.538496 9.812599 0.000000 25 C 2.091106 7.662523 5.632857 7.949298 0.000000 26 C 8.828443 3.025233 11.105843 1.403814 9.022554 27 C 8.041536 3.778205 9.785975 1.403238 7.817326 28 C 9.876132 4.409237 12.213819 2.425990 9.857294 29 C 9.176601 4.960038 11.021582 2.426899 8.762273 30 C 10.039299 5.218966 12.181356 2.803782 9.743112 31 C 11.268898 6.623843 13.453283 4.232318 10.823876 32 H 4.950251 4.211136 4.844957 5.688421 6.038124 33 H 3.197898 3.824635 6.131946 4.666658 3.871361 34 H 2.646680 4.615637 5.107840 6.067934 4.137771 35 H 6.411161 4.871912 5.726665 4.901806 6.528285 36 H 6.153648 5.781687 4.315396 6.398610 6.582581 37 H 7.009777 4.634388 5.932518 5.354977 7.593357 38 H 3.677002 5.670901 5.123913 5.636885 3.138650 39 H 4.687387 7.285910 3.372849 7.435451 4.275814 40 H 5.059322 8.515699 2.162761 9.990759 6.337130 41 H 5.779088 9.440019 2.145572 9.850988 5.538662 42 H 1.081144 6.945257 5.176478 8.215600 3.150730 43 H 7.614847 1.080596 9.826471 2.948716 8.471015 44 H 3.136871 8.480028 6.223239 8.510746 1.081498 45 H 8.942416 2.727346 11.341567 2.165877 9.362359 46 H 7.479820 4.044896 8.891442 2.147419 7.155898 47 H 10.703500 5.067725 13.198262 3.408812 10.743227 48 H 9.534940 5.902241 11.182542 3.410022 8.901745 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707912 5.028269 6.822353 6.262770 7.067307 34 H 7.066014 6.564263 8.294465 7.870152 8.655757 35 H 6.256883 4.668169 7.194349 5.858281 7.028501 36 H 7.707896 6.349616 8.765008 7.592271 8.719512 37 H 6.543150 5.512480 7.634140 6.767583 7.736780 38 H 6.934146 5.335437 7.797973 6.410939 7.574391 39 H 8.812269 7.056613 9.703357 8.133854 9.406222 40 H 11.149392 10.263990 12.389973 11.596245 12.600451 41 H 11.223377 9.518519 12.161477 10.600349 11.882888 42 H 9.150947 8.588355 10.278327 9.779077 10.570076 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581297 8.231330 10.303978 9.056035 10.066681 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387464 3.251306 0.000000 34 H 10.019259 2.606012 1.778809 0.000000 35 H 8.269350 3.059450 4.267537 4.749929 0.000000 36 H 9.998161 2.496627 4.717014 4.526613 1.776005 37 H 9.044189 2.473664 4.855103 4.877538 1.774104 38 H 8.744722 4.034321 2.601603 3.461029 3.493567 39 H 10.556953 4.320247 4.530261 4.581015 3.546730 40 H 13.959447 4.494253 6.149639 4.650773 6.436859 41 H 13.029526 5.807202 6.601973 6.115736 5.556076 42 H 11.845437 4.914979 3.579815 2.546502 6.846853 43 H 6.634571 5.142897 4.666870 5.398421 5.927469 44 H 11.051041 6.969050 4.766481 5.190001 7.122774 45 H 4.580784 6.844818 5.863175 7.048890 6.739095 46 H 4.596370 5.574226 4.594935 6.094859 3.779741 47 H 2.676302 8.956376 7.684094 9.112680 8.223823 48 H 2.676192 8.049181 6.786201 8.418430 6.057742 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172997 4.713254 2.411311 0.000000 40 H 4.929342 6.131454 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420082 7.187054 4.508346 5.357647 4.703176 43 H 6.815518 5.592632 6.667342 8.347187 9.355417 44 H 7.266685 8.339094 3.662639 4.659946 7.155293 45 H 8.033931 6.786116 7.429911 9.305724 11.177205 46 H 5.498523 4.863261 4.476275 6.057086 9.519898 47 H 9.759717 8.564821 8.809401 10.753052 13.285383 48 H 7.824568 7.156801 6.530003 8.121778 11.946761 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485547 7.610401 0.000000 44 H 5.806058 4.167960 9.290790 0.000000 45 H 11.653435 9.142882 2.248911 10.002717 0.000000 46 H 8.511170 8.086759 4.799164 7.546853 4.298550 47 H 13.206604 11.058712 4.699855 11.195317 2.451375 48 H 10.553487 10.223729 6.348142 9.081210 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801241479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1531 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000461 -0.000003110 -0.000002181 2 9 0.000000295 -0.000002310 -0.000000756 3 9 -0.000000131 0.000001461 -0.000000228 4 8 -0.000000220 0.000001505 0.000000614 5 7 0.000000323 -0.000001110 0.000002657 6 7 0.000000063 -0.000000208 -0.000001399 7 7 -0.000000313 0.000000377 0.000003963 8 7 -0.000000012 -0.000000853 0.000005007 9 7 -0.000000216 0.000002402 -0.000000014 10 6 0.000000018 0.000000132 0.000000096 11 6 0.000000160 -0.000000382 -0.000001674 12 6 0.000000075 -0.000001248 0.000001321 13 6 -0.000000014 0.000000439 -0.000000081 14 6 -0.000000030 0.000001094 -0.000002867 15 6 0.000000137 -0.000001136 -0.000001539 16 6 0.000000029 -0.000000780 -0.000000406 17 6 -0.000000268 0.000002012 0.000000305 18 6 0.000000134 -0.000001263 -0.000001414 19 6 0.000000102 -0.000000454 -0.000000495 20 6 -0.000000320 0.000002356 0.000000296 21 6 0.000000039 -0.000001946 0.000003874 22 6 0.000000421 -0.000002811 -0.000001842 23 6 -0.000000123 0.000001151 -0.000000270 24 6 0.000000070 -0.000000479 -0.000001114 25 6 -0.000000228 0.000000167 0.000005219 26 6 0.000000332 -0.000001342 -0.000001246 27 6 -0.000000102 0.000001227 -0.000000835 28 6 0.000000127 -0.000000589 -0.000001181 29 6 0.000000005 0.000001951 -0.000000332 30 6 0.000000046 0.000001043 -0.000000541 31 6 -0.000000574 0.000001666 -0.000000068 32 1 0.000000223 -0.000001352 -0.000002142 33 1 0.000000115 -0.000001517 0.000001433 34 1 0.000000260 -0.000002506 0.000000887 35 1 -0.000000154 0.000002081 -0.000002451 36 1 -0.000000099 0.000001589 -0.000002925 37 1 0.000000052 0.000000727 -0.000004106 38 1 -0.000000231 0.000001526 0.000001801 39 1 -0.000000365 0.000002968 0.000000654 40 1 0.000000179 -0.000001424 -0.000000863 41 1 -0.000000424 0.000003605 0.000000528 42 1 0.000000169 -0.000003080 0.000003559 43 1 0.000000492 -0.000003841 -0.000001998 44 1 -0.000000346 0.000001185 0.000006101 45 1 0.000000353 -0.000002661 -0.000001543 46 1 -0.000000235 0.000001893 -0.000000656 47 1 0.000000127 -0.000001369 -0.000001046 48 1 -0.000000406 0.000003213 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000051 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 22 23 24 25 26 27 33 DE= 1.68D-11 DEPred=-2.81D-12 R=-6.00D+00 Trust test=-6.00D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00233 0.00325 0.00355 0.00474 Eigenvalues --- 0.00528 0.00987 0.01219 0.01361 0.01493 Eigenvalues --- 0.01788 0.01808 0.01909 0.02047 0.02061 Eigenvalues --- 0.02127 0.02143 0.02160 0.02163 0.02174 Eigenvalues --- 0.02178 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02278 0.02456 Eigenvalues --- 0.02505 0.02625 0.02947 0.03814 0.04214 Eigenvalues --- 0.04661 0.04900 0.04988 0.05175 0.05484 Eigenvalues --- 0.05589 0.05682 0.05748 0.05894 0.06530 Eigenvalues --- 0.06731 0.07957 0.08905 0.09320 0.12350 Eigenvalues --- 0.13421 0.15052 0.15354 0.15897 0.15996 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16054 0.16087 0.16283 0.16335 0.16938 Eigenvalues --- 0.17905 0.18705 0.19802 0.20657 0.21959 Eigenvalues --- 0.22475 0.22752 0.23231 0.23682 0.23947 Eigenvalues --- 0.24080 0.24466 0.24754 0.24891 0.24994 Eigenvalues --- 0.25049 0.25508 0.25793 0.26061 0.26368 Eigenvalues --- 0.27466 0.28206 0.29071 0.30143 0.30927 Eigenvalues --- 0.31833 0.32730 0.33419 0.34292 0.34442 Eigenvalues --- 0.34486 0.34527 0.34672 0.34809 0.35122 Eigenvalues --- 0.35390 0.35400 0.35450 0.35487 0.35503 Eigenvalues --- 0.35580 0.35646 0.35839 0.35934 0.36343 Eigenvalues --- 0.36801 0.41034 0.41632 0.41854 0.42430 Eigenvalues --- 0.42756 0.43160 0.44280 0.45402 0.45820 Eigenvalues --- 0.46502 0.46689 0.47046 0.47524 0.47567 Eigenvalues --- 0.47751 0.48309 0.49687 0.50640 0.51828 Eigenvalues --- 0.52942 0.53682 0.55314 0.56523 0.60717 Eigenvalues --- 0.63741 0.64748 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.30806836D-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: 0.27756 0.72244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 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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=-5.446597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712735 2.562058 2 9 0 -3.569345 -1.145702 1.730545 3 9 0 -7.009921 -1.112716 -1.440162 4 8 0 -0.873814 0.292676 -1.257337 5 7 0 -2.132546 2.040588 0.733012 6 7 0 1.550750 -1.017047 0.228926 7 7 0 -1.825357 2.744006 -0.379320 8 7 0 -3.487070 3.761028 0.754702 9 7 0 8.663312 0.924581 -1.671485 10 6 0 -1.561680 -0.208910 -0.138297 11 6 0 -0.886406 -1.561311 0.255641 12 6 0 -1.439514 0.801500 1.027106 13 6 0 -3.038333 -0.457158 -0.476491 14 6 0 -0.805050 -2.512149 -0.941741 15 6 0 0.478815 -1.382259 0.865503 16 6 0 -3.969025 -0.908901 0.460817 17 6 0 -3.519363 -0.240512 -1.770140 18 6 0 2.652605 -0.967582 1.054379 19 6 0 -5.304030 -1.136671 0.169143 20 6 0 -4.850820 -0.454928 -2.114216 21 6 0 -3.124113 2.658682 1.393059 22 6 0 2.404561 -1.314515 2.360303 23 6 0 -5.722123 -0.899993 -1.132113 24 6 0 3.949582 -0.565402 0.490623 25 6 0 -2.667962 3.763303 -0.322885 26 6 0 5.112984 -0.515841 1.274671 27 6 0 4.036567 -0.219715 -0.866585 28 6 0 6.325376 -0.133919 0.724828 29 6 0 5.243999 0.163805 -1.428383 30 6 0 6.398406 0.209074 -0.633940 31 6 0 7.646689 0.603418 -1.205777 32 1 0 -1.526329 -2.011770 1.020301 33 1 0 -0.381736 1.026954 1.184761 34 1 0 -1.860916 0.400217 1.948562 35 1 0 -0.152380 -2.098519 -1.711910 36 1 0 -1.796677 -2.676637 -1.370935 37 1 0 -0.403213 -3.478150 -0.625103 38 1 0 -1.073599 1.247759 -1.313420 39 1 0 -2.815781 0.099165 -2.521706 40 1 0 -5.988856 -1.485949 0.932600 41 1 0 -5.210555 -0.283238 -3.122437 42 1 0 -3.537358 2.281100 2.318009 43 1 0 3.087670 -1.359744 3.196367 44 1 0 -2.682466 4.530202 -1.085311 45 1 0 5.078461 -0.778278 2.326743 46 1 0 3.139396 -0.256252 -1.473922 47 1 0 7.217708 -0.099733 1.340621 48 1 0 5.299185 0.428998 -2.478887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074709 3.634819 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130953 4.813512 7 N 5.929277 4.756349 6.548236 2.772249 1.351460 8 N 7.155222 5.003503 6.401663 4.786112 2.189777 9 N 9.352502 12.864595 15.806781 9.567006 11.116548 10 C 3.860816 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671458 2.970287 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080394 6.380224 2.823362 5.029359 15 C 1.749877 4.146307 7.840275 3.023485 4.307277 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261118 9.980391 4.400900 5.661275 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660828 21 C 5.958109 3.845188 6.111472 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139856 5.872829 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141731 5.201616 6.621345 25 C 7.071430 5.396981 6.623933 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550307 7.702365 27 C 4.977345 8.090268 11.097357 4.952482 6.762073 28 C 6.077177 9.997033 13.545308 7.479258 8.732983 29 C 6.294781 9.453500 12.320235 6.121560 7.912480 30 C 6.766916 10.333550 13.497420 7.299369 8.831768 31 C 8.191442 11.725222 14.758600 8.526324 10.072626 32 H 2.767058 2.329900 6.077167 3.305130 4.107510 33 H 3.269235 3.896045 7.443201 2.597142 2.072888 34 H 3.415783 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943076 6.933363 2.538685 5.199125 36 H 4.784622 3.886552 5.443212 3.111495 5.176061 37 H 3.822158 4.584079 7.064573 3.852313 5.940668 38 H 5.207319 4.606856 6.389666 0.977365 2.436766 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938581 2.570314 2.609957 5.841488 5.229477 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865810 3.476940 6.140076 4.881741 2.131563 43 H 2.446002 6.819846 11.113945 6.185413 6.699331 44 H 8.004512 6.397772 7.120064 4.610579 3.131596 45 H 4.432607 8.676117 12.666112 7.030089 7.904720 46 H 4.910273 7.487786 10.185446 4.056364 6.159497 47 H 6.775012 10.844658 14.532182 8.507415 9.611317 48 H 7.118725 9.942325 12.448692 6.294179 8.254947 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963194 2.254247 0.000000 9 N 7.613805 10.723441 12.710767 0.000000 10 C 3.236535 2.974447 4.501665 10.401247 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589691 2.429041 3.609086 10.457755 1.547261 13 C 4.676620 3.424647 4.417047 11.843383 1.535092 14 C 3.025820 5.383726 7.030214 10.099185 2.554001 15 C 1.299097 4.887213 6.495685 8.873771 2.558902 16 C 5.525702 4.317971 4.703923 12.941573 2.577641 17 C 5.505026 3.702888 4.731616 12.238658 2.548810 18 C 1.377645 5.990286 7.755332 6.865801 4.445026 19 C 6.856084 5.240385 5.256585 14.238094 3.867873 20 C 6.840057 4.732491 5.278711 13.591572 3.844895 21 C 6.059747 2.198949 1.324540 12.302111 3.606845 22 C 2.315221 6.470651 7.940429 7.774371 4.816267 23 C 7.400055 5.387970 5.502786 14.510712 4.332961 24 C 2.454967 6.712592 8.607643 5.395741 5.558474 25 C 6.399514 1.323683 1.353564 11.759033 4.127519 26 C 3.746239 7.842376 9.618883 4.833165 6.829482 27 C 2.831108 6.586594 8.664872 4.833637 5.645431 28 C 4.880870 8.714128 10.557253 3.511223 7.934498 29 C 4.216773 7.598273 9.692132 3.511351 6.936894 30 C 5.074217 8.609354 10.595628 2.591959 7.986447 31 C 6.468752 9.746014 11.737741 1.163423 9.305560 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970869 2.734713 4.159713 9.485859 2.161044 34 H 4.074954 3.303581 3.919788 11.141772 2.194438 35 H 2.799478 5.293836 7.179041 9.319721 2.834255 36 H 4.064364 5.510671 6.987080 11.066638 2.768446 37 H 3.256434 6.387341 7.988726 10.133155 3.502421 38 H 3.794125 1.917404 4.051974 9.748851 1.934172 39 H 5.280009 3.544847 4.959306 11.540094 2.710778 40 H 7.586876 6.078518 5.815613 15.075741 4.730490 41 H 7.581909 5.305513 5.861629 14.001724 4.714329 42 H 6.413337 3.228129 2.153288 12.907849 4.017076 43 H 3.359356 7.332403 8.683965 7.746091 5.836168 44 H 7.100656 2.103225 2.150503 11.919346 4.961067 45 H 4.111276 8.209261 9.820638 5.633535 7.105777 46 H 2.449959 5.903260 8.063211 5.652172 4.887356 47 H 5.847371 9.634421 11.394782 3.494535 8.903750 48 H 4.845004 7.779880 9.937646 3.494975 7.277139 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439541 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585569 7.055351 5.333668 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688191 8.337505 6.627282 4.732190 27 C 5.224456 5.883571 7.089624 5.357440 4.124226 28 C 7.366640 7.826870 9.445989 7.699118 5.980001 29 C 6.587399 7.148805 8.359947 6.632386 5.509918 30 C 7.549444 8.033867 9.461538 7.706463 6.310485 31 C 8.923873 9.358637 10.762266 9.011569 7.720850 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134418 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034233 42 H 5.103433 2.873430 3.944150 6.408332 5.626688 43 H 4.947907 5.465534 7.199477 5.797004 3.498508 44 H 6.490802 4.462114 5.036970 7.289720 6.982590 45 H 6.362566 6.831453 8.593229 6.950180 4.863821 46 H 4.571833 5.323570 6.260957 4.575035 3.717458 47 H 8.306026 8.709650 10.421902 8.682948 6.876285 48 H 7.049859 7.605314 8.620271 6.948011 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782935 4.308987 6.828980 4.544745 4.997705 22 C 6.662969 7.301158 1.373800 8.015933 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810360 1.470278 9.276800 9.178478 25 C 4.912886 4.341655 7.251660 5.585758 5.076142 26 C 9.126869 9.157734 2.511187 10.493893 10.524526 27 C 8.144107 7.609791 2.482893 9.442473 8.977614 28 C 10.326906 10.156530 3.780588 11.685776 11.535622 29 C 9.465705 8.779338 3.762906 10.747289 10.136990 30 C 10.484845 9.992757 4.273870 11.806903 11.365614 31 C 11.831714 11.212111 5.702387 13.139232 12.575098 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121859 4.800240 4.169339 5.116343 35 H 4.550023 3.846057 4.098697 5.568034 4.993854 36 H 3.346535 3.010269 5.347815 4.128542 3.849188 37 H 4.527170 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716397 4.803313 7.103967 4.406803 5.371746 43 H 7.581783 8.340968 2.220627 8.923815 9.593779 44 H 5.799103 4.891737 7.954049 6.368649 5.532804 45 H 9.238817 9.539193 2.745819 10.610362 10.881971 46 H 7.395865 6.665363 2.671191 8.646748 8.018292 47 H 11.250413 11.179505 4.655670 12.619093 12.558321 48 H 9.814864 8.872280 4.630204 11.040450 10.194945 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825999 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632858 7.949300 0.000000 26 C 8.828441 3.025233 11.105842 1.403814 9.022548 27 C 8.041548 3.778205 9.785976 1.403238 7.817337 28 C 9.876132 4.409237 12.213817 2.425990 9.857290 29 C 9.176613 4.960038 11.021582 2.426899 8.762285 30 C 10.039306 5.218966 12.181356 2.803782 9.743116 31 C 11.268906 6.623843 13.453282 4.232318 10.823881 32 H 4.950251 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824634 6.131946 4.666662 3.871360 34 H 2.646680 4.615639 5.107840 6.067939 4.137771 35 H 6.411161 4.871912 5.726663 4.901804 6.528285 36 H 6.153647 5.781687 4.315394 6.398609 6.582581 37 H 7.009777 4.634389 5.932517 5.354976 7.593357 38 H 3.677001 5.670898 5.123913 5.636884 3.138649 39 H 4.687385 7.285909 3.372849 7.435449 4.275813 40 H 5.059322 8.515701 2.162761 9.990760 6.337131 41 H 5.779086 9.440019 2.145572 9.850985 5.538662 42 H 1.081144 6.945260 5.176476 8.215606 3.150730 43 H 7.614848 1.080596 9.826473 2.948716 8.471012 44 H 3.136871 8.480025 6.223241 8.510746 1.081498 45 H 8.942409 2.727346 11.341566 2.165877 9.362348 46 H 7.479838 4.044896 8.891443 2.147419 7.155916 47 H 10.703498 5.067725 13.198260 3.408811 10.743220 48 H 9.534957 5.902241 11.182542 3.410022 8.901762 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707911 5.028281 6.822354 6.262782 7.067314 34 H 7.066015 6.564272 8.294468 7.870162 8.655763 35 H 6.256884 4.668164 7.194350 5.858276 7.028499 36 H 7.707897 6.349612 8.765009 7.592267 8.719511 37 H 6.543152 5.512473 7.634140 6.767576 7.736777 38 H 6.934141 5.335442 7.797969 6.410944 7.574392 39 H 8.812265 7.056613 9.703353 8.133854 9.406220 40 H 11.149393 10.263992 12.389974 11.596247 12.600452 41 H 11.223374 9.518517 12.161473 10.600347 11.882885 42 H 9.150948 8.588368 10.278330 9.779091 10.570085 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581290 8.231340 10.303972 9.056046 10.066683 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387471 3.251305 0.000000 34 H 10.019266 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267539 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044186 2.473664 4.855103 4.877538 1.774104 38 H 8.744723 4.034321 2.601603 3.461029 3.493567 39 H 10.556951 4.320248 4.530260 4.581015 3.546729 40 H 13.959448 4.494255 6.149639 4.650773 6.436857 41 H 13.029522 5.807204 6.601973 6.115736 5.556074 42 H 11.845446 4.914979 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666869 5.398424 5.927469 44 H 11.051045 6.969050 4.766480 5.190001 7.122774 45 H 4.580783 6.844819 5.863168 7.048887 6.739098 46 H 4.596370 5.574225 4.594953 6.094872 3.779732 47 H 2.676302 8.956376 7.684092 9.112681 8.223825 48 H 2.676192 8.049181 6.786217 8.418443 6.057735 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411311 0.000000 40 H 4.929338 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187053 4.508346 5.357645 4.703176 43 H 6.815519 5.592633 6.667339 8.347186 9.355420 44 H 7.266686 8.339094 3.662639 4.659945 7.155296 45 H 8.033934 6.786122 7.429902 9.305719 11.177206 46 H 5.498517 4.863250 4.476286 6.057087 9.519900 47 H 9.759719 8.564824 8.809395 10.753047 13.285383 48 H 7.824562 7.156791 6.530012 8.121779 11.946763 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610404 0.000000 44 H 5.806059 4.167960 9.290786 0.000000 45 H 11.653431 9.142877 2.248910 10.002703 0.000000 46 H 8.511170 8.086776 4.799164 7.546870 4.298550 47 H 13.206600 11.058711 4.699855 11.195307 2.451375 48 H 10.553486 10.223746 6.348142 9.081227 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800374661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2719 1502. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000424 -0.000003131 -0.000002138 2 9 0.000000292 -0.000002293 -0.000000814 3 9 -0.000000171 0.000001455 -0.000000245 4 8 -0.000000200 0.000001483 0.000000600 5 7 -0.000000174 -0.000000915 0.000003078 6 7 0.000000151 -0.000000228 -0.000001388 7 7 -0.000000067 0.000000363 0.000003630 8 7 -0.000000018 -0.000001269 0.000005400 9 7 -0.000000308 0.000002376 0.000000026 10 6 -0.000000025 0.000000065 0.000000075 11 6 0.000000105 -0.000000382 -0.000001719 12 6 0.000000131 -0.000001388 0.000001299 13 6 -0.000000059 0.000000444 -0.000000031 14 6 -0.000000033 0.000001108 -0.000002870 15 6 0.000000125 -0.000001117 -0.000001523 16 6 0.000000082 -0.000000764 -0.000000410 17 6 -0.000000191 0.000002008 0.000000371 18 6 0.000000187 -0.000001200 -0.000001515 19 6 0.000000128 -0.000000450 -0.000000486 20 6 -0.000000323 0.000002371 0.000000238 21 6 0.000000053 -0.000001859 0.000003866 22 6 0.000000416 -0.000002826 -0.000001845 23 6 -0.000000137 0.000001133 -0.000000187 24 6 0.000000112 -0.000000454 -0.000001153 25 6 -0.000000186 0.000000304 0.000005061 26 6 0.000000097 -0.000001407 -0.000001251 27 6 -0.000000100 0.000001204 -0.000000701 28 6 0.000000097 -0.000000685 -0.000000844 29 6 -0.000000322 0.000001932 -0.000000462 30 6 -0.000000165 0.000001015 -0.000000578 31 6 -0.000000016 0.000001834 -0.000000306 32 1 0.000000232 -0.000001346 -0.000002139 33 1 0.000000144 -0.000001493 0.000001435 34 1 0.000000265 -0.000002488 0.000000861 35 1 -0.000000165 0.000002071 -0.000002435 36 1 -0.000000079 0.000001589 -0.000002914 37 1 0.000000052 0.000000729 -0.000004105 38 1 -0.000000239 0.000001555 0.000001806 39 1 -0.000000366 0.000002966 0.000000634 40 1 0.000000182 -0.000001420 -0.000000868 41 1 -0.000000435 0.000003607 0.000000503 42 1 0.000000279 -0.000002990 0.000003342 43 1 0.000000502 -0.000003843 -0.000001987 44 1 -0.000000340 0.000001214 0.000006055 45 1 0.000000386 -0.000002675 -0.000001578 46 1 -0.000000192 0.000001922 -0.000000641 47 1 0.000000233 -0.000001377 -0.000001028 48 1 -0.000000365 0.000003251 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001645 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 0.000000027 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 22 23 24 25 26 27 34 DE= -2.64D-11 DEPred=-5.45D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00234 0.00330 0.00367 0.00482 Eigenvalues --- 0.00532 0.00986 0.01220 0.01361 0.01494 Eigenvalues --- 0.01786 0.01809 0.01909 0.02046 0.02062 Eigenvalues --- 0.02127 0.02143 0.02160 0.02164 0.02174 Eigenvalues --- 0.02178 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02278 0.02458 Eigenvalues --- 0.02505 0.02629 0.02956 0.03818 0.04214 Eigenvalues --- 0.04663 0.04900 0.04987 0.05200 0.05488 Eigenvalues --- 0.05590 0.05681 0.05749 0.05900 0.06536 Eigenvalues --- 0.06742 0.07965 0.08911 0.09318 0.12377 Eigenvalues --- 0.13361 0.15066 0.15294 0.15893 0.15997 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16056 0.16088 0.16288 0.16342 0.16950 Eigenvalues --- 0.17912 0.18733 0.19852 0.20589 0.21950 Eigenvalues --- 0.22476 0.22745 0.23210 0.23688 0.23930 Eigenvalues --- 0.24092 0.24465 0.24755 0.24883 0.24993 Eigenvalues --- 0.25049 0.25488 0.25807 0.26079 0.26379 Eigenvalues --- 0.27471 0.28230 0.29058 0.30112 0.30906 Eigenvalues --- 0.31826 0.32738 0.33430 0.34323 0.34442 Eigenvalues --- 0.34486 0.34531 0.34679 0.34809 0.35138 Eigenvalues --- 0.35386 0.35400 0.35451 0.35488 0.35505 Eigenvalues --- 0.35582 0.35647 0.35829 0.35928 0.36344 Eigenvalues --- 0.36856 0.40985 0.41680 0.41841 0.42427 Eigenvalues --- 0.42757 0.43167 0.44314 0.45369 0.45800 Eigenvalues --- 0.46501 0.46687 0.47041 0.47524 0.47569 Eigenvalues --- 0.47748 0.48330 0.49705 0.50538 0.51826 Eigenvalues --- 0.52960 0.53678 0.55322 0.56538 0.60708 Eigenvalues --- 0.63640 0.64866 1.25743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.42788535D-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: 0.91850 0.08150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000173 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 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0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.559297D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712734 2.562057 2 9 0 -3.569344 -1.145700 1.730545 3 9 0 -7.009922 -1.112716 -1.440158 4 8 0 -0.873815 0.292676 -1.257339 5 7 0 -2.132546 2.040588 0.733011 6 7 0 1.550750 -1.017047 0.228925 7 7 0 -1.825359 2.744006 -0.379322 8 7 0 -3.487071 3.761027 0.754703 9 7 0 8.663314 0.924580 -1.671483 10 6 0 -1.561680 -0.208910 -0.138299 11 6 0 -0.886406 -1.561311 0.255639 12 6 0 -1.439512 0.801500 1.027104 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805050 -2.512149 -0.941743 15 6 0 0.478815 -1.382259 0.865502 16 6 0 -3.969024 -0.908900 0.460818 17 6 0 -3.519364 -0.240512 -1.770140 18 6 0 2.652605 -0.967582 1.054379 19 6 0 -5.304029 -1.136670 0.169145 20 6 0 -4.850821 -0.454929 -2.114215 21 6 0 -3.124112 2.658681 1.393059 22 6 0 2.404560 -1.314514 2.360303 23 6 0 -5.722124 -0.899993 -1.132111 24 6 0 3.949582 -0.565402 0.490623 25 6 0 -2.667964 3.763303 -0.322885 26 6 0 5.112984 -0.515841 1.274672 27 6 0 4.036568 -0.219714 -0.866584 28 6 0 6.325376 -0.133920 0.724830 29 6 0 5.244000 0.163806 -1.428382 30 6 0 6.398406 0.209074 -0.633939 31 6 0 7.646690 0.603417 -1.205775 32 1 0 -1.526329 -2.011770 1.020299 33 1 0 -0.381735 1.026955 1.184758 34 1 0 -1.860913 0.400217 1.948561 35 1 0 -0.152379 -2.098519 -1.711911 36 1 0 -1.796676 -2.676636 -1.370937 37 1 0 -0.403213 -3.478149 -0.625105 38 1 0 -1.073600 1.247759 -1.313422 39 1 0 -2.815782 0.099164 -2.521707 40 1 0 -5.988855 -1.485948 0.932603 41 1 0 -5.210557 -0.283240 -3.122436 42 1 0 -3.537355 2.281099 2.318011 43 1 0 3.087669 -1.359743 3.196367 44 1 0 -2.682471 4.530201 -1.085311 45 1 0 5.078460 -0.778279 2.326743 46 1 0 3.139397 -0.256251 -1.473922 47 1 0 7.217708 -0.099734 1.340623 48 1 0 5.299186 0.428998 -2.478886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074708 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337300 8.722391 3.130954 4.813513 7 N 5.929277 4.756347 6.548235 2.772249 1.351461 8 N 7.155220 5.003500 6.401662 4.786113 2.189776 9 N 9.352503 12.864594 15.806784 9.567008 11.116549 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671456 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958106 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139858 5.872829 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642538 11.141732 5.201618 6.621345 25 C 7.071429 5.396978 6.623931 4.017141 2.090296 26 C 4.702049 8.717072 12.437500 6.550308 7.702365 27 C 4.977345 8.090267 11.097359 4.952484 6.762073 28 C 6.077177 9.997032 13.545309 7.479260 8.732983 29 C 6.294781 9.453499 12.320237 6.121562 7.912481 30 C 6.766916 10.333549 13.497422 7.299371 8.831769 31 C 8.191442 11.725221 14.758602 8.526326 10.072627 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269235 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314331 6.347022 3.356147 2.059651 35 H 4.385578 4.943078 6.933365 2.538685 5.199126 36 H 4.784623 3.886555 5.443213 3.111494 5.176061 37 H 3.822159 4.584080 7.064573 3.852313 5.940668 38 H 5.207320 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865806 3.476937 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185414 6.699329 44 H 8.004512 6.397769 7.120061 4.610580 3.131596 45 H 4.432606 8.676114 12.666112 7.030091 7.904720 46 H 4.910273 7.487786 10.185448 4.056366 6.159497 47 H 6.775012 10.844656 14.532183 8.507417 9.611317 48 H 7.118725 9.942324 12.448694 6.294181 8.254947 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613806 10.723444 12.710770 0.000000 10 C 3.236535 2.974447 4.501665 10.401248 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589690 2.429041 3.609086 10.457754 1.547261 13 C 4.676620 3.424646 4.417046 11.843385 1.535092 14 C 3.025820 5.383727 7.030214 10.099185 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703921 12.941574 2.577641 17 C 5.505027 3.702888 4.731616 12.238660 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445026 19 C 6.856084 5.240383 5.256582 14.238095 3.867873 20 C 6.840058 4.732490 5.278711 13.591575 3.844895 21 C 6.059746 2.198949 1.324540 12.302112 3.606845 22 C 2.315221 6.470652 7.940427 7.774371 4.816267 23 C 7.400055 5.387968 5.502785 14.510714 4.332961 24 C 2.454967 6.712594 8.607643 5.395741 5.558474 25 C 6.399515 1.323683 1.353564 11.759037 4.127519 26 C 3.746238 7.842378 9.618883 4.833165 6.829482 27 C 2.831108 6.586596 8.664873 4.833638 5.645431 28 C 4.880870 8.714131 10.557254 3.511223 7.934498 29 C 4.216773 7.598275 9.692134 3.511351 6.936894 30 C 5.074217 8.609357 10.595629 2.591960 7.986447 31 C 6.468752 9.746018 11.737743 1.163423 9.305561 32 H 3.329289 4.966464 6.102478 10.940597 2.143339 33 H 2.970868 2.734714 4.159713 9.485858 2.161044 34 H 4.074951 3.303581 3.919787 11.141769 2.194438 35 H 2.799478 5.293836 7.179041 9.319721 2.834256 36 H 4.064364 5.510670 6.987080 11.066638 2.768446 37 H 3.256434 6.387341 7.988725 10.133155 3.502421 38 H 3.794127 1.917405 4.051975 9.748854 1.934172 39 H 5.280010 3.544847 4.959308 11.540097 2.710778 40 H 7.586875 6.078516 5.815610 15.075741 4.730490 41 H 7.581910 5.305512 5.861630 14.001728 4.714329 42 H 6.413335 3.228129 2.153288 12.907848 4.017076 43 H 3.359356 7.332404 8.683963 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919351 4.961067 45 H 4.111276 8.209263 9.820638 5.633535 7.105777 46 H 2.449959 5.903261 8.063211 5.652172 4.887357 47 H 5.847371 9.634424 11.394783 3.494536 8.903751 48 H 4.845004 7.779883 9.937647 3.494976 7.277140 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074185 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585568 7.055352 5.333669 3.585249 25 C 5.644480 3.479057 4.239465 6.575312 6.147462 26 C 6.174473 6.688190 8.337505 6.627282 4.732190 27 C 5.224456 5.883570 7.089625 5.357440 4.124226 28 C 7.366640 7.826869 9.445989 7.699118 5.980001 29 C 6.587399 7.148804 8.359948 6.632386 5.509918 30 C 7.549444 8.033866 9.461539 7.706463 6.310485 31 C 8.923873 9.358636 10.762268 9.011569 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626686 43 H 4.947907 5.465533 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831452 8.593229 6.950180 4.863821 46 H 4.571833 5.323569 6.260957 4.575036 3.717458 47 H 8.306026 8.709649 10.421902 8.682948 6.876285 48 H 7.049859 7.605313 8.620272 6.948011 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828979 4.544744 4.997706 22 C 6.662968 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178479 25 C 4.912884 4.341655 7.251661 5.585756 5.076141 26 C 9.126868 9.157735 2.511187 10.493893 10.524527 27 C 8.144107 7.609793 2.482893 9.442473 8.977616 28 C 10.326905 10.156532 3.780587 11.685776 11.535623 29 C 9.465705 8.779340 3.762906 10.747290 10.136992 30 C 10.484845 9.992760 4.273870 11.806903 11.365617 31 C 11.831714 11.212113 5.702387 13.139233 12.575101 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803314 7.103964 4.406802 5.371747 43 H 7.581781 8.340968 2.220627 8.923813 9.593779 44 H 5.799100 4.891737 7.954051 6.368647 5.532803 45 H 9.238815 9.539194 2.745819 10.610361 10.881971 46 H 7.395865 6.665365 2.671191 8.646748 8.018294 47 H 11.250413 11.179507 4.655670 12.619093 12.558323 48 H 9.814864 8.872282 4.630204 11.040452 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.825998 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632856 7.949302 0.000000 26 C 8.828440 3.025232 11.105842 1.403814 9.022551 27 C 8.041548 3.778205 9.785977 1.403238 7.817339 28 C 9.876132 4.409237 12.213818 2.425990 9.857293 29 C 9.176613 4.960038 11.021584 2.426899 8.762287 30 C 10.039306 5.218966 12.181357 2.803782 9.743120 31 C 11.268906 6.623843 13.453284 4.232318 10.823885 32 H 4.950250 4.211136 4.844957 5.688421 6.038124 33 H 3.197898 3.824634 6.131946 4.666661 3.871360 34 H 2.646680 4.615636 5.107841 6.067936 4.137770 35 H 6.411161 4.871912 5.726665 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398609 6.582581 37 H 7.009777 4.634389 5.932517 5.354976 7.593357 38 H 3.677002 5.670899 5.123913 5.636886 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275814 40 H 5.059320 8.515699 2.162761 9.990760 6.337128 41 H 5.779087 9.440019 2.145572 9.850987 5.538661 42 H 1.081144 6.945256 5.176476 8.215603 3.150730 43 H 7.614846 1.080596 9.826471 2.948716 8.471013 44 H 3.136871 8.480026 6.223238 8.510750 1.081498 45 H 8.942408 2.727346 11.341565 2.165877 9.362350 46 H 7.479837 4.044896 8.891445 2.147419 7.155917 47 H 10.703497 5.067724 13.198260 3.408812 10.743223 48 H 9.534957 5.902241 11.182544 3.410022 8.901765 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078546 7.521072 8.394646 33 H 5.707910 5.028279 6.822353 6.262780 7.067312 34 H 7.066012 6.564270 8.294465 7.870159 8.655761 35 H 6.256884 4.668164 7.194349 5.858276 7.028499 36 H 7.707897 6.349612 8.765008 7.592267 8.719511 37 H 6.543152 5.512473 7.634140 6.767577 7.736777 38 H 6.934143 5.335444 7.797971 6.410947 7.574394 39 H 8.812267 7.056615 9.703355 8.133856 9.406222 40 H 11.149392 10.263992 12.389973 11.596248 12.600452 41 H 11.223375 9.518520 12.161476 10.600350 11.882887 42 H 9.150945 8.588366 10.278327 9.779089 10.570083 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581293 8.231344 10.303977 9.056050 10.066688 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387469 3.251306 0.000000 34 H 10.019264 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044186 2.473664 4.855103 4.877538 1.774104 38 H 8.744726 4.034321 2.601602 3.461029 3.493567 39 H 10.556954 4.320247 4.530260 4.581015 3.546730 40 H 13.959449 4.494254 6.149639 4.650774 6.436859 41 H 13.029526 5.807203 6.601973 6.115737 5.556076 42 H 11.845445 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666869 5.398420 5.927470 44 H 11.051050 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863167 7.048885 6.739098 46 H 4.596370 5.574225 4.594950 6.094870 3.779733 47 H 2.676302 8.956376 7.684091 9.112678 8.223824 48 H 2.676193 8.049181 6.786214 8.418440 6.057735 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172997 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420081 7.187052 4.508347 5.357646 4.703174 43 H 6.815519 5.592633 6.667341 8.347186 9.355418 44 H 7.266685 8.339094 3.662640 4.659946 7.155292 45 H 8.033934 6.786121 7.429905 9.305721 11.177204 46 H 5.498517 4.863250 4.476288 6.057090 9.519901 47 H 9.759718 8.564824 8.809398 10.753050 13.285382 48 H 7.824563 7.156791 6.530014 8.121782 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806058 4.167960 9.290787 0.000000 45 H 11.653432 9.142874 2.248910 10.002706 0.000000 46 H 8.511173 8.086775 4.799164 7.546873 4.298550 47 H 13.206602 11.058709 4.699855 11.195312 2.451375 48 H 10.553489 10.223745 6.348142 9.081232 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800793003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2255 2141. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2911 1150. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000467 -0.000003152 -0.000002106 2 9 0.000000278 -0.000002327 -0.000000755 3 9 -0.000000148 0.000001461 -0.000000267 4 8 -0.000000191 0.000001494 0.000000619 5 7 0.000000049 -0.000001056 0.000002878 6 7 0.000000062 -0.000000223 -0.000001371 7 7 -0.000000161 0.000000374 0.000003866 8 7 -0.000000092 -0.000001027 0.000005198 9 7 -0.000000320 0.000002411 0.000000000 10 6 -0.000000022 0.000000094 0.000000090 11 6 0.000000103 -0.000000375 -0.000001689 12 6 0.000000086 -0.000001355 0.000001325 13 6 -0.000000036 0.000000435 -0.000000023 14 6 -0.000000036 0.000001102 -0.000002856 15 6 0.000000157 -0.000001072 -0.000001629 16 6 0.000000100 -0.000000755 -0.000000458 17 6 -0.000000249 0.000002025 0.000000332 18 6 0.000000184 -0.000001221 -0.000001434 19 6 0.000000058 -0.000000469 -0.000000539 20 6 -0.000000283 0.000002384 0.000000262 21 6 0.000000078 -0.000001901 0.000003792 22 6 0.000000402 -0.000002838 -0.000001857 23 6 -0.000000125 0.000001127 -0.000000164 24 6 0.000000098 -0.000000474 -0.000001135 25 6 -0.000000135 0.000000260 0.000005116 26 6 0.000000208 -0.000001374 -0.000001259 27 6 -0.000000117 0.000001197 -0.000000729 28 6 0.000000108 -0.000000646 -0.000000962 29 6 -0.000000206 0.000001943 -0.000000441 30 6 -0.000000125 0.000001006 -0.000000510 31 6 -0.000000135 0.000001766 -0.000000241 32 1 0.000000231 -0.000001344 -0.000002139 33 1 0.000000127 -0.000001502 0.000001444 34 1 0.000000258 -0.000002500 0.000000868 35 1 -0.000000161 0.000002075 -0.000002450 36 1 -0.000000088 0.000001586 -0.000002919 37 1 0.000000057 0.000000727 -0.000004109 38 1 -0.000000223 0.000001543 0.000001811 39 1 -0.000000370 0.000002971 0.000000649 40 1 0.000000191 -0.000001428 -0.000000863 41 1 -0.000000431 0.000003610 0.000000514 42 1 0.000000204 -0.000003040 0.000003447 43 1 0.000000504 -0.000003840 -0.000002003 44 1 -0.000000337 0.000001211 0.000006085 45 1 0.000000372 -0.000002669 -0.000001565 46 1 -0.000000209 0.000001910 -0.000000652 47 1 0.000000191 -0.000001367 -0.000001048 48 1 -0.000000372 0.000003241 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000061 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 22 23 24 25 26 27 28 35 Trust test= 0.00D+00 RLast= 5.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00230 0.00337 0.00342 0.00416 Eigenvalues --- 0.00551 0.00984 0.01232 0.01365 0.01492 Eigenvalues --- 0.01789 0.01807 0.01913 0.02046 0.02062 Eigenvalues --- 0.02127 0.02143 0.02160 0.02164 0.02174 Eigenvalues --- 0.02178 0.02187 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02457 Eigenvalues --- 0.02505 0.02669 0.02940 0.03806 0.04585 Eigenvalues --- 0.04726 0.04922 0.05029 0.05280 0.05490 Eigenvalues --- 0.05592 0.05682 0.05855 0.05897 0.06693 Eigenvalues --- 0.06765 0.07959 0.08913 0.09320 0.12327 Eigenvalues --- 0.13854 0.15140 0.15232 0.15898 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16009 Eigenvalues --- 0.16055 0.16090 0.16302 0.16336 0.17023 Eigenvalues --- 0.17910 0.18720 0.19892 0.20737 0.21941 Eigenvalues --- 0.22477 0.22744 0.23227 0.23695 0.23928 Eigenvalues --- 0.24113 0.24572 0.24743 0.24950 0.24992 Eigenvalues --- 0.25129 0.25550 0.25809 0.26207 0.26343 Eigenvalues --- 0.27521 0.28256 0.29097 0.30405 0.30891 Eigenvalues --- 0.31833 0.32759 0.33611 0.34363 0.34442 Eigenvalues --- 0.34490 0.34534 0.34682 0.34816 0.35132 Eigenvalues --- 0.35386 0.35400 0.35455 0.35488 0.35505 Eigenvalues --- 0.35582 0.35648 0.35843 0.35924 0.36327 Eigenvalues --- 0.36952 0.40980 0.41637 0.41778 0.42435 Eigenvalues --- 0.42768 0.43206 0.44363 0.45427 0.45785 Eigenvalues --- 0.46497 0.46695 0.47078 0.47526 0.47561 Eigenvalues --- 0.47744 0.48340 0.49711 0.50456 0.51846 Eigenvalues --- 0.52971 0.53677 0.55306 0.56547 0.60770 Eigenvalues --- 0.63532 0.64858 1.25730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.96245407D-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: 0.13870 0.86130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000338 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 0.00000 1.92703 A55 2.14404 0.00000 -0.00000 0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.704399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712734 2.562059 2 9 0 -3.569346 -1.145704 1.730544 3 9 0 -7.009920 -1.112717 -1.440165 4 8 0 -0.873814 0.292676 -1.257335 5 7 0 -2.132546 2.040588 0.733013 6 7 0 1.550750 -1.017047 0.228927 7 7 0 -1.825354 2.744007 -0.379318 8 7 0 -3.487070 3.761028 0.754701 9 7 0 8.663311 0.924580 -1.671489 10 6 0 -1.561680 -0.208910 -0.138296 11 6 0 -0.886406 -1.561311 0.255642 12 6 0 -1.439515 0.801499 1.027107 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805050 -2.512150 -0.941740 15 6 0 0.478815 -1.382259 0.865505 16 6 0 -3.969025 -0.908902 0.460816 17 6 0 -3.519362 -0.240511 -1.770140 18 6 0 2.652605 -0.967582 1.054379 19 6 0 -5.304030 -1.136672 0.169141 20 6 0 -4.850819 -0.454928 -2.114217 21 6 0 -3.124115 2.658681 1.393058 22 6 0 2.404561 -1.314513 2.360304 23 6 0 -5.722122 -0.899994 -1.132115 24 6 0 3.949581 -0.565401 0.490623 25 6 0 -2.667960 3.763304 -0.322883 26 6 0 5.112984 -0.515841 1.274670 27 6 0 4.036566 -0.219714 -0.866585 28 6 0 6.325376 -0.133920 0.724827 29 6 0 5.243997 0.163806 -1.428383 30 6 0 6.398405 0.209074 -0.633941 31 6 0 7.646688 0.603417 -1.205780 32 1 0 -1.526329 -2.011770 1.020303 33 1 0 -0.381737 1.026953 1.184763 34 1 0 -1.860918 0.400217 1.948563 35 1 0 -0.152380 -2.098520 -1.711908 36 1 0 -1.796677 -2.676637 -1.370933 37 1 0 -0.403213 -3.478150 -0.625101 38 1 0 -1.073597 1.247759 -1.313418 39 1 0 -2.815779 0.099166 -2.521705 40 1 0 -5.988857 -1.485951 0.932598 41 1 0 -5.210553 -0.283237 -3.122438 42 1 0 -3.537362 2.281098 2.318007 43 1 0 3.087670 -1.359742 3.196368 44 1 0 -2.682462 4.530204 -1.085310 45 1 0 5.078462 -0.778279 2.326742 46 1 0 3.139395 -0.256251 -1.473921 47 1 0 7.217709 -0.099734 1.340619 48 1 0 5.299183 0.428998 -2.478888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436871 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074709 3.634820 6.201194 2.932761 0.000000 6 N 2.562362 5.337302 8.722390 3.130952 4.813513 7 N 5.929275 4.756351 6.548239 2.772249 1.351461 8 N 7.155222 5.003505 6.401664 4.786112 2.189776 9 N 9.352503 12.864595 15.806779 9.567005 11.116548 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671457 2.970287 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916588 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307277 16 C 5.229549 1.352045 3.591979 3.738471 3.485145 17 C 6.259296 3.616166 3.612980 2.747031 3.659568 18 C 2.537943 6.261119 9.980391 4.400898 5.661275 19 C 6.536956 2.333921 2.345315 4.868746 4.524515 20 C 7.405385 4.111147 2.355579 4.136391 4.660828 21 C 5.958109 3.845188 6.111470 4.205522 1.341979 22 C 1.711924 6.009381 10.154641 5.139855 5.872829 23 C 7.498000 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642541 11.141731 5.201615 6.621345 25 C 7.071429 5.396983 6.623936 4.017141 2.090296 26 C 4.702049 8.717076 12.437500 6.550305 7.702366 27 C 4.977344 8.090268 11.097356 4.952480 6.762073 28 C 6.077177 9.997035 13.545307 7.479257 8.732983 29 C 6.294781 9.453500 12.320233 6.121558 7.912480 30 C 6.766916 10.333551 13.497418 7.299368 8.831768 31 C 8.191442 11.725223 14.758598 8.526322 10.072626 32 H 2.767059 2.329899 6.077168 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597142 2.072888 34 H 3.415784 2.314332 6.347020 3.356147 2.059651 35 H 4.385577 4.943075 6.933362 2.538685 5.199126 36 H 4.784623 3.886550 5.443211 3.111496 5.176061 37 H 3.822158 4.584078 7.064572 3.852313 5.940668 38 H 5.207318 4.606857 6.389667 0.977365 2.436766 39 H 6.469601 4.494351 4.497689 2.325362 3.850859 40 H 6.938583 2.570314 2.609957 5.841488 5.229478 41 H 8.361066 5.195079 2.599193 4.755796 5.453328 42 H 5.865811 3.476940 6.140073 4.881740 2.131563 43 H 2.446003 6.819848 11.113946 6.185412 6.699330 44 H 8.004510 6.397775 7.120068 4.610579 3.131596 45 H 4.432607 8.676119 12.666112 7.030088 7.904721 46 H 4.910272 7.487786 10.185444 4.056362 6.159496 47 H 6.775012 10.844660 14.532182 8.507414 9.611318 48 H 7.118725 9.942325 12.448689 6.294177 8.254946 6 7 8 9 10 6 N 0.000000 7 N 5.090537 0.000000 8 N 6.963194 2.254247 0.000000 9 N 7.613805 10.723438 12.710767 0.000000 10 C 3.236535 2.974447 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589692 2.429041 3.609086 10.457756 1.547261 13 C 4.676620 3.424649 4.417047 11.843382 1.535092 14 C 3.025820 5.383727 7.030213 10.099184 2.554001 15 C 1.299097 4.887213 6.495685 8.873771 2.558902 16 C 5.525702 4.317974 4.703924 12.941573 2.577641 17 C 5.505025 3.702890 4.731615 12.238656 2.548809 18 C 1.377645 5.990284 7.755332 6.865801 4.445026 19 C 6.856084 5.240387 5.256585 14.238093 3.867873 20 C 6.840057 4.732493 5.278711 13.591570 3.844895 21 C 6.059747 2.198949 1.324540 12.302113 3.606845 22 C 2.315221 6.470649 7.940429 7.774371 4.816267 23 C 7.400054 5.387973 5.502787 14.510710 4.332961 24 C 2.454967 6.712590 8.607643 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759030 4.127520 26 C 3.746238 7.842374 9.618883 4.833166 6.829482 27 C 2.831107 6.586591 8.664871 4.833638 5.645430 28 C 4.880870 8.714126 10.557254 3.511224 7.934498 29 C 4.216772 7.598270 9.692131 3.511351 6.936893 30 C 5.074217 8.609351 10.595628 2.591960 7.986446 31 C 6.468752 9.746012 11.737741 1.163423 9.305560 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970870 2.734713 4.159713 9.485861 2.161044 34 H 4.074955 3.303581 3.919787 11.141774 2.194438 35 H 2.799477 5.293836 7.179040 9.319720 2.834255 36 H 4.064364 5.510672 6.987080 11.066637 2.768446 37 H 3.256433 6.387342 7.988725 10.133154 3.502421 38 H 3.794123 1.917404 4.051974 9.748849 1.934172 39 H 5.280008 3.544848 4.959305 11.540091 2.710778 40 H 7.586876 6.078521 5.815615 15.075740 4.730490 41 H 7.581908 5.305515 5.861628 14.001721 4.714329 42 H 6.413338 3.228129 2.153288 12.907852 4.017075 43 H 3.359356 7.332401 8.683965 7.746091 5.836168 44 H 7.100654 2.103225 2.150503 11.919342 4.961067 45 H 4.111276 8.209259 9.820640 5.633536 7.105777 46 H 2.449959 5.903257 8.063209 5.652172 4.887355 47 H 5.847371 9.634419 11.394783 3.494536 8.903751 48 H 4.845004 7.779877 9.937644 3.494976 7.277138 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129178 5.439541 22 C 3.914202 4.586049 6.197384 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532587 24 C 4.943059 5.585570 7.055351 5.333668 3.585249 25 C 5.644480 3.479057 4.239467 6.575313 6.147461 26 C 6.174473 6.688192 8.337505 6.627281 4.732190 27 C 5.224455 5.883571 7.089623 5.357440 4.124225 28 C 7.366640 7.826871 9.445988 7.699117 5.980001 29 C 6.587398 7.148805 8.359946 6.632385 5.509918 30 C 7.549444 8.033868 9.461537 7.706463 6.310485 31 C 8.923873 9.358638 10.762266 9.011568 7.720850 32 H 1.094130 2.814617 2.635027 2.149473 2.107333 33 H 2.795902 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828831 4.236812 3.134419 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147713 5.092924 3.427759 5.606966 6.468851 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944148 6.408331 5.626689 43 H 4.947907 5.465534 7.199477 5.797004 3.498508 44 H 6.490803 4.462114 5.036972 7.289721 6.982590 45 H 6.362566 6.831454 8.593229 6.950179 4.863821 46 H 4.571832 5.323570 6.260955 4.575035 3.717458 47 H 8.306026 8.709651 10.421902 8.682947 6.876285 48 H 7.049858 7.605314 8.620269 6.948010 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826398 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782935 4.308985 6.828981 4.544745 4.997704 22 C 6.662970 7.301158 1.373800 8.015934 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810359 1.470278 9.276800 9.178477 25 C 4.912888 4.341656 7.251658 5.585761 5.076144 26 C 9.126869 9.157733 2.511187 10.493894 10.524525 27 C 8.144106 7.609789 2.482893 9.442472 8.977612 28 C 10.326906 10.156529 3.780587 11.685776 11.535620 29 C 9.465704 8.779335 3.762906 10.747288 10.136987 30 C 10.484845 9.992756 4.273870 11.806902 11.365612 31 C 11.831713 11.212109 5.702387 13.139232 12.575096 32 H 2.737901 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893319 4.121858 4.800242 4.169339 5.116342 35 H 4.550022 3.846057 4.098696 5.568033 4.993853 36 H 3.346534 3.010269 5.347815 4.128540 3.849188 37 H 4.527170 4.637220 4.296700 5.489203 5.580191 38 H 4.022760 2.899191 4.939513 5.077406 4.219932 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716395 4.803309 7.103969 4.406801 5.371742 43 H 7.581784 8.340968 2.220627 8.923816 9.593780 44 H 5.799105 4.891739 7.954047 6.368653 5.532807 45 H 9.238818 9.539193 2.745819 10.610363 10.881970 46 H 7.395864 6.665361 2.671191 8.646746 8.018289 47 H 11.250414 11.179504 4.655670 12.619094 12.558320 48 H 9.814862 8.872277 4.630204 11.040448 10.194942 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078416 8.855044 0.000000 24 C 7.826000 2.538496 9.812598 0.000000 25 C 2.091106 7.662519 5.632860 7.949298 0.000000 26 C 8.828443 3.025233 11.105842 1.403814 9.022547 27 C 8.041548 3.778205 9.785974 1.403238 7.817334 28 C 9.876134 4.409237 12.213817 2.425990 9.857288 29 C 9.176614 4.960038 11.021580 2.426899 8.762282 30 C 10.039307 5.218966 12.181354 2.803782 9.743114 31 C 11.268907 6.623844 13.453281 4.232318 10.823879 32 H 4.950250 4.211136 4.844959 5.688421 6.038125 33 H 3.197899 3.824634 6.131946 4.666663 3.871360 34 H 2.646680 4.615641 5.107840 6.067941 4.137771 35 H 6.411160 4.871912 5.726662 4.901804 6.528286 36 H 6.153646 5.781687 4.315393 6.398608 6.582583 37 H 7.009776 4.634388 5.932517 5.354975 7.593357 38 H 3.677001 5.670896 5.123914 5.636882 3.138649 39 H 4.687382 7.285908 3.372849 7.435447 4.275813 40 H 5.059322 8.515703 2.162760 9.990761 6.337134 41 H 5.779084 9.440019 2.145572 9.850984 5.538663 42 H 1.081144 6.945262 5.176472 8.215608 3.150730 43 H 7.614850 1.080596 9.826474 2.948716 8.471010 44 H 3.136871 8.480022 6.223244 8.510744 1.081498 45 H 8.942412 2.727346 11.341566 2.165877 9.362347 46 H 7.479837 4.044896 8.891441 2.147419 7.155912 47 H 10.703500 5.067725 13.198260 3.408812 10.743219 48 H 9.534957 5.902241 11.182539 3.410022 8.901759 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707912 5.028282 6.822356 6.262783 7.067315 34 H 7.066017 6.564273 8.294470 7.870163 8.655765 35 H 6.256883 4.668164 7.194349 5.858275 7.028498 36 H 7.707897 6.349611 8.765008 7.592266 8.719510 37 H 6.543151 5.512473 7.634139 6.767576 7.736776 38 H 6.934138 5.335439 7.797966 6.410941 7.574389 39 H 8.812264 7.056610 9.703351 8.133851 9.406217 40 H 11.149394 10.263991 12.389975 11.596246 12.600452 41 H 11.223372 9.518514 12.161472 10.600343 11.882882 42 H 9.150952 8.588369 10.278333 9.779092 10.570088 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581287 8.231337 10.303969 9.056042 10.066680 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387473 3.251304 0.000000 34 H 10.019268 2.606011 1.778809 0.000000 35 H 8.269347 3.059450 4.267539 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526611 1.776005 37 H 9.044185 2.473664 4.855103 4.877538 1.774104 38 H 8.744721 4.034321 2.601602 3.461029 3.493568 39 H 10.556948 4.320249 4.530260 4.581014 3.546730 40 H 13.959448 4.494255 6.149639 4.650773 6.436855 41 H 13.029519 5.807205 6.601973 6.115735 5.556074 42 H 11.845449 4.914978 3.579817 2.546502 6.846851 43 H 6.634572 5.142897 4.666868 5.398426 5.927469 44 H 11.051041 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863169 7.048890 6.739097 46 H 4.596370 5.574225 4.594953 6.094873 3.779732 47 H 2.676302 8.956377 7.684094 9.112684 8.223824 48 H 2.676193 8.049180 6.786218 8.418443 6.057735 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411311 0.000000 40 H 4.929336 6.131452 6.056198 4.951083 0.000000 41 H 4.522243 6.289251 4.767694 2.498410 4.300651 42 H 6.420078 7.187052 4.508345 5.357642 4.703174 43 H 6.815519 5.592632 6.667337 8.347185 9.355422 44 H 7.266688 8.339095 3.662639 4.659946 7.155299 45 H 8.033934 6.786120 7.429901 9.305718 11.177208 46 H 5.498516 4.863250 4.476283 6.057084 9.519899 47 H 9.759718 8.564823 8.809393 10.753046 13.285385 48 H 7.824562 7.156791 6.530009 8.121775 11.946761 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485546 7.610407 0.000000 44 H 5.806061 4.167960 9.290784 0.000000 45 H 11.653431 9.142882 2.248910 10.002701 0.000000 46 H 8.511167 8.086776 4.799164 7.546866 4.298550 47 H 13.206598 11.058716 4.699855 11.195304 2.451375 48 H 10.553482 10.223747 6.348142 9.081223 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800340375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3231 499. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000494 -0.000003117 -0.000002118 2 9 0.000000315 -0.000002308 -0.000000721 3 9 -0.000000159 0.000001457 -0.000000238 4 8 -0.000000223 0.000001535 0.000000603 5 7 0.000000224 -0.000000981 0.000002650 6 7 0.000000066 -0.000000232 -0.000001422 7 7 -0.000000367 0.000000324 0.000003972 8 7 -0.000000215 -0.000000840 0.000005191 9 7 -0.000000308 0.000002374 0.000000040 10 6 -0.000000039 0.000000098 0.000000140 11 6 0.000000086 -0.000000362 -0.000001722 12 6 0.000000067 -0.000001297 0.000001339 13 6 -0.000000019 0.000000438 -0.000000072 14 6 -0.000000037 0.000001101 -0.000002856 15 6 0.000000156 -0.000001110 -0.000001595 16 6 0.000000088 -0.000000747 -0.000000513 17 6 -0.000000227 0.000002001 0.000000366 18 6 0.000000149 -0.000001243 -0.000001355 19 6 0.000000043 -0.000000454 -0.000000524 20 6 -0.000000293 0.000002369 0.000000268 21 6 0.000000214 -0.000002028 0.000003891 22 6 0.000000391 -0.000002840 -0.000001845 23 6 -0.000000106 0.000001143 -0.000000189 24 6 0.000000093 -0.000000473 -0.000001110 25 6 -0.000000024 0.000000102 0.000005060 26 6 0.000000284 -0.000001367 -0.000001252 27 6 -0.000000122 0.000001228 -0.000000807 28 6 0.000000113 -0.000000639 -0.000001020 29 6 -0.000000148 0.000001960 -0.000000431 30 6 -0.000000109 0.000000996 -0.000000454 31 6 -0.000000189 0.000001785 -0.000000258 32 1 0.000000233 -0.000001350 -0.000002147 33 1 0.000000099 -0.000001504 0.000001431 34 1 0.000000280 -0.000002505 0.000000883 35 1 -0.000000156 0.000002075 -0.000002449 36 1 -0.000000087 0.000001586 -0.000002923 37 1 0.000000055 0.000000723 -0.000004109 38 1 -0.000000217 0.000001521 0.000001794 39 1 -0.000000387 0.000002953 0.000000643 40 1 0.000000192 -0.000001419 -0.000000854 41 1 -0.000000433 0.000003603 0.000000514 42 1 0.000000188 -0.000003041 0.000003523 43 1 0.000000484 -0.000003838 -0.000002015 44 1 -0.000000377 0.000001225 0.000006083 45 1 0.000000369 -0.000002675 -0.000001560 46 1 -0.000000221 0.000001912 -0.000000655 47 1 0.000000165 -0.000001378 -0.000001051 48 1 -0.000000381 0.000003243 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 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 0.000000032 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 22 23 24 25 26 27 28 36 DE= -2.82D-11 DEPred=-3.70D-12 R= 7.61D+00 Trust test= 7.61D+00 RLast= 9.92D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00234 0.00306 0.00338 0.00483 Eigenvalues --- 0.00521 0.00985 0.01225 0.01361 0.01492 Eigenvalues --- 0.01786 0.01807 0.01914 0.02046 0.02062 Eigenvalues --- 0.02127 0.02144 0.02160 0.02164 0.02174 Eigenvalues --- 0.02177 0.02186 0.02202 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02457 Eigenvalues --- 0.02505 0.02672 0.02942 0.03824 0.04492 Eigenvalues --- 0.04707 0.04898 0.05016 0.05261 0.05495 Eigenvalues --- 0.05591 0.05683 0.05809 0.05909 0.06618 Eigenvalues --- 0.06730 0.07964 0.08916 0.09320 0.12381 Eigenvalues --- 0.13752 0.15076 0.15184 0.15903 0.15998 Eigenvalues --- 0.16001 0.16004 0.16006 0.16009 0.16011 Eigenvalues --- 0.16057 0.16091 0.16304 0.16337 0.17017 Eigenvalues --- 0.17896 0.18642 0.19858 0.20495 0.21934 Eigenvalues --- 0.22476 0.22738 0.23209 0.23686 0.23997 Eigenvalues --- 0.24106 0.24492 0.24741 0.24906 0.24996 Eigenvalues --- 0.25053 0.25543 0.25791 0.26129 0.26325 Eigenvalues --- 0.27482 0.28258 0.29024 0.30112 0.30842 Eigenvalues --- 0.31832 0.32760 0.33602 0.34294 0.34443 Eigenvalues --- 0.34488 0.34531 0.34655 0.34815 0.35132 Eigenvalues --- 0.35386 0.35400 0.35458 0.35488 0.35506 Eigenvalues --- 0.35580 0.35644 0.35851 0.35924 0.36344 Eigenvalues --- 0.36966 0.41030 0.41685 0.41852 0.42433 Eigenvalues --- 0.42763 0.43141 0.44318 0.45438 0.45775 Eigenvalues --- 0.46506 0.46690 0.47100 0.47525 0.47564 Eigenvalues --- 0.47747 0.48344 0.49705 0.50571 0.51882 Eigenvalues --- 0.53000 0.53639 0.55352 0.56543 0.60749 Eigenvalues --- 0.63419 0.64942 1.25743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.24536091D-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= 5.15886825D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 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0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000014 0.000004 NO Predicted change in Energy=-1.906604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712736 2.562052 2 9 0 -3.569342 -1.145704 1.730544 3 9 0 -7.009924 -1.112714 -1.440156 4 8 0 -0.873817 0.292680 -1.257340 5 7 0 -2.132546 2.040586 0.733015 6 7 0 1.550751 -1.017048 0.228921 7 7 0 -1.825365 2.744005 -0.379319 8 7 0 -3.487070 3.761028 0.754715 9 7 0 8.663319 0.924574 -1.671479 10 6 0 -1.561680 -0.208909 -0.138301 11 6 0 -0.886406 -1.561311 0.255634 12 6 0 -1.439512 0.801499 1.027105 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512145 -0.941752 15 6 0 0.478815 -1.382260 0.865497 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519366 -0.240509 -1.770140 18 6 0 2.652605 -0.967582 1.054376 19 6 0 -5.304029 -1.136671 0.169145 20 6 0 -4.850824 -0.454925 -2.114213 21 6 0 -3.124108 2.658680 1.393069 22 6 0 2.404559 -1.314515 2.360300 23 6 0 -5.722125 -0.899992 -1.132110 24 6 0 3.949582 -0.565402 0.490622 25 6 0 -2.667969 3.763303 -0.322877 26 6 0 5.112979 -0.515819 1.274678 27 6 0 4.036575 -0.219738 -0.866591 28 6 0 6.325372 -0.133899 0.724837 29 6 0 5.244008 0.163780 -1.428387 30 6 0 6.398409 0.209071 -0.633937 31 6 0 7.646694 0.603412 -1.205772 32 1 0 -1.526329 -2.011773 1.020292 33 1 0 -0.381734 1.026954 1.184756 34 1 0 -1.860910 0.400214 1.948561 35 1 0 -0.152378 -2.098513 -1.711918 36 1 0 -1.796675 -2.676631 -1.370946 37 1 0 -0.403212 -3.478147 -0.625116 38 1 0 -1.073604 1.247762 -1.313422 39 1 0 -2.815786 0.099169 -2.521707 40 1 0 -5.988854 -1.485950 0.932604 41 1 0 -5.210561 -0.283234 -3.122434 42 1 0 -3.537347 2.281098 2.318023 43 1 0 3.087667 -1.359746 3.196365 44 1 0 -2.682479 4.530201 -1.085304 45 1 0 5.078450 -0.778236 2.326754 46 1 0 3.139409 -0.256292 -1.473934 47 1 0 7.217699 -0.099695 1.340636 48 1 0 5.299200 0.428955 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753459 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074705 3.634816 6.201192 2.932762 0.000000 6 N 2.562362 5.337299 8.722392 3.130957 4.813514 7 N 5.929276 4.756344 6.548230 2.772248 1.351460 8 N 7.155216 5.003501 6.401665 4.786115 2.189777 9 N 9.352502 12.864594 15.806789 9.567014 11.116554 10 C 3.860815 2.898425 5.674068 1.406058 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970286 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420147 2.919261 14 C 3.916590 4.080397 6.380226 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023487 4.307277 16 C 5.229543 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261114 9.980391 4.400903 5.661274 19 C 6.536949 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660828 21 C 5.958101 3.845187 6.111476 4.205525 1.341979 22 C 1.711924 6.009374 10.154638 5.139858 5.872826 23 C 7.497995 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642537 11.141734 5.201621 6.621346 25 C 7.071427 5.396977 6.623928 4.017142 2.090296 26 C 4.702049 8.717067 12.437499 6.550306 7.702353 27 C 4.977345 8.090271 11.097366 4.952495 6.762090 28 C 6.077177 9.997027 13.545309 7.479259 8.732974 29 C 6.294781 9.453503 12.320244 6.121573 7.912497 30 C 6.766916 10.333549 13.497426 7.299376 8.831773 31 C 8.191442 11.725221 14.758607 8.526331 10.072632 32 H 2.767058 2.329900 6.077164 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597141 2.072888 34 H 3.415775 2.314331 6.347022 3.356147 2.059651 35 H 4.385579 4.943079 6.933367 2.538684 5.199125 36 H 4.784624 3.886557 5.443215 3.111492 5.176061 37 H 3.822161 4.584081 7.064574 3.852312 5.940668 38 H 5.207320 4.606855 6.389664 0.977365 2.436768 39 H 6.469601 4.494351 4.497689 2.325363 3.850861 40 H 6.938575 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453329 42 H 5.865799 3.476943 6.140086 4.881744 2.131563 43 H 2.446002 6.819839 11.113941 6.185415 6.699327 44 H 8.004510 6.397767 7.120056 4.610579 3.131595 45 H 4.432606 8.676105 12.666107 7.030084 7.904697 46 H 4.910273 7.487794 10.185458 4.056386 6.159528 47 H 6.775012 10.844649 14.532181 8.507413 9.611301 48 H 7.118726 9.942332 12.448705 6.294196 8.254973 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723455 12.710776 0.000000 10 C 3.236536 2.974445 4.501666 10.401251 0.000000 11 C 2.497332 4.452028 5.944731 10.054384 1.562104 12 C 3.589691 2.429041 3.609086 10.457758 1.547261 13 C 4.676621 3.424643 4.417049 11.843389 1.535092 14 C 3.025820 5.383724 7.030216 10.099185 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525702 4.317966 4.703923 12.941576 2.577641 17 C 5.505029 3.702883 4.731620 12.238667 2.548810 18 C 1.377645 5.990290 7.755331 6.865801 4.445027 19 C 6.856084 5.240378 5.256585 14.238098 3.867873 20 C 6.840060 4.732485 5.278715 13.591582 3.844895 21 C 6.059746 2.198949 1.324540 12.302115 3.606847 22 C 2.315221 6.470653 7.940423 7.774371 4.816266 23 C 7.400056 5.387963 5.502788 14.510719 4.332961 24 C 2.454967 6.712599 8.607644 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759048 4.127519 26 C 3.746239 7.842370 9.618868 4.833165 6.829478 27 C 2.831108 6.586619 8.664892 4.833638 5.645440 28 C 4.880870 8.714127 10.557242 3.511223 7.934496 29 C 4.216773 7.598298 9.692154 3.511351 6.936902 30 C 5.074218 8.609366 10.595633 2.591960 7.986450 31 C 6.468753 9.746028 11.737749 1.163423 9.305564 32 H 3.329288 4.966463 6.102480 10.940598 2.143339 33 H 2.970869 2.734715 4.159712 9.485861 2.161044 34 H 4.074951 3.303581 3.919787 11.141770 2.194439 35 H 2.799477 5.293834 7.179043 9.319722 2.834256 36 H 4.064364 5.510667 6.987083 11.066638 2.768445 37 H 3.256433 6.387340 7.988727 10.133154 3.502421 38 H 3.794130 1.917404 4.051977 9.748862 1.934172 39 H 5.280013 3.544844 4.959312 11.540105 2.710778 40 H 7.586875 6.078512 5.815612 15.075744 4.730490 41 H 7.581912 5.305507 5.861634 14.001736 4.714329 42 H 6.413334 3.228129 2.153288 12.907848 4.017079 43 H 3.359356 7.332405 8.683959 7.746090 5.836167 44 H 7.100662 2.103225 2.150503 11.919366 4.961066 45 H 4.111277 8.209243 9.820608 5.633535 7.105769 46 H 2.449960 5.903299 8.063247 5.652172 4.887372 47 H 5.847372 9.634412 11.394761 3.494535 8.903746 48 H 4.845005 7.779917 9.937680 3.494976 7.277152 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458230 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533953 3.634703 6.129181 5.439539 22 C 3.914202 4.586044 6.197381 4.758093 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585568 7.055353 5.333669 3.585249 25 C 5.644480 3.479058 4.239463 6.575312 6.147463 26 C 6.174473 6.688180 8.337502 6.627287 4.732190 27 C 5.224457 5.883582 7.089632 5.357435 4.124226 28 C 7.366641 7.826861 9.445988 7.699122 5.980001 29 C 6.587400 7.148815 8.359956 6.632382 5.509919 30 C 7.549445 8.033868 9.461542 7.706463 6.310486 31 C 8.923874 9.358639 10.762272 9.011569 7.720851 32 H 1.094130 2.814619 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223022 2.410624 2.732648 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468848 41 H 5.634104 5.711052 3.427801 5.397402 7.034234 42 H 5.103435 2.873429 3.944157 6.408335 5.626685 43 H 4.947907 5.465530 7.199475 5.797005 3.498508 44 H 6.490802 4.462114 5.036966 7.289718 6.982593 45 H 6.362566 6.831433 8.593222 6.950189 4.863821 46 H 4.571834 5.323592 6.260970 4.575024 3.717459 47 H 8.306026 8.709636 10.421898 8.682955 6.876285 48 H 7.049860 7.605332 8.620284 6.948003 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826401 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782938 4.308993 6.828976 4.544748 4.997711 22 C 6.662965 7.301158 1.373800 8.015929 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810364 1.470278 9.276800 9.178482 25 C 4.912882 4.341653 7.251663 5.585753 5.076139 26 C 9.126864 9.157734 2.511187 10.493889 10.524526 27 C 8.144113 7.609801 2.482893 9.442479 8.977624 28 C 10.326903 10.156532 3.780588 11.685774 11.535624 29 C 9.465711 8.779349 3.762906 10.747296 10.137001 30 C 10.484847 9.992764 4.273870 11.806906 11.365622 31 C 11.831716 11.212119 5.702387 13.139236 12.575107 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140081 4.492505 3.633509 5.471903 5.749081 34 H 2.893321 4.121861 4.800235 4.169341 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993857 36 H 3.346539 3.010268 5.347815 4.128546 3.849188 37 H 4.527172 4.637218 4.296701 5.489205 5.580191 38 H 4.022758 2.899188 4.939519 5.077403 4.219929 39 H 3.352852 1.084094 6.620395 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716404 4.803321 7.103959 4.406811 5.371756 43 H 7.581778 8.340967 2.220628 8.923810 9.593778 44 H 5.799097 4.891733 7.954054 6.368642 5.532799 45 H 9.238808 9.539189 2.745819 10.610354 10.881967 46 H 7.395876 6.665379 2.671192 8.646758 8.018306 47 H 11.250408 11.179505 4.655670 12.619089 12.558321 48 H 9.814874 8.872295 4.630204 11.040461 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078422 8.855041 0.000000 24 C 7.825996 2.538496 9.812601 0.000000 25 C 2.091106 7.662520 5.632854 7.949305 0.000000 26 C 8.828424 3.025232 11.105841 1.403814 9.022539 27 C 8.041564 3.778206 9.785984 1.403238 7.817362 28 C 9.876118 4.409237 12.213817 2.425990 9.857285 29 C 9.176629 4.960038 11.021591 2.426899 8.762311 30 C 10.039307 5.218966 12.181361 2.803782 9.743128 31 C 11.268908 6.623843 13.453289 4.232318 10.823894 32 H 4.950252 4.211136 4.844956 5.688421 6.038124 33 H 3.197897 3.824632 6.131946 4.666661 3.871361 34 H 2.646680 4.615631 5.107842 6.067934 4.137770 35 H 6.411163 4.871913 5.726667 4.901805 6.528286 36 H 6.153650 5.781689 4.315397 6.398609 6.582579 37 H 7.009779 4.634391 5.932518 5.354976 7.593356 38 H 3.677004 5.670900 5.123912 5.636891 3.138651 39 H 4.687391 7.285910 3.372849 7.435454 4.275813 40 H 5.059324 8.515696 2.162761 9.990759 6.337126 41 H 5.779092 9.440018 2.145572 9.850990 5.538659 42 H 1.081144 6.945248 5.176486 8.215599 3.150730 43 H 7.614839 1.080596 9.826469 2.948716 8.471012 44 H 3.136871 8.480026 6.223233 8.510755 1.081498 45 H 8.942378 2.727345 11.341560 2.165877 9.362325 46 H 7.479868 4.044897 8.891456 2.147419 7.155956 47 H 10.703475 5.067724 13.198258 3.408812 10.743206 48 H 9.534984 5.902241 11.182555 3.410022 8.901802 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707899 5.028292 6.822344 6.262792 7.067314 34 H 7.066001 6.564279 8.294456 7.870168 8.655761 35 H 6.256889 4.668159 7.194354 5.858272 7.028499 36 H 7.707902 6.349607 8.765013 7.592263 8.719511 37 H 6.543161 5.512463 7.634147 6.767567 7.736776 38 H 6.934139 5.335461 7.797970 6.410963 7.574401 39 H 8.812267 7.056625 9.703357 8.133867 9.406229 40 H 11.149388 10.263997 12.389971 11.596253 12.600454 41 H 11.223375 9.518528 12.161477 10.600359 11.882894 42 H 9.150926 8.588378 10.278311 9.779101 10.570081 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581284 8.231370 10.303971 9.056077 10.066699 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387472 3.251308 0.000000 34 H 10.019264 2.606013 1.778809 0.000000 35 H 8.269348 3.059450 4.267537 4.749929 0.000000 36 H 9.998160 2.496627 4.717013 4.526613 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744734 4.034321 2.601603 3.461030 3.493567 39 H 10.556961 4.320246 4.530260 4.581016 3.546731 40 H 13.959451 4.494253 6.149639 4.650774 6.436861 41 H 13.029533 5.807201 6.601972 6.115737 5.556078 42 H 11.845444 4.914981 3.579813 2.546501 6.846855 43 H 6.634571 5.142896 4.666867 5.398415 5.927471 44 H 11.051064 6.969049 4.766481 5.190001 7.122774 45 H 4.580783 6.844819 5.863146 7.048865 6.739107 46 H 4.596370 5.574225 4.594976 6.094889 3.779719 47 H 2.676302 8.956377 7.684076 9.112664 8.223832 48 H 2.676193 8.049181 6.786234 8.418455 6.057727 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172996 4.713253 2.411310 0.000000 40 H 4.929343 6.131455 6.056195 4.951083 0.000000 41 H 4.522242 6.289250 4.767691 2.498410 4.300651 42 H 6.420087 7.187056 4.508349 5.357653 4.703183 43 H 6.815520 5.592635 6.667342 8.347187 9.355414 44 H 7.266683 8.339093 3.662639 4.659944 7.155288 45 H 8.033943 6.786138 7.429894 9.305717 11.177197 46 H 5.498507 4.863230 4.476317 6.057105 9.519909 47 H 9.759725 8.564835 8.809391 10.753049 13.285377 48 H 7.824555 7.156776 6.530038 8.121797 11.946772 41 42 43 44 45 41 H 0.000000 42 H 6.242917 0.000000 43 H 10.485546 7.610390 0.000000 44 H 5.806053 4.167960 9.290788 0.000000 45 H 11.653429 9.142842 2.248909 10.002683 0.000000 46 H 8.511185 8.086801 4.799165 7.546915 4.298551 47 H 13.206602 11.058684 4.699854 11.195296 2.451375 48 H 10.553503 10.223768 6.348143 9.081273 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799520987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1311 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000003145 -0.000002090 2 9 0.000000280 -0.000002305 -0.000000784 3 9 -0.000000127 0.000001467 -0.000000243 4 8 -0.000000154 0.000001429 0.000000626 5 7 -0.000000116 -0.000001070 0.000003214 6 7 0.000000108 -0.000000251 -0.000001291 7 7 -0.000000011 0.000000452 0.000003519 8 7 0.000000166 -0.000001393 0.000005290 9 7 -0.000000281 0.000002389 0.000000006 10 6 0.000000029 0.000000086 0.000000011 11 6 0.000000151 -0.000000416 -0.000001667 12 6 0.000000186 -0.000001398 0.000001250 13 6 -0.000000048 0.000000439 0.000000036 14 6 -0.000000022 0.000001109 -0.000002867 15 6 0.000000190 -0.000001059 -0.000001666 16 6 0.000000045 -0.000000764 -0.000000398 17 6 -0.000000279 0.000002021 0.000000261 18 6 0.000000205 -0.000001157 -0.000001571 19 6 0.000000108 -0.000000447 -0.000000510 20 6 -0.000000298 0.000002368 0.000000256 21 6 -0.000000125 -0.000001664 0.000003769 22 6 0.000000422 -0.000002837 -0.000001867 23 6 -0.000000169 0.000001116 -0.000000191 24 6 0.000000114 -0.000000458 -0.000001167 25 6 -0.000000376 0.000000425 0.000005202 26 6 0.000000099 -0.000001399 -0.000001278 27 6 -0.000000117 0.000001187 -0.000000647 28 6 0.000000097 -0.000000679 -0.000000910 29 6 -0.000000274 0.000001943 -0.000000419 30 6 -0.000000125 0.000001028 -0.000000604 31 6 -0.000000132 0.000001790 -0.000000248 32 1 0.000000221 -0.000001342 -0.000002121 33 1 0.000000167 -0.000001503 0.000001434 34 1 0.000000232 -0.000002496 0.000000874 35 1 -0.000000167 0.000002076 -0.000002431 36 1 -0.000000090 0.000001589 -0.000002923 37 1 0.000000051 0.000000727 -0.000004104 38 1 -0.000000275 0.000001563 0.000001836 39 1 -0.000000341 0.000002975 0.000000643 40 1 0.000000195 -0.000001418 -0.000000863 41 1 -0.000000434 0.000003600 0.000000521 42 1 0.000000279 -0.000003018 0.000003354 43 1 0.000000542 -0.000003837 -0.000001982 44 1 -0.000000311 0.000001168 0.000006087 45 1 0.000000354 -0.000002699 -0.000001573 46 1 -0.000000191 0.000001935 -0.000000637 47 1 0.000000233 -0.000001385 -0.000001037 48 1 -0.000000363 0.000003257 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001646 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 0.000000038 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 22 23 24 25 26 27 37 DE= 4.64D-11 DEPred=-1.91D-12 R=-2.43D+01 Trust test=-2.43D+01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00235 0.00320 0.00336 0.00485 Eigenvalues --- 0.00532 0.00987 0.01230 0.01360 0.01493 Eigenvalues --- 0.01786 0.01806 0.01915 0.02046 0.02062 Eigenvalues --- 0.02127 0.02145 0.02160 0.02164 0.02174 Eigenvalues --- 0.02177 0.02186 0.02202 0.02209 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02457 Eigenvalues --- 0.02505 0.02668 0.02952 0.03829 0.04369 Eigenvalues --- 0.04691 0.04899 0.05019 0.05273 0.05502 Eigenvalues --- 0.05591 0.05683 0.05780 0.05912 0.06593 Eigenvalues --- 0.06752 0.07970 0.08906 0.09318 0.12399 Eigenvalues --- 0.13561 0.15084 0.15142 0.15904 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16010 Eigenvalues --- 0.16055 0.16090 0.16290 0.16349 0.17004 Eigenvalues --- 0.17907 0.18729 0.19873 0.20383 0.21923 Eigenvalues --- 0.22473 0.22750 0.23214 0.23706 0.23986 Eigenvalues --- 0.24114 0.24490 0.24747 0.24896 0.24994 Eigenvalues --- 0.25059 0.25550 0.25799 0.26124 0.26320 Eigenvalues --- 0.27485 0.28289 0.28972 0.29980 0.30869 Eigenvalues --- 0.31816 0.32782 0.33593 0.34316 0.34443 Eigenvalues --- 0.34488 0.34532 0.34673 0.34818 0.35148 Eigenvalues --- 0.35386 0.35400 0.35455 0.35490 0.35506 Eigenvalues --- 0.35582 0.35646 0.35839 0.35924 0.36380 Eigenvalues --- 0.37005 0.41028 0.41717 0.41927 0.42440 Eigenvalues --- 0.42755 0.43145 0.44284 0.45434 0.45773 Eigenvalues --- 0.46507 0.46699 0.47068 0.47523 0.47567 Eigenvalues --- 0.47751 0.48349 0.49713 0.50520 0.51882 Eigenvalues --- 0.52995 0.53628 0.55383 0.56548 0.60752 Eigenvalues --- 0.63341 0.65084 1.25752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.74461468D-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: 0.14305 0.85695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001252 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 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-0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.619613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712739 2.562055 2 9 0 -3.569342 -1.145699 1.730546 3 9 0 -7.009924 -1.112715 -1.440154 4 8 0 -0.873816 0.292674 -1.257342 5 7 0 -2.132543 2.040587 0.733009 6 7 0 1.550750 -1.017048 0.228924 7 7 0 -1.825360 2.744003 -0.379326 8 7 0 -3.487065 3.761030 0.754704 9 7 0 8.663313 0.924586 -1.671478 10 6 0 -1.561680 -0.208911 -0.138300 11 6 0 -0.886407 -1.561312 0.255637 12 6 0 -1.439510 0.801499 1.027102 13 6 0 -3.038334 -0.457159 -0.476492 14 6 0 -0.805051 -2.512150 -0.941746 15 6 0 0.478815 -1.382261 0.865500 16 6 0 -3.969024 -0.908899 0.460819 17 6 0 -3.519365 -0.240513 -1.770140 18 6 0 2.652605 -0.967584 1.054378 19 6 0 -5.304030 -1.136668 0.169148 20 6 0 -4.850824 -0.454930 -2.114213 21 6 0 -3.124106 2.658684 1.393061 22 6 0 2.404559 -1.314519 2.360302 23 6 0 -5.722125 -0.899992 -1.132108 24 6 0 3.949581 -0.565402 0.490624 25 6 0 -2.667963 3.763302 -0.322887 26 6 0 5.112982 -0.515840 1.274674 27 6 0 4.036568 -0.219715 -0.866584 28 6 0 6.325375 -0.133917 0.724832 29 6 0 5.244000 0.163807 -1.428380 30 6 0 6.398406 0.209077 -0.633936 31 6 0 7.646689 0.603422 -1.205772 32 1 0 -1.526330 -2.011772 1.020297 33 1 0 -0.381732 1.026954 1.184753 34 1 0 -1.860909 0.400217 1.948559 35 1 0 -0.152379 -2.098520 -1.711913 36 1 0 -1.796677 -2.676636 -1.370940 37 1 0 -0.403214 -3.478151 -0.625107 38 1 0 -1.073601 1.247757 -1.313426 39 1 0 -2.815785 0.099162 -2.521708 40 1 0 -5.988855 -1.485945 0.932607 41 1 0 -5.210560 -0.283241 -3.122434 42 1 0 -3.537345 2.281104 2.318015 43 1 0 3.087668 -1.359749 3.196366 44 1 0 -2.682472 4.530199 -1.085316 45 1 0 5.078458 -0.778278 2.326745 46 1 0 3.139398 -0.256253 -1.473922 47 1 0 7.217706 -0.099730 1.340626 48 1 0 5.299187 0.428999 -2.478885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074710 3.634816 6.201193 2.932761 0.000000 6 N 2.562362 5.337299 8.722391 3.130955 4.813511 7 N 5.929280 4.756345 6.548231 2.772248 1.351460 8 N 7.155221 5.003501 6.401665 4.786114 2.189777 9 N 9.352503 12.864591 15.806786 9.567009 11.116543 10 C 3.860817 2.898425 5.674068 1.406058 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671458 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420147 2.919261 14 C 3.916588 4.080397 6.380226 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659570 18 C 2.537943 6.261114 9.980391 4.400902 5.661273 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958106 3.845186 6.111476 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139860 5.872829 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642536 11.141732 5.201619 6.621342 25 C 7.071431 5.396977 6.623929 4.017141 2.090296 26 C 4.702049 8.717070 12.437500 6.550309 7.702361 27 C 4.977345 8.090266 11.097361 4.952485 6.762070 28 C 6.077177 9.997029 13.545309 7.479261 8.732978 29 C 6.294781 9.453497 12.320239 6.121563 7.912477 30 C 6.766916 10.333547 13.497423 7.299372 8.831764 31 C 8.191442 11.725219 14.758603 8.526326 10.072622 32 H 2.767058 2.329900 6.077164 3.305130 4.107510 33 H 3.269238 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943079 6.933367 2.538684 5.199125 36 H 4.784622 3.886557 5.443215 3.111492 5.176061 37 H 3.822158 4.584082 7.064574 3.852312 5.940668 38 H 5.207323 4.606855 6.389664 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938576 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865805 3.476941 6.140084 4.881743 2.131563 43 H 2.446002 6.819841 11.113942 6.185416 6.699330 44 H 8.004515 6.397768 7.120058 4.610579 3.131596 45 H 4.432607 8.676111 12.666111 7.030092 7.904716 46 H 4.910273 7.487785 10.185451 4.056367 6.159496 47 H 6.775012 10.844653 14.532183 8.507417 9.611312 48 H 7.118726 9.942323 12.448697 6.294181 8.254943 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613806 10.723441 12.710762 0.000000 10 C 3.236535 2.974445 4.501666 10.401247 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589688 2.429041 3.609086 10.457750 1.547261 13 C 4.676620 3.424644 4.417048 11.843385 1.535092 14 C 3.025821 5.383725 7.030215 10.099187 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525701 4.317967 4.703923 12.941573 2.577641 17 C 5.505028 3.702885 4.731620 12.238662 2.548810 18 C 1.377645 5.990288 7.755330 6.865801 4.445026 19 C 6.856083 5.240380 5.256584 14.238095 3.867873 20 C 6.840059 4.732487 5.278715 13.591577 3.844895 21 C 6.059743 2.198949 1.324540 12.302103 3.606847 22 C 2.315221 6.470655 7.940426 7.774371 4.816267 23 C 7.400055 5.387965 5.502788 14.510715 4.332961 24 C 2.454967 6.712594 8.607640 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759032 4.127519 26 C 3.746239 7.842378 9.618877 4.833165 6.829481 27 C 2.831108 6.586596 8.664869 4.833638 5.645431 28 C 4.880870 8.714130 10.557247 3.511223 7.934497 29 C 4.216773 7.598274 9.692129 3.511351 6.936894 30 C 5.074217 8.609355 10.595623 2.591960 7.986446 31 C 6.468752 9.746016 11.737736 1.163423 9.305560 32 H 3.329289 4.966463 6.102480 10.940598 2.143339 33 H 2.970865 2.734715 4.159712 9.485852 2.161044 34 H 4.074948 3.303581 3.919787 11.141764 2.194438 35 H 2.799478 5.293834 7.179043 9.319723 2.834256 36 H 4.064365 5.510667 6.987082 11.066640 2.768445 37 H 3.256435 6.387340 7.988727 10.133159 3.502421 38 H 3.794127 1.917404 4.051976 9.748854 1.934172 39 H 5.280012 3.544845 4.959311 11.540100 2.710778 40 H 7.586875 6.078513 5.815612 15.075741 4.730490 41 H 7.581911 5.305509 5.861634 14.001731 4.714329 42 H 6.413331 3.228129 2.153288 12.907837 4.017078 43 H 3.359356 7.332407 8.683962 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919348 4.961066 45 H 4.111276 8.209262 9.820632 5.633535 7.105777 46 H 2.449959 5.903262 8.063210 5.652172 4.887357 47 H 5.847371 9.634422 11.394775 3.494535 8.903750 48 H 4.845004 7.779882 9.937643 3.494976 7.277139 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458229 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533953 3.634702 6.129181 5.439539 22 C 3.914202 4.586047 6.197382 4.758091 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585565 7.055352 5.333670 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688186 8.337505 6.627283 4.732190 27 C 5.224456 5.883567 7.089625 5.357441 4.124226 28 C 7.366640 7.826865 9.445989 7.699119 5.980001 29 C 6.587399 7.148801 8.359948 6.632388 5.509919 30 C 7.549444 8.033862 9.461539 7.706465 6.310485 31 C 8.923873 9.358632 10.762268 9.011571 7.720851 32 H 1.094130 2.814619 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223022 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944155 6.408335 5.626685 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490802 4.462114 5.036967 7.289719 6.982592 45 H 6.362566 6.831448 8.593228 6.950182 4.863821 46 H 4.571833 5.323567 6.260959 4.575036 3.717458 47 H 8.306026 8.709644 10.421901 8.682950 6.876285 48 H 7.049859 7.605310 8.620273 6.948012 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826401 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782937 4.308992 6.828975 4.544747 4.997710 22 C 6.662966 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810363 1.470278 9.276799 9.178480 25 C 4.912883 4.341654 7.251661 5.585754 5.076140 26 C 9.126867 9.157736 2.511187 10.493891 10.524528 27 C 8.144107 7.609795 2.482893 9.442474 8.977618 28 C 10.326904 10.156532 3.780588 11.685775 11.535624 29 C 9.465705 8.779342 3.762906 10.747290 10.136994 30 C 10.484844 9.992761 4.273870 11.806903 11.365618 31 C 11.831713 11.212115 5.702387 13.139233 12.575103 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140081 4.492505 3.633508 5.471903 5.749081 34 H 2.893321 4.121860 4.800234 4.169340 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993858 36 H 3.346540 3.010268 5.347815 4.128546 3.849188 37 H 4.527172 4.637218 4.296702 5.489205 5.580191 38 H 4.022758 2.899189 4.939518 5.077404 4.219930 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716402 4.803320 7.103959 4.406809 5.371754 43 H 7.581779 8.340968 2.220627 8.923811 9.593779 44 H 5.799098 4.891735 7.954052 6.368644 5.532801 45 H 9.238814 9.539194 2.745819 10.610359 10.881971 46 H 7.395866 6.665367 2.671191 8.646750 8.018297 47 H 11.250411 11.179507 4.655670 12.619091 12.558323 48 H 9.814865 8.872285 4.630204 11.040453 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078421 8.855041 0.000000 24 C 7.825993 2.538496 9.812600 0.000000 25 C 2.091106 7.662522 5.632855 7.949300 0.000000 26 C 8.828433 3.025233 11.105842 1.403814 9.022548 27 C 8.041543 3.778205 9.785978 1.403238 7.817338 28 C 9.876124 4.409237 12.213818 2.425990 9.857289 29 C 9.176607 4.960038 11.021585 2.426899 8.762285 30 C 10.039298 5.218966 12.181358 2.803782 9.743116 31 C 11.268898 6.623843 13.453285 4.232318 10.823881 32 H 4.950252 4.211136 4.844956 5.688422 6.038124 33 H 3.197897 3.824634 6.131946 4.666657 3.871361 34 H 2.646680 4.615634 5.107841 6.067932 4.137770 35 H 6.411163 4.871912 5.726667 4.901806 6.528285 36 H 6.153650 5.781688 4.315397 6.398610 6.582580 37 H 7.009778 4.634389 5.932518 5.354978 7.593356 38 H 3.677003 5.670902 5.123912 5.636887 3.138650 39 H 4.687390 7.285911 3.372849 7.435453 4.275814 40 H 5.059323 8.515697 2.162761 9.990759 6.337127 41 H 5.779092 9.440019 2.145572 9.850989 5.538661 42 H 1.081144 6.945252 5.176484 8.215596 3.150730 43 H 7.614843 1.080596 9.826470 2.948716 8.471014 44 H 3.136871 8.480028 6.223235 8.510750 1.081498 45 H 8.942400 2.727346 11.341565 2.165877 9.362347 46 H 7.479835 4.044896 8.891447 2.147419 7.155917 47 H 10.703488 5.067724 13.198260 3.408812 10.743219 48 H 9.534952 5.902241 11.182547 3.410022 8.901763 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707906 5.028275 6.822348 6.262775 7.067307 34 H 7.066007 6.564266 8.294459 7.870155 8.655755 35 H 6.256885 4.668166 7.194351 5.858278 7.028501 36 H 7.707899 6.349613 8.765010 7.592268 8.719512 37 H 6.543155 5.512475 7.634143 6.767579 7.736780 38 H 6.934144 5.335445 7.797972 6.410947 7.574394 39 H 8.812269 7.056618 9.703357 8.133859 9.406225 40 H 11.149390 10.263992 12.389972 11.596248 12.600452 41 H 11.223377 9.518522 12.161477 10.600353 11.882890 42 H 9.150936 8.588360 10.278317 9.779082 10.570074 43 H 2.916674 4.325235 4.253692 5.325342 5.300322 44 H 9.581292 8.231344 10.303975 9.056049 10.066686 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387464 3.251307 0.000000 34 H 10.019258 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044189 2.473664 4.855103 4.877538 1.774104 38 H 8.744726 4.034321 2.601603 3.461029 3.493567 39 H 10.556956 4.320246 4.530261 4.581016 3.546731 40 H 13.959448 4.494253 6.149639 4.650774 6.436861 41 H 13.029529 5.807201 6.601973 6.115737 5.556078 42 H 11.845435 4.914981 3.579814 2.546501 6.846855 43 H 6.634571 5.142896 4.666870 5.398418 5.927469 44 H 11.051048 6.969049 4.766481 5.190001 7.122774 45 H 4.580784 6.844819 5.863164 7.048879 6.739100 46 H 4.596371 5.574226 4.594947 6.094867 3.779733 47 H 2.676302 8.956376 7.684086 9.112672 8.223826 48 H 2.676193 8.049181 6.786209 8.418436 6.057737 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411310 0.000000 40 H 4.929344 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420086 7.187055 4.508348 5.357652 4.703181 43 H 6.815519 5.592633 6.667344 8.347187 9.355415 44 H 7.266683 8.339093 3.662639 4.659945 7.155289 45 H 8.033936 6.786124 7.429906 9.305722 11.177202 46 H 5.498517 4.863251 4.476289 6.057093 9.519902 47 H 9.759720 8.564827 8.809398 10.753051 13.285380 48 H 7.824564 7.156794 6.530014 8.121785 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242915 0.000000 43 H 10.485546 7.610395 0.000000 44 H 5.806055 4.167960 9.290791 0.000000 45 H 11.653433 9.142864 2.248911 10.002705 0.000000 46 H 8.511176 8.086771 4.799164 7.546874 4.298551 47 H 13.206603 11.058697 4.699855 11.195309 2.451375 48 H 10.553493 10.223739 6.348143 9.081231 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801001857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 1659. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000394 -0.000003143 -0.000002118 2 9 0.000000275 -0.000002300 -0.000000821 3 9 -0.000000172 0.000001459 -0.000000254 4 8 -0.000000175 0.000001464 0.000000620 5 7 -0.000000133 -0.000000946 0.000003084 6 7 0.000000086 -0.000000257 -0.000001332 7 7 -0.000000101 0.000000366 0.000003700 8 7 0.000000018 -0.000001249 0.000005344 9 7 -0.000000262 0.000002393 0.000000002 10 6 -0.000000012 0.000000084 0.000000049 11 6 0.000000133 -0.000000398 -0.000001661 12 6 0.000000136 -0.000001346 0.000001278 13 6 -0.000000085 0.000000422 0.000000009 14 6 -0.000000027 0.000001103 -0.000002861 15 6 0.000000157 -0.000001073 -0.000001644 16 6 0.000000121 -0.000000754 -0.000000411 17 6 -0.000000228 0.000002015 0.000000337 18 6 0.000000234 -0.000001163 -0.000001515 19 6 0.000000106 -0.000000454 -0.000000494 20 6 -0.000000284 0.000002379 0.000000231 21 6 0.000000062 -0.000001880 0.000003807 22 6 0.000000399 -0.000002839 -0.000001852 23 6 -0.000000149 0.000001120 -0.000000174 24 6 0.000000105 -0.000000456 -0.000001180 25 6 -0.000000223 0.000000351 0.000005062 26 6 0.000000121 -0.000001390 -0.000001262 27 6 -0.000000097 0.000001187 -0.000000662 28 6 0.000000108 -0.000000653 -0.000000943 29 6 -0.000000235 0.000001931 -0.000000413 30 6 -0.000000104 0.000001032 -0.000000611 31 6 -0.000000213 0.000001768 -0.000000218 32 1 0.000000232 -0.000001342 -0.000002135 33 1 0.000000147 -0.000001508 0.000001436 34 1 0.000000255 -0.000002494 0.000000860 35 1 -0.000000163 0.000002075 -0.000002439 36 1 -0.000000085 0.000001589 -0.000002922 37 1 0.000000052 0.000000728 -0.000004108 38 1 -0.000000255 0.000001548 0.000001813 39 1 -0.000000357 0.000002973 0.000000641 40 1 0.000000189 -0.000001422 -0.000000861 41 1 -0.000000440 0.000003603 0.000000515 42 1 0.000000264 -0.000002998 0.000003364 43 1 0.000000534 -0.000003835 -0.000001985 44 1 -0.000000336 0.000001203 0.000006075 45 1 0.000000354 -0.000002668 -0.000001565 46 1 -0.000000194 0.000001908 -0.000000650 47 1 0.000000214 -0.000001360 -0.000001031 48 1 -0.000000364 0.000003227 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000028 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 22 23 24 25 26 27 38 DE= -2.96D-11 DEPred=-5.62D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00234 0.00314 0.00334 0.00474 Eigenvalues --- 0.00530 0.00986 0.01219 0.01363 0.01492 Eigenvalues --- 0.01784 0.01806 0.01916 0.02046 0.02062 Eigenvalues --- 0.02127 0.02145 0.02160 0.02164 0.02175 Eigenvalues --- 0.02178 0.02186 0.02202 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02456 Eigenvalues --- 0.02505 0.02666 0.02948 0.03820 0.04159 Eigenvalues --- 0.04687 0.04899 0.05016 0.05285 0.05505 Eigenvalues --- 0.05591 0.05683 0.05756 0.05906 0.06569 Eigenvalues --- 0.06750 0.07971 0.08903 0.09315 0.12368 Eigenvalues --- 0.13459 0.15031 0.15101 0.15898 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16010 Eigenvalues --- 0.16052 0.16088 0.16283 0.16344 0.16973 Eigenvalues --- 0.17903 0.18714 0.19866 0.20381 0.21913 Eigenvalues --- 0.22473 0.22752 0.23204 0.23677 0.23949 Eigenvalues --- 0.24120 0.24471 0.24741 0.24889 0.24992 Eigenvalues --- 0.25059 0.25531 0.25805 0.26135 0.26319 Eigenvalues --- 0.27495 0.28293 0.28894 0.29827 0.30867 Eigenvalues --- 0.31801 0.32778 0.33575 0.34324 0.34443 Eigenvalues --- 0.34488 0.34530 0.34675 0.34818 0.35146 Eigenvalues --- 0.35385 0.35401 0.35453 0.35489 0.35506 Eigenvalues --- 0.35583 0.35645 0.35833 0.35923 0.36373 Eigenvalues --- 0.37009 0.41018 0.41688 0.41867 0.42437 Eigenvalues --- 0.42736 0.43129 0.44257 0.45410 0.45753 Eigenvalues --- 0.46502 0.46700 0.47029 0.47522 0.47566 Eigenvalues --- 0.47752 0.48357 0.49702 0.50412 0.51869 Eigenvalues --- 0.52969 0.53627 0.55336 0.56545 0.60751 Eigenvalues --- 0.63254 0.64974 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.28094620D-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: 0.46105 0.53895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09568 A54 1.92703 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 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.270130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712726 2.562059 2 9 0 -3.569346 -1.145707 1.730542 3 9 0 -7.009919 -1.112719 -1.440168 4 8 0 -0.873815 0.292683 -1.257333 5 7 0 -2.132551 2.040588 0.733018 6 7 0 1.550751 -1.017046 0.228925 7 7 0 -1.825361 2.744010 -0.379311 8 7 0 -3.487080 3.761024 0.754710 9 7 0 8.663319 0.924563 -1.671490 10 6 0 -1.561680 -0.208908 -0.138296 11 6 0 -0.886405 -1.561308 0.255640 12 6 0 -1.439517 0.801500 1.027110 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805048 -2.512144 -0.941744 15 6 0 0.478816 -1.382255 0.865503 16 6 0 -3.969025 -0.908904 0.460815 17 6 0 -3.519361 -0.240508 -1.770140 18 6 0 2.652606 -0.967578 1.054378 19 6 0 -5.304029 -1.136675 0.169138 20 6 0 -4.850818 -0.454926 -2.114218 21 6 0 -3.124122 2.658676 1.393064 22 6 0 2.404561 -1.314507 2.360303 23 6 0 -5.722122 -0.899995 -1.132118 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667969 3.763305 -0.322874 26 6 0 5.112983 -0.515828 1.274673 27 6 0 4.036572 -0.219730 -0.866590 28 6 0 6.325376 -0.133911 0.724829 29 6 0 5.244005 0.163786 -1.428389 30 6 0 6.398409 0.209066 -0.633943 31 6 0 7.646694 0.603404 -1.205781 32 1 0 -1.526327 -2.011769 1.020300 33 1 0 -0.381740 1.026956 1.184766 34 1 0 -1.860919 0.400215 1.948564 35 1 0 -0.152378 -2.098512 -1.711911 36 1 0 -1.796674 -2.676632 -1.370938 37 1 0 -0.403209 -3.478145 -0.625107 38 1 0 -1.073600 1.247765 -1.313414 39 1 0 -2.815779 0.099172 -2.521705 40 1 0 -5.988856 -1.485956 0.932594 41 1 0 -5.210552 -0.283234 -3.122439 42 1 0 -3.537369 2.281090 2.318012 43 1 0 3.087670 -1.359735 3.196368 44 1 0 -2.682473 4.530207 -1.085298 45 1 0 5.078457 -0.778252 2.326748 46 1 0 3.139404 -0.256276 -1.473930 47 1 0 7.217706 -0.099715 1.340625 48 1 0 5.299194 0.428965 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074704 3.634819 6.201193 2.932761 0.000000 6 N 2.562362 5.337303 8.722390 3.130954 4.813517 7 N 5.929271 4.756350 6.548238 2.772250 1.351461 8 N 7.155216 5.003502 6.401661 4.786112 2.189776 9 N 9.352503 12.864600 15.806783 9.567012 11.116563 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146308 7.840275 3.023485 4.307278 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616167 3.612980 2.747031 3.659568 18 C 2.537943 6.261120 9.980392 4.400899 5.661278 19 C 6.536955 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111468 4.205522 1.341979 22 C 1.711924 6.009381 10.154641 5.139854 5.872828 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642543 11.141732 5.201617 6.621351 25 C 7.071424 5.396981 6.623933 4.017142 2.090296 26 C 4.702049 8.717075 12.437499 6.550305 7.702364 27 C 4.977345 8.090274 11.097360 4.952489 6.762091 28 C 6.077177 9.997035 13.545308 7.479258 8.732986 29 C 6.294781 9.453506 12.320237 6.121567 7.912499 30 C 6.766916 10.333555 13.497421 7.299373 8.831780 31 C 8.191442 11.725227 14.758602 8.526328 10.072640 32 H 2.767059 2.329900 6.077168 3.305130 4.107510 33 H 3.269229 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314332 6.347021 3.356146 2.059651 35 H 4.385579 4.943075 6.933361 2.538685 5.199126 36 H 4.784625 3.886551 5.443211 3.111496 5.176061 37 H 3.822163 4.584078 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850859 40 H 6.938582 2.570314 2.609957 5.841488 5.229477 41 H 8.361065 5.195079 2.599193 4.755796 5.453328 42 H 5.865805 3.476936 6.140071 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185410 6.699328 44 H 8.004505 6.397773 7.120065 4.610580 3.131596 45 H 4.432606 8.676115 12.666110 7.030083 7.904712 46 H 4.910273 7.487794 10.185449 4.056376 6.159522 47 H 6.775012 10.844659 14.532181 8.507413 9.611316 48 H 7.118726 9.942332 12.448695 6.294190 8.254972 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963199 2.254247 0.000000 9 N 7.613806 10.723456 12.710789 0.000000 10 C 3.236537 2.974448 4.501664 10.401252 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589695 2.429041 3.609086 10.457766 1.547261 13 C 4.676621 3.424649 4.417045 11.843388 1.535092 14 C 3.025818 5.383728 7.030213 10.099181 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317973 4.703921 12.941577 2.577641 17 C 5.505026 3.702890 4.731614 12.238661 2.548809 18 C 1.377645 5.990287 7.755336 6.865801 4.445027 19 C 6.856085 5.240386 5.256582 14.238097 3.867873 20 C 6.840058 4.732493 5.278709 13.591574 3.844895 21 C 6.059752 2.198949 1.324540 12.302130 3.606844 22 C 2.315221 6.470648 7.940427 7.774371 4.816266 23 C 7.400055 5.387972 5.502784 14.510714 4.332961 24 C 2.454967 6.712597 8.607651 5.395741 5.558476 25 C 6.399519 1.323683 1.353564 11.759052 4.127520 26 C 3.746238 7.842374 9.618883 4.833166 6.829481 27 C 2.831108 6.586612 8.664893 4.833638 5.645438 28 C 4.880870 8.714130 10.557258 3.511223 7.934499 29 C 4.216773 7.598293 9.692156 3.511351 6.936901 30 C 5.074217 8.609366 10.595644 2.591960 7.986451 31 C 6.468753 9.746029 11.737760 1.163423 9.305565 32 H 3.329288 4.966465 6.102478 10.940597 2.143339 33 H 2.970875 2.734713 4.159713 9.485872 2.161044 34 H 4.074957 3.303581 3.919787 11.141782 2.194438 35 H 2.799475 5.293838 7.179040 9.319717 2.834255 36 H 4.064362 5.510673 6.987079 11.066634 2.768446 37 H 3.256430 6.387343 7.988725 10.133147 3.502421 38 H 3.794127 1.917406 4.051974 9.748860 1.934172 39 H 5.280009 3.544849 4.959304 11.540096 2.710778 40 H 7.586877 6.078520 5.815611 15.075745 4.730490 41 H 7.581909 5.305514 5.861627 14.001726 4.714329 42 H 6.413342 3.228129 2.153288 12.907868 4.017074 43 H 3.359356 7.332399 8.683963 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919366 4.961068 45 H 4.111276 8.209250 9.820629 5.633536 7.105773 46 H 2.449959 5.903287 8.063239 5.652172 4.887367 47 H 5.847371 9.634418 11.394782 3.494535 8.903750 48 H 4.845004 7.779909 9.937678 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915309 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829797 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634696 6.129178 5.439541 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532587 24 C 4.943059 5.585574 7.055353 5.333666 3.585249 25 C 5.644480 3.479057 4.239466 6.575313 6.147462 26 C 6.174473 6.688191 8.337504 6.627282 4.732190 27 C 5.224456 5.883584 7.089629 5.357434 4.124226 28 C 7.366640 7.826872 9.445989 7.699117 5.980001 29 C 6.587399 7.148819 8.359952 6.632380 5.509919 30 C 7.549444 8.033876 9.461541 7.706460 6.310485 31 C 8.923873 9.358647 10.762270 9.011565 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410622 2.732650 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654899 4.951985 40 H 5.147713 5.092924 3.427759 5.606966 6.468851 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944146 6.408329 5.626688 43 H 4.947907 5.465532 7.199477 5.797005 3.498508 44 H 6.490803 4.462114 5.036971 7.289721 6.982591 45 H 6.362565 6.831446 8.593226 6.950183 4.863820 46 H 4.571833 5.323589 6.260964 4.575025 3.717459 47 H 8.306026 8.709649 10.421901 8.682949 6.876285 48 H 7.049859 7.605333 8.620278 6.948002 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308984 6.828984 4.544742 4.997702 22 C 6.662970 7.301157 1.373800 8.015934 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810361 1.470278 9.276801 9.178478 25 C 4.912887 4.341655 7.251662 5.585758 5.076142 26 C 9.126869 9.157732 2.511187 10.493893 10.524525 27 C 8.144111 7.609794 2.482893 9.442476 8.977617 28 C 10.326907 10.156529 3.780587 11.685777 11.535621 29 C 9.465710 8.779341 3.762906 10.747293 10.136992 30 C 10.484848 9.992759 4.273870 11.806906 11.365616 31 C 11.831718 11.212113 5.702387 13.139236 12.575100 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633514 5.471903 5.749081 34 H 2.893320 4.121859 4.800243 4.169340 5.116343 35 H 4.550022 3.846056 4.098695 5.568033 4.993853 36 H 3.346534 3.010269 5.347814 4.128540 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939514 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803309 7.103971 4.406798 5.371741 43 H 7.581784 8.340967 2.220627 8.923816 9.593779 44 H 5.799103 4.891739 7.954051 6.368651 5.532806 45 H 9.238815 9.539189 2.745818 10.610361 10.881967 46 H 7.395871 6.665369 2.671191 8.646753 8.018296 47 H 11.250413 11.179504 4.655670 12.619093 12.558320 48 H 9.814870 8.872286 4.630204 11.040456 10.194950 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078414 8.855044 0.000000 24 C 7.826007 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632858 7.949306 0.000000 26 C 8.828442 3.025232 11.105841 1.403814 9.022547 27 C 8.041567 3.778205 9.785978 1.403238 7.817357 28 C 9.876138 4.409237 12.213817 2.425990 9.857293 29 C 9.176635 4.960038 11.021585 2.426899 8.762308 30 C 10.039320 5.218966 12.181357 2.803782 9.743131 31 C 11.268923 6.623843 13.453285 4.232318 10.823898 32 H 4.950249 4.211136 4.844960 5.688421 6.038125 33 H 3.197899 3.824632 6.131946 4.666669 3.871360 34 H 2.646680 4.615638 5.107841 6.067944 4.137770 35 H 6.411160 4.871912 5.726661 4.901802 6.528286 36 H 6.153645 5.781688 4.315393 6.398607 6.582582 37 H 7.009776 4.634390 5.932516 5.354972 7.593358 38 H 3.677001 5.670894 5.123914 5.636886 3.138650 39 H 4.687382 7.285907 3.372849 7.435449 4.275813 40 H 5.059319 8.515703 2.162760 9.990762 6.337132 41 H 5.779083 9.440018 2.145572 9.850985 5.538662 42 H 1.081144 6.945260 5.176470 8.215614 3.150730 43 H 7.614847 1.080596 9.826473 2.948716 8.471009 44 H 3.136871 8.480021 6.223242 8.510753 1.081498 45 H 8.942401 2.727345 11.341563 2.165877 9.362337 46 H 7.479863 4.044896 8.891447 2.147419 7.155944 47 H 10.703499 5.067724 13.198259 3.408812 10.743218 48 H 9.534985 5.902241 11.182547 3.410022 8.901794 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810505 6.141466 8.078545 7.521071 8.394646 33 H 5.707911 5.028297 6.822357 6.262799 7.067324 34 H 7.066015 6.564284 8.294470 7.870175 8.655772 35 H 6.256884 4.668157 7.194349 5.858269 7.028495 36 H 7.707897 6.349606 8.765008 7.592261 8.719507 37 H 6.543153 5.512462 7.634139 6.767565 7.736770 38 H 6.934138 5.335453 7.797968 6.410957 7.574398 39 H 8.812263 7.056616 9.703351 8.133857 9.406221 40 H 11.149394 10.263995 12.389976 11.596251 12.600455 41 H 11.223372 9.518519 12.161472 10.600349 11.882885 42 H 9.150950 8.588386 10.278336 9.779111 10.570100 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581287 8.231361 10.303975 9.056070 10.066698 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387483 3.251304 0.000000 34 H 10.019276 2.606011 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526611 1.776005 37 H 9.044178 2.473664 4.855104 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461028 3.493568 39 H 10.556953 4.320249 4.530260 4.581014 3.546729 40 H 13.959452 4.494256 6.149639 4.650774 6.436856 41 H 13.029524 5.807205 6.601972 6.115736 5.556073 42 H 11.845464 4.914976 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666867 5.398423 5.927470 44 H 11.051063 6.969051 4.766480 5.190001 7.122776 45 H 4.580784 6.844818 5.863160 7.048882 6.739101 46 H 4.596371 5.574225 4.594975 6.094889 3.779721 47 H 2.676302 8.956376 7.684092 9.112681 8.223825 48 H 2.676193 8.049180 6.786238 8.418459 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411311 0.000000 40 H 4.929337 6.131452 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300650 42 H 6.420077 7.187051 4.508345 5.357641 4.703170 43 H 6.815520 5.592634 6.667335 8.347184 9.355422 44 H 7.266688 8.339095 3.662640 4.659947 7.155296 45 H 8.033937 6.786127 7.429894 9.305715 11.177205 46 H 5.498508 4.863233 4.476305 6.057093 9.519905 47 H 9.759719 8.564825 8.809392 10.753045 13.285384 48 H 7.824554 7.156776 6.530030 8.121785 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485546 7.610405 0.000000 44 H 5.806060 4.167960 9.290782 0.000000 45 H 11.653428 9.142871 2.248909 10.002691 0.000000 46 H 8.511173 8.086800 4.799164 7.546900 4.298550 47 H 13.206598 11.058714 4.699854 11.195304 2.451375 48 H 10.553490 10.223773 6.348142 9.081262 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798653404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1449 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2306 1073. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000456 -0.000003156 -0.000002098 2 9 0.000000307 -0.000002292 -0.000000815 3 9 -0.000000164 0.000001453 -0.000000252 4 8 -0.000000194 0.000001518 0.000000564 5 7 -0.000000004 -0.000001110 0.000002999 6 7 0.000000094 -0.000000204 -0.000001358 7 7 -0.000000112 0.000000353 0.000003639 8 7 -0.000000057 -0.000001135 0.000005253 9 7 -0.000000265 0.000002399 0.000000009 10 6 -0.000000018 0.000000053 0.000000104 11 6 0.000000069 -0.000000356 -0.000001681 12 6 0.000000109 -0.000001419 0.000001344 13 6 -0.000000034 0.000000450 0.000000019 14 6 -0.000000036 0.000001106 -0.000002856 15 6 0.000000184 -0.000001097 -0.000001631 16 6 0.000000096 -0.000000776 -0.000000379 17 6 -0.000000255 0.000002001 0.000000298 18 6 0.000000196 -0.000001261 -0.000001464 19 6 0.000000073 -0.000000449 -0.000000538 20 6 -0.000000296 0.000002381 0.000000247 21 6 0.000000094 -0.000001730 0.000003811 22 6 0.000000383 -0.000002816 -0.000001857 23 6 -0.000000111 0.000001149 -0.000000162 24 6 0.000000080 -0.000000471 -0.000001136 25 6 -0.000000257 0.000000288 0.000005205 26 6 0.000000179 -0.000001398 -0.000001244 27 6 -0.000000103 0.000001222 -0.000000744 28 6 0.000000125 -0.000000675 -0.000000874 29 6 -0.000000276 0.000001952 -0.000000482 30 6 -0.000000118 0.000001025 -0.000000547 31 6 -0.000000169 0.000001776 -0.000000247 32 1 0.000000216 -0.000001336 -0.000002152 33 1 0.000000117 -0.000001478 0.000001429 34 1 0.000000266 -0.000002503 0.000000890 35 1 -0.000000156 0.000002073 -0.000002453 36 1 -0.000000089 0.000001587 -0.000002920 37 1 0.000000052 0.000000734 -0.000004105 38 1 -0.000000221 0.000001559 0.000001790 39 1 -0.000000370 0.000002953 0.000000629 40 1 0.000000194 -0.000001418 -0.000000852 41 1 -0.000000431 0.000003604 0.000000508 42 1 0.000000258 -0.000003031 0.000003419 43 1 0.000000489 -0.000003831 -0.000001996 44 1 -0.000000342 0.000001183 0.000006069 45 1 0.000000400 -0.000002673 -0.000001577 46 1 -0.000000189 0.000001922 -0.000000646 47 1 0.000000200 -0.000001383 -0.000001037 48 1 -0.000000371 0.000003256 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 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 22 23 24 25 26 27 28 39 DE= -1.55D-11 DEPred=-4.27D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00234 0.00328 0.00337 0.00484 Eigenvalues --- 0.00519 0.00986 0.01219 0.01364 0.01494 Eigenvalues --- 0.01787 0.01810 0.01920 0.02046 0.02062 Eigenvalues --- 0.02127 0.02147 0.02160 0.02165 0.02176 Eigenvalues --- 0.02179 0.02186 0.02202 0.02209 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02457 Eigenvalues --- 0.02505 0.02681 0.02950 0.03833 0.04426 Eigenvalues --- 0.04713 0.04898 0.05037 0.05324 0.05504 Eigenvalues --- 0.05591 0.05683 0.05787 0.05911 0.06618 Eigenvalues --- 0.06761 0.07977 0.08908 0.09316 0.12375 Eigenvalues --- 0.13556 0.15029 0.15065 0.15897 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16009 Eigenvalues --- 0.16053 0.16090 0.16298 0.16348 0.17021 Eigenvalues --- 0.17913 0.18721 0.19817 0.20306 0.21913 Eigenvalues --- 0.22472 0.22753 0.23184 0.23648 0.23969 Eigenvalues --- 0.24124 0.24466 0.24741 0.24889 0.24993 Eigenvalues --- 0.25055 0.25547 0.25787 0.26129 0.26294 Eigenvalues --- 0.27503 0.28311 0.28903 0.29863 0.30861 Eigenvalues --- 0.31792 0.32789 0.33640 0.34347 0.34444 Eigenvalues --- 0.34491 0.34534 0.34667 0.34821 0.35135 Eigenvalues --- 0.35384 0.35400 0.35453 0.35490 0.35505 Eigenvalues --- 0.35584 0.35652 0.35834 0.35925 0.36369 Eigenvalues --- 0.37025 0.41036 0.41709 0.41873 0.42427 Eigenvalues --- 0.42728 0.43140 0.44173 0.45419 0.45754 Eigenvalues --- 0.46500 0.46704 0.47023 0.47522 0.47559 Eigenvalues --- 0.47748 0.48354 0.49728 0.50400 0.51862 Eigenvalues --- 0.52929 0.53626 0.55319 0.56560 0.60795 Eigenvalues --- 0.63129 0.64907 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.02097034D-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: 0.66300 0.33700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000958 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 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0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 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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=-2.367181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712740 2.562054 2 9 0 -3.569342 -1.145700 1.730546 3 9 0 -7.009924 -1.112713 -1.440154 4 8 0 -0.873816 0.292676 -1.257342 5 7 0 -2.132543 2.040587 0.733011 6 7 0 1.550750 -1.017049 0.228923 7 7 0 -1.825359 2.744004 -0.379323 8 7 0 -3.487065 3.761029 0.754707 9 7 0 8.663314 0.924584 -1.671478 10 6 0 -1.561680 -0.208911 -0.138301 11 6 0 -0.886407 -1.561312 0.255636 12 6 0 -1.439510 0.801498 1.027103 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512149 -0.941748 15 6 0 0.478815 -1.382262 0.865499 16 6 0 -3.969024 -0.908900 0.460819 17 6 0 -3.519366 -0.240512 -1.770139 18 6 0 2.652604 -0.967584 1.054377 19 6 0 -5.304030 -1.136668 0.169147 20 6 0 -4.850824 -0.454927 -2.114213 21 6 0 -3.124106 2.658682 1.393063 22 6 0 2.404559 -1.314518 2.360301 23 6 0 -5.722126 -0.899991 -1.132108 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667963 3.763303 -0.322883 26 6 0 5.112980 -0.515831 1.274675 27 6 0 4.036570 -0.219724 -0.866587 28 6 0 6.325373 -0.133908 0.724834 29 6 0 5.244002 0.163797 -1.428383 30 6 0 6.398406 0.209076 -0.633936 31 6 0 7.646690 0.603420 -1.205772 32 1 0 -1.526330 -2.011772 1.020295 33 1 0 -0.381732 1.026952 1.184754 34 1 0 -1.860909 0.400215 1.948560 35 1 0 -0.152379 -2.098519 -1.711915 36 1 0 -1.796677 -2.676635 -1.370942 37 1 0 -0.403214 -3.478150 -0.625110 38 1 0 -1.073601 1.247758 -1.313425 39 1 0 -2.815785 0.099164 -2.521707 40 1 0 -5.988855 -1.485946 0.932606 41 1 0 -5.210561 -0.283238 -3.122433 42 1 0 -3.537347 2.281101 2.318016 43 1 0 3.087667 -1.359749 3.196365 44 1 0 -2.682471 4.530201 -1.085310 45 1 0 5.078454 -0.778260 2.326749 46 1 0 3.139402 -0.256269 -1.473927 47 1 0 7.217703 -0.099714 1.340631 48 1 0 5.299191 0.428982 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074708 3.634816 6.201193 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130955 4.813511 7 N 5.929279 4.756346 6.548232 2.772249 1.351461 8 N 7.155220 5.003501 6.401664 4.786114 2.189777 9 N 9.352503 12.864592 15.806787 9.567010 11.116545 10 C 3.860816 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671456 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080397 6.380226 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261114 9.980391 4.400902 5.661272 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958105 3.845186 6.111474 4.205524 1.341979 22 C 1.711924 6.009374 10.154638 5.139859 5.872827 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642536 11.141733 5.201619 6.621342 25 C 7.071430 5.396977 6.623930 4.017142 2.090296 26 C 4.702049 8.717068 12.437499 6.550307 7.702356 27 C 4.977345 8.090267 11.097362 4.952488 6.762077 28 C 6.077177 9.997027 13.545308 7.479259 8.732974 29 C 6.294781 9.453499 12.320241 6.121566 7.912483 30 C 6.766916 10.333547 13.497423 7.299373 8.831765 31 C 8.191442 11.725219 14.758604 8.526327 10.072623 32 H 2.767058 2.329900 6.077164 3.305130 4.107510 33 H 3.269237 3.896044 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943079 6.933368 2.538684 5.199126 36 H 4.784623 3.886557 5.443215 3.111492 5.176061 37 H 3.822158 4.584081 7.064574 3.852312 5.940668 38 H 5.207322 4.606855 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325363 3.850861 40 H 6.938576 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453329 42 H 5.865803 3.476940 6.140082 4.881742 2.131563 43 H 2.446002 6.819840 11.113941 6.185416 6.699328 44 H 8.004513 6.397768 7.120059 4.610580 3.131596 45 H 4.432606 8.676108 12.666109 7.030088 7.904707 46 H 4.910273 7.487788 10.185453 4.056374 6.159507 47 H 6.775012 10.844651 14.532181 8.507415 9.611305 48 H 7.118726 9.942326 12.448700 6.294186 8.254953 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613806 10.723443 12.710764 0.000000 10 C 3.236535 2.974446 4.501666 10.401248 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589688 2.429041 3.609086 10.457751 1.547261 13 C 4.676620 3.424645 4.417048 11.843386 1.535092 14 C 3.025821 5.383725 7.030215 10.099187 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525701 4.317968 4.703922 12.941573 2.577641 17 C 5.505028 3.702886 4.731619 12.238663 2.548810 18 C 1.377645 5.990287 7.755329 6.865801 4.445026 19 C 6.856083 5.240380 5.256584 14.238095 3.867873 20 C 6.840059 4.732488 5.278714 13.591579 3.844896 21 C 6.059744 2.198949 1.324540 12.302105 3.606846 22 C 2.315221 6.470653 7.940425 7.774371 4.816267 23 C 7.400056 5.387966 5.502787 14.510716 4.332961 24 C 2.454967 6.712593 8.607639 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759034 4.127519 26 C 3.746239 7.842372 9.618871 4.833165 6.829479 27 C 2.831108 6.586602 8.664876 4.833638 5.645434 28 C 4.880870 8.714125 10.557243 3.511223 7.934496 29 C 4.216773 7.598280 9.692136 3.511351 6.936896 30 C 5.074217 8.609356 10.595624 2.591960 7.986447 31 C 6.468753 9.746017 11.737738 1.163423 9.305561 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970865 2.734714 4.159712 9.485853 2.161044 34 H 4.074948 3.303581 3.919787 11.141765 2.194438 35 H 2.799478 5.293835 7.179043 9.319723 2.834256 36 H 4.064365 5.510668 6.987082 11.066640 2.768445 37 H 3.256435 6.387340 7.988726 10.133158 3.502421 38 H 3.794127 1.917404 4.051976 9.748855 1.934172 39 H 5.280012 3.544846 4.959311 11.540101 2.710778 40 H 7.586875 6.078514 5.815611 15.075741 4.730490 41 H 7.581912 5.305510 5.861633 14.001732 4.714329 42 H 6.413331 3.228129 2.153288 12.907840 4.017077 43 H 3.359356 7.332405 8.683961 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919350 4.961066 45 H 4.111276 8.209252 9.820621 5.633535 7.105773 46 H 2.449959 5.903274 8.063223 5.652172 4.887362 47 H 5.847371 9.634414 11.394766 3.494536 8.903747 48 H 4.845004 7.779892 9.937655 3.494976 7.277143 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458228 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585565 7.055352 5.333670 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688182 8.337503 6.627285 4.732190 27 C 5.224456 5.883571 7.089628 5.357439 4.124226 28 C 7.366640 7.826861 9.445988 7.699121 5.980001 29 C 6.587399 7.148805 8.359951 6.632386 5.509919 30 C 7.549444 8.033863 9.461539 7.706465 6.310485 31 C 8.923874 9.358633 10.762268 9.011571 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191542 3.542467 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223022 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468848 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944154 6.408334 5.626685 43 H 4.947907 5.465531 7.199475 5.797004 3.498508 44 H 6.490802 4.462114 5.036968 7.289719 6.982592 45 H 6.362566 6.831441 8.593225 6.950185 4.863821 46 H 4.571833 5.323576 6.260963 4.575032 3.717459 47 H 8.306026 8.709639 10.421900 8.682952 6.876285 48 H 7.049860 7.605317 8.620277 6.948009 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826401 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782936 4.308991 6.828975 4.544746 4.997709 22 C 6.662966 7.301158 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810363 1.470278 9.276799 9.178480 25 C 4.912883 4.341655 7.251660 5.585755 5.076141 26 C 9.126865 9.157734 2.511187 10.493890 10.524527 27 C 8.144109 7.609797 2.482893 9.442475 8.977621 28 C 10.326903 10.156532 3.780587 11.685774 11.535624 29 C 9.465707 8.779344 3.762906 10.747292 10.136997 30 C 10.484844 9.992762 4.273870 11.806904 11.365619 31 C 11.831714 11.212116 5.702387 13.139233 12.575104 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140080 4.492505 3.633507 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346540 3.010268 5.347816 4.128547 3.849188 37 H 4.527172 4.637219 4.296702 5.489205 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803318 7.103959 4.406807 5.371752 43 H 7.581779 8.340968 2.220628 8.923810 9.593778 44 H 5.799099 4.891736 7.954051 6.368645 5.532802 45 H 9.238811 9.539192 2.745819 10.610357 10.881969 46 H 7.395869 6.665371 2.671191 8.646753 8.018300 47 H 11.250409 11.179506 4.655670 12.619090 12.558322 48 H 9.814868 8.872288 4.630204 11.040455 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825993 2.538496 9.812600 0.000000 25 C 2.091106 7.662520 5.632855 7.949300 0.000000 26 C 8.828428 3.025232 11.105841 1.403814 9.022542 27 C 8.041550 3.778205 9.785980 1.403238 7.817345 28 C 9.876120 4.409237 12.213817 2.425990 9.857284 29 C 9.176614 4.960038 11.021587 2.426899 8.762292 30 C 10.039300 5.218966 12.181358 2.803782 9.743117 31 C 11.268900 6.623843 13.453286 4.232318 10.823882 32 H 4.950251 4.211136 4.844956 5.688422 6.038124 33 H 3.197897 3.824633 6.131946 4.666657 3.871361 34 H 2.646680 4.615632 5.107841 6.067932 4.137770 35 H 6.411163 4.871912 5.726667 4.901806 6.528286 36 H 6.153649 5.781688 4.315397 6.398610 6.582580 37 H 7.009778 4.634390 5.932518 5.354978 7.593357 38 H 3.677003 5.670901 5.123912 5.636887 3.138651 39 H 4.687389 7.285910 3.372849 7.435453 4.275815 40 H 5.059322 8.515697 2.162760 9.990759 6.337127 41 H 5.779091 9.440019 2.145572 9.850989 5.538661 42 H 1.081144 6.945251 5.176481 8.215597 3.150730 43 H 7.614842 1.080596 9.826470 2.948716 8.471013 44 H 3.136871 8.480026 6.223236 8.510749 1.081498 45 H 8.942390 2.727346 11.341562 2.165877 9.362336 46 H 7.479846 4.044896 8.891450 2.147419 7.155931 47 H 10.703481 5.067724 13.198259 3.408812 10.743210 48 H 9.534963 5.902241 11.182550 3.410022 8.901775 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707901 5.028280 6.822344 6.262780 7.067307 34 H 7.066003 6.564270 8.294456 7.870159 8.655756 35 H 6.256887 4.668163 7.194353 5.858276 7.028501 36 H 7.707900 6.349611 8.765012 7.592267 8.719512 37 H 6.543159 5.512471 7.634146 6.767576 7.736779 38 H 6.934140 5.335449 7.797969 6.410951 7.574395 39 H 8.812268 7.056620 9.703356 8.133862 9.406226 40 H 11.149389 10.263993 12.389971 11.596249 12.600452 41 H 11.223376 9.518524 12.161477 10.600355 11.882891 42 H 9.150931 8.588366 10.278314 9.779088 10.570075 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581285 8.231351 10.303969 9.056056 10.066687 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387465 3.251307 0.000000 34 H 10.019259 2.606013 1.778809 0.000000 35 H 8.269349 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044189 2.473664 4.855103 4.877537 1.774104 38 H 8.744727 4.034321 2.601602 3.461029 3.493567 39 H 10.556958 4.320246 4.530261 4.581016 3.546732 40 H 13.959448 4.494253 6.149639 4.650774 6.436862 41 H 13.029530 5.807201 6.601973 6.115737 5.556078 42 H 11.845437 4.914980 3.579814 2.546501 6.846854 43 H 6.634571 5.142896 4.666868 5.398417 5.927470 44 H 11.051049 6.969049 4.766481 5.190001 7.122775 45 H 4.580784 6.844819 5.863155 7.048872 6.739103 46 H 4.596371 5.574225 4.594957 6.094875 3.779728 47 H 2.676302 8.956377 7.684080 9.112667 8.223829 48 H 2.676193 8.049181 6.786217 8.418442 6.057733 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929344 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420085 7.187054 4.508348 5.357650 4.703179 43 H 6.815519 5.592634 6.667342 8.347187 9.355415 44 H 7.266684 8.339094 3.662640 4.659946 7.155290 45 H 8.033939 6.786131 7.429899 9.305720 11.177199 46 H 5.498513 4.863244 4.476299 6.057097 9.519904 47 H 9.759722 8.564832 8.809393 10.753050 13.285378 48 H 7.824561 7.156788 6.530022 8.121789 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242913 0.000000 43 H 10.485546 7.610394 0.000000 44 H 5.806057 4.167960 9.290789 0.000000 45 H 11.653431 9.142855 2.248910 10.002693 0.000000 46 H 8.511179 8.086782 4.799164 7.546888 4.298550 47 H 13.206602 11.058691 4.699855 11.195300 2.451375 48 H 10.553497 10.223749 6.348142 9.081244 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801067872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2332 1794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000423 -0.000003137 -0.000002042 2 9 0.000000286 -0.000002310 -0.000000779 3 9 -0.000000088 0.000001469 -0.000000234 4 8 -0.000000167 0.000001415 0.000000613 5 7 0.000000035 -0.000001175 0.000003102 6 7 0.000000185 -0.000000266 -0.000001328 7 7 -0.000000028 0.000000550 0.000003484 8 7 0.000000153 -0.000001313 0.000005165 9 7 -0.000000355 0.000002356 0.000000044 10 6 0.000000076 0.000000101 0.000000002 11 6 0.000000125 -0.000000429 -0.000001717 12 6 0.000000190 -0.000001430 0.000001268 13 6 0.000000038 0.000000466 0.000000042 14 6 -0.000000033 0.000001101 -0.000002858 15 6 0.000000181 -0.000001034 -0.000001656 16 6 0.000000001 -0.000000811 -0.000000290 17 6 -0.000000360 0.000002034 0.000000145 18 6 0.000000167 -0.000001169 -0.000001495 19 6 0.000000045 -0.000000442 -0.000000594 20 6 -0.000000316 0.000002356 0.000000305 21 6 -0.000000208 -0.000001530 0.000003789 22 6 0.000000414 -0.000002825 -0.000001908 23 6 -0.000000129 0.000001126 -0.000000199 24 6 0.000000094 -0.000000468 -0.000001125 25 6 -0.000000392 0.000000319 0.000005334 26 6 0.000000068 -0.000001392 -0.000001293 27 6 -0.000000152 0.000001167 -0.000000610 28 6 0.000000067 -0.000000720 -0.000000728 29 6 -0.000000413 0.000001928 -0.000000547 30 6 -0.000000235 0.000000971 -0.000000503 31 6 0.000000224 0.000001915 -0.000000418 32 1 0.000000204 -0.000001350 -0.000002116 33 1 0.000000167 -0.000001491 0.000001434 34 1 0.000000219 -0.000002518 0.000000916 35 1 -0.000000156 0.000002087 -0.000002444 36 1 -0.000000102 0.000001588 -0.000002925 37 1 0.000000053 0.000000730 -0.000004104 38 1 -0.000000287 0.000001580 0.000001843 39 1 -0.000000335 0.000002982 0.000000652 40 1 0.000000208 -0.000001422 -0.000000858 41 1 -0.000000419 0.000003604 0.000000540 42 1 0.000000250 -0.000003073 0.000003432 43 1 0.000000500 -0.000003837 -0.000002009 44 1 -0.000000307 0.000001155 0.000006098 45 1 0.000000375 -0.000002667 -0.000001589 46 1 -0.000000181 0.000001923 -0.000000654 47 1 0.000000251 -0.000001362 -0.000001047 48 1 -0.000000334 0.000003250 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000054 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 22 23 24 25 26 27 40 DE= 2.46D-11 DEPred=-2.37D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00233 0.00328 0.00352 0.00477 Eigenvalues --- 0.00531 0.00987 0.01216 0.01365 0.01493 Eigenvalues --- 0.01789 0.01811 0.01921 0.02046 0.02062 Eigenvalues --- 0.02127 0.02147 0.02160 0.02165 0.02176 Eigenvalues --- 0.02180 0.02186 0.02202 0.02209 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02457 Eigenvalues --- 0.02505 0.02676 0.02951 0.03831 0.04204 Eigenvalues --- 0.04697 0.04900 0.05038 0.05329 0.05513 Eigenvalues --- 0.05591 0.05683 0.05760 0.05911 0.06591 Eigenvalues --- 0.06754 0.07977 0.08903 0.09313 0.12369 Eigenvalues --- 0.13379 0.14984 0.15079 0.15894 0.15995 Eigenvalues --- 0.15999 0.16003 0.16006 0.16007 0.16010 Eigenvalues --- 0.16052 0.16090 0.16285 0.16348 0.17000 Eigenvalues --- 0.17900 0.18695 0.19836 0.20285 0.21909 Eigenvalues --- 0.22470 0.22755 0.23203 0.23675 0.23954 Eigenvalues --- 0.24130 0.24455 0.24733 0.24888 0.24993 Eigenvalues --- 0.25057 0.25533 0.25807 0.26135 0.26307 Eigenvalues --- 0.27500 0.28332 0.28878 0.29808 0.30842 Eigenvalues --- 0.31791 0.32792 0.33612 0.34335 0.34443 Eigenvalues --- 0.34492 0.34533 0.34673 0.34821 0.35130 Eigenvalues --- 0.35383 0.35401 0.35451 0.35489 0.35505 Eigenvalues --- 0.35585 0.35652 0.35830 0.35927 0.36360 Eigenvalues --- 0.37021 0.41029 0.41703 0.41863 0.42426 Eigenvalues --- 0.42717 0.43137 0.44138 0.45406 0.45752 Eigenvalues --- 0.46507 0.46701 0.47043 0.47520 0.47567 Eigenvalues --- 0.47748 0.48351 0.49718 0.50477 0.51858 Eigenvalues --- 0.52941 0.53613 0.55348 0.56555 0.60762 Eigenvalues --- 0.63067 0.64864 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.00932730D-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: 0.43988 0.56012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 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D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-4.450164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712725 2.562058 2 9 0 -3.569345 -1.145706 1.730543 3 9 0 -7.009919 -1.112720 -1.440165 4 8 0 -0.873815 0.292683 -1.257335 5 7 0 -2.132552 2.040588 0.733017 6 7 0 1.550752 -1.017045 0.228924 7 7 0 -1.825364 2.744010 -0.379313 8 7 0 -3.487081 3.761024 0.754710 9 7 0 8.663320 0.924562 -1.671489 10 6 0 -1.561680 -0.208907 -0.138297 11 6 0 -0.886405 -1.561308 0.255639 12 6 0 -1.439517 0.801501 1.027109 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805047 -2.512143 -0.941745 15 6 0 0.478816 -1.382254 0.865502 16 6 0 -3.969024 -0.908903 0.460815 17 6 0 -3.519362 -0.240508 -1.770140 18 6 0 2.652606 -0.967578 1.054378 19 6 0 -5.304029 -1.136675 0.169140 20 6 0 -4.850819 -0.454927 -2.114217 21 6 0 -3.124122 2.658677 1.393064 22 6 0 2.404561 -1.314506 2.360303 23 6 0 -5.722122 -0.899995 -1.132116 24 6 0 3.949584 -0.565401 0.490622 25 6 0 -2.667972 3.763304 -0.322875 26 6 0 5.112984 -0.515831 1.274673 27 6 0 4.036573 -0.219728 -0.866589 28 6 0 6.325377 -0.133914 0.724830 29 6 0 5.244005 0.163787 -1.428388 30 6 0 6.398410 0.209065 -0.633942 31 6 0 7.646696 0.603403 -1.205780 32 1 0 -1.526327 -2.011769 1.020298 33 1 0 -0.381740 1.026957 1.184764 34 1 0 -1.860917 0.400215 1.948564 35 1 0 -0.152377 -2.098511 -1.711912 36 1 0 -1.796673 -2.676632 -1.370939 37 1 0 -0.403208 -3.478144 -0.625108 38 1 0 -1.073602 1.247765 -1.313416 39 1 0 -2.815781 0.099171 -2.521705 40 1 0 -5.988855 -1.485956 0.932597 41 1 0 -5.210554 -0.283236 -3.122438 42 1 0 -3.537367 2.281091 2.318013 43 1 0 3.087669 -1.359734 3.196368 44 1 0 -2.682478 4.530205 -1.085300 45 1 0 5.078457 -0.778257 2.326747 46 1 0 3.139404 -0.256272 -1.473929 47 1 0 7.217707 -0.099720 1.340625 48 1 0 5.299195 0.428969 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074703 3.634817 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813518 7 N 5.929271 4.756348 6.548236 2.772250 1.351461 8 N 7.155215 5.003500 6.401659 4.786112 2.189777 9 N 9.352503 12.864600 15.806786 9.567014 11.116565 10 C 3.860814 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919260 14 C 3.916591 4.080394 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738472 3.485143 17 C 6.259294 3.616167 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958102 3.845184 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141732 5.201619 6.621352 25 C 7.071423 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550307 7.702367 27 C 4.977345 8.090272 11.097361 4.952490 6.762090 28 C 6.077177 9.997034 13.545309 7.479260 8.732988 29 C 6.294781 9.453505 12.320239 6.121569 7.912500 30 C 6.766916 10.333554 13.497423 7.299375 8.831782 31 C 8.191442 11.725226 14.758604 8.526330 10.072642 32 H 2.767059 2.329900 6.077166 3.305130 4.107509 33 H 3.269229 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314331 6.347021 3.356147 2.059651 35 H 4.385580 4.943076 6.933362 2.538685 5.199126 36 H 4.784625 3.886552 5.443211 3.111495 5.176061 37 H 3.822163 4.584079 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476936 6.140072 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185411 6.699328 44 H 8.004506 6.397770 7.120062 4.610580 3.131596 45 H 4.432606 8.676114 12.666110 7.030086 7.904715 46 H 4.910273 7.487792 10.185451 4.056377 6.159521 47 H 6.775012 10.844658 14.532182 8.507415 9.611319 48 H 7.118726 9.942332 12.448697 6.294191 8.254971 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963200 2.254247 0.000000 9 N 7.613806 10.723460 12.710792 0.000000 10 C 3.236537 2.974447 4.501664 10.401253 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589695 2.429041 3.609086 10.457767 1.547261 13 C 4.676621 3.424647 4.417045 11.843389 1.535092 14 C 3.025818 5.383728 7.030213 10.099181 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525703 4.317971 4.703920 12.941578 2.577641 17 C 5.505027 3.702888 4.731614 12.238664 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856085 5.240384 5.256581 14.238098 3.867873 20 C 6.840059 4.732491 5.278708 13.591577 3.844895 21 C 6.059752 2.198949 1.324540 12.302131 3.606845 22 C 2.315221 6.470649 7.940427 7.774371 4.816266 23 C 7.400056 5.387969 5.502783 14.510716 4.332961 24 C 2.454967 6.712600 8.607652 5.395741 5.558476 25 C 6.399520 1.323683 1.353564 11.759057 4.127519 26 C 3.746238 7.842378 9.618886 4.833166 6.829482 27 C 2.831108 6.586614 8.664893 4.833638 5.645438 28 C 4.880870 8.714135 10.557261 3.511224 7.934500 29 C 4.216773 7.598295 9.692157 3.511352 6.936901 30 C 5.074217 8.609369 10.595646 2.591960 7.986452 31 C 6.468753 9.746033 11.737763 1.163423 9.305566 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970875 2.734713 4.159713 9.485872 2.161044 34 H 4.074957 3.303581 3.919787 11.141782 2.194438 35 H 2.799476 5.293837 7.179041 9.319717 2.834255 36 H 4.064363 5.510671 6.987079 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133147 3.502421 38 H 3.794129 1.917405 4.051975 9.748863 1.934172 39 H 5.280010 3.544848 4.959305 11.540100 2.710778 40 H 7.586877 6.078517 5.815609 15.075745 4.730490 41 H 7.581910 5.305513 5.861627 14.001729 4.714329 42 H 6.413341 3.228129 2.153288 12.907868 4.017075 43 H 3.359356 7.332400 8.683962 7.746091 5.836167 44 H 7.100662 2.103225 2.150503 11.919372 4.961067 45 H 4.111276 8.209255 9.820633 5.633536 7.105775 46 H 2.449959 5.903286 8.063238 5.652172 4.887366 47 H 5.847371 9.634424 11.394786 3.494536 8.903751 48 H 4.845004 7.779909 9.937678 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074185 5.089012 2.797976 5.178116 6.532586 24 C 4.943059 5.585574 7.055353 5.333666 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688192 8.337505 6.627282 4.732190 27 C 5.224456 5.883583 7.089629 5.357434 4.124226 28 C 7.366640 7.826873 9.445990 7.699117 5.980001 29 C 6.587399 7.148818 8.359953 6.632380 5.509919 30 C 7.549444 8.033876 9.461542 7.706460 6.310485 31 C 8.923874 9.358648 10.762272 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944147 6.408330 5.626688 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362565 6.831448 8.593227 6.950182 4.863821 46 H 4.571833 5.323587 6.260964 4.575027 3.717459 47 H 8.306026 8.709651 10.421902 8.682948 6.876285 48 H 7.049859 7.605332 8.620279 6.948003 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828984 4.544742 4.997703 22 C 6.662969 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251664 5.585756 5.076141 26 C 9.126869 9.157734 2.511187 10.493893 10.524526 27 C 8.144111 7.609796 2.482893 9.442476 8.977619 28 C 10.326907 10.156531 3.780587 11.685777 11.535623 29 C 9.465710 8.779343 3.762906 10.747293 10.136994 30 C 10.484848 9.992761 4.273870 11.806906 11.365618 31 C 11.831718 11.212116 5.702388 13.139236 12.575103 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633514 5.471903 5.749081 34 H 2.893320 4.121860 4.800242 4.169340 5.116343 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803310 7.103970 4.406799 5.371743 43 H 7.581782 8.340967 2.220627 8.923814 9.593779 44 H 5.799101 4.891736 7.954054 6.368647 5.532803 45 H 9.238814 9.539191 2.745819 10.610360 10.881969 46 H 7.395871 6.665370 2.671191 8.646753 8.018298 47 H 11.250414 11.179506 4.655670 12.619094 12.558322 48 H 9.814870 8.872288 4.630204 11.040456 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078414 8.855043 0.000000 24 C 7.826007 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949309 0.000000 26 C 8.828444 3.025232 11.105842 1.403814 9.022551 27 C 8.041567 3.778205 9.785979 1.403238 7.817359 28 C 9.876139 4.409237 12.213818 2.425990 9.857298 29 C 9.176634 4.960038 11.021586 2.426899 8.762310 30 C 10.039321 5.218966 12.181359 2.803782 9.743135 31 C 11.268924 6.623844 13.453287 4.232318 10.823903 32 H 4.950249 4.211136 4.844958 5.688421 6.038124 33 H 3.197899 3.824632 6.131946 4.666669 3.871360 34 H 2.646680 4.615636 5.107841 6.067943 4.137770 35 H 6.411161 4.871913 5.726662 4.901802 6.528286 36 H 6.153645 5.781688 4.315393 6.398607 6.582581 37 H 7.009776 4.634391 5.932516 5.354972 7.593357 38 H 3.677002 5.670896 5.123913 5.636889 3.138650 39 H 4.687384 7.285908 3.372849 7.435451 4.275813 40 H 5.059318 8.515701 2.162760 9.990762 6.337129 41 H 5.779084 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945258 5.176472 8.215613 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471009 44 H 3.136871 8.480023 6.223239 8.510756 1.081498 45 H 8.942404 2.727345 11.341564 2.165877 9.362342 46 H 7.479862 4.044896 8.891449 2.147419 7.155944 47 H 10.703501 5.067724 13.198260 3.408812 10.743224 48 H 9.534984 5.902241 11.182548 3.410022 8.901796 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521071 8.394646 33 H 5.707912 5.028296 6.822358 6.262797 7.067324 34 H 7.066015 6.564282 8.294470 7.870173 8.655771 35 H 6.256884 4.668158 7.194349 5.858270 7.028495 36 H 7.707897 6.349607 8.765008 7.592262 8.719507 37 H 6.543152 5.512463 7.634138 6.767566 7.736770 38 H 6.934141 5.335454 7.797972 6.410958 7.574401 39 H 8.812265 7.056618 9.703354 8.133860 9.406224 40 H 11.149393 10.263995 12.389975 11.596251 12.600455 41 H 11.223374 9.518521 12.161475 10.600351 11.882888 42 H 9.150950 8.588384 10.278336 9.779110 10.570099 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581293 8.231363 10.303981 9.056073 10.066703 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387483 3.251305 0.000000 34 H 10.019275 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526611 1.776005 37 H 9.044178 2.473664 4.855104 4.877537 1.774104 38 H 8.744734 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320249 4.530260 4.581015 3.546730 40 H 13.959452 4.494255 6.149639 4.650774 6.436857 41 H 13.029527 5.807204 6.601972 6.115736 5.556074 42 H 11.845464 4.914976 3.579817 2.546502 6.846851 43 H 6.634571 5.142897 4.666866 5.398420 5.927471 44 H 11.051069 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863163 7.048882 6.739100 46 H 4.596371 5.574225 4.594973 6.094886 3.779723 47 H 2.676302 8.956376 7.684093 9.112681 8.223825 48 H 2.676193 8.049180 6.786236 8.418457 6.057727 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929338 6.131452 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420078 7.187051 4.508346 5.357643 4.703171 43 H 6.815520 5.592635 6.667337 8.347184 9.355420 44 H 7.266686 8.339095 3.662640 4.659945 7.155293 45 H 8.033936 6.786126 7.429898 9.305717 11.177204 46 H 5.498509 4.863235 4.476305 6.057095 9.519905 47 H 9.759719 8.564824 8.809396 10.753048 13.285384 48 H 7.824555 7.156777 6.530031 8.121787 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485545 7.610401 0.000000 44 H 5.806058 4.167960 9.290783 0.000000 45 H 11.653430 9.142872 2.248909 10.002698 0.000000 46 H 8.511175 8.086798 4.799164 7.546900 4.298550 47 H 13.206600 11.058715 4.699854 11.195311 2.451375 48 H 10.553492 10.223771 6.348142 9.081264 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798706596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000444 -0.000003146 -0.000002131 2 9 0.000000278 -0.000002299 -0.000000811 3 9 -0.000000220 0.000001451 -0.000000263 4 8 -0.000000207 0.000001504 0.000000619 5 7 0.000000001 -0.000000935 0.000002910 6 7 -0.000000004 -0.000000243 -0.000001362 7 7 -0.000000247 0.000000285 0.000003899 8 7 -0.000000139 -0.000000983 0.000005296 9 7 -0.000000250 0.000002404 0.000000004 10 6 -0.000000071 0.000000067 0.000000120 11 6 0.000000092 -0.000000351 -0.000001667 12 6 0.000000095 -0.000001289 0.000001325 13 6 -0.000000117 0.000000410 -0.000000058 14 6 -0.000000030 0.000001105 -0.000002857 15 6 0.000000176 -0.000001090 -0.000001666 16 6 0.000000184 -0.000000725 -0.000000501 17 6 -0.000000165 0.000001994 0.000000445 18 6 0.000000204 -0.000001222 -0.000001445 19 6 0.000000088 -0.000000456 -0.000000486 20 6 -0.000000265 0.000002391 0.000000218 21 6 0.000000243 -0.000002066 0.000003818 22 6 0.000000384 -0.000002845 -0.000001812 23 6 -0.000000117 0.000001129 -0.000000154 24 6 0.000000095 -0.000000465 -0.000001153 25 6 -0.000000109 0.000000238 0.000005007 26 6 0.000000257 -0.000001379 -0.000001249 27 6 -0.000000081 0.000001232 -0.000000786 28 6 0.000000137 -0.000000619 -0.000001074 29 6 -0.000000107 0.000001957 -0.000000376 30 6 -0.000000053 0.000001035 -0.000000553 31 6 -0.000000403 0.000001705 -0.000000146 32 1 0.000000249 -0.000001340 -0.000002157 33 1 0.000000098 -0.000001504 0.000001438 34 1 0.000000287 -0.000002485 0.000000847 35 1 -0.000000161 0.000002068 -0.000002449 36 1 -0.000000075 0.000001590 -0.000002917 37 1 0.000000055 0.000000725 -0.000004113 38 1 -0.000000221 0.000001529 0.000001783 39 1 -0.000000383 0.000002955 0.000000643 40 1 0.000000183 -0.000001422 -0.000000852 41 1 -0.000000447 0.000003604 0.000000499 42 1 0.000000229 -0.000003008 0.000003437 43 1 0.000000514 -0.000003833 -0.000001989 44 1 -0.000000356 0.000001235 0.000006059 45 1 0.000000370 -0.000002678 -0.000001552 46 1 -0.000000214 0.000001911 -0.000000650 47 1 0.000000166 -0.000001379 -0.000001043 48 1 -0.000000386 0.000003238 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000029 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 22 23 24 25 26 27 28 41 DE= -7.23D-11 DEPred=-4.45D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00052 0.00232 0.00333 0.00358 0.00483 Eigenvalues --- 0.00523 0.00984 0.01222 0.01368 0.01493 Eigenvalues --- 0.01788 0.01811 0.01923 0.02046 0.02062 Eigenvalues --- 0.02127 0.02148 0.02160 0.02166 0.02176 Eigenvalues --- 0.02180 0.02187 0.02202 0.02209 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02458 Eigenvalues --- 0.02505 0.02703 0.02949 0.03835 0.04520 Eigenvalues --- 0.04714 0.04899 0.05042 0.05370 0.05515 Eigenvalues --- 0.05592 0.05683 0.05811 0.05910 0.06647 Eigenvalues --- 0.06770 0.07989 0.08914 0.09314 0.12374 Eigenvalues --- 0.13682 0.14932 0.15098 0.15895 0.15996 Eigenvalues --- 0.15999 0.16004 0.16007 0.16008 0.16009 Eigenvalues --- 0.16051 0.16091 0.16303 0.16349 0.17039 Eigenvalues --- 0.17909 0.18703 0.19841 0.20333 0.21909 Eigenvalues --- 0.22478 0.22748 0.23176 0.23642 0.23957 Eigenvalues --- 0.24135 0.24454 0.24733 0.24887 0.24992 Eigenvalues --- 0.25058 0.25556 0.25802 0.26158 0.26291 Eigenvalues --- 0.27508 0.28334 0.28882 0.29817 0.30829 Eigenvalues --- 0.31784 0.32782 0.33639 0.34347 0.34444 Eigenvalues --- 0.34491 0.34536 0.34666 0.34825 0.35130 Eigenvalues --- 0.35382 0.35401 0.35455 0.35489 0.35505 Eigenvalues --- 0.35585 0.35653 0.35831 0.35926 0.36357 Eigenvalues --- 0.37030 0.41021 0.41707 0.41905 0.42416 Eigenvalues --- 0.42719 0.43148 0.44146 0.45441 0.45741 Eigenvalues --- 0.46507 0.46705 0.47031 0.47524 0.47565 Eigenvalues --- 0.47747 0.48378 0.49737 0.50433 0.51868 Eigenvalues --- 0.52938 0.53647 0.55311 0.56568 0.60824 Eigenvalues --- 0.62968 0.64828 1.25684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.61231153D-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= 5.18963581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000874 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 -0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 -0.00000 -0.00000 -0.72592 D7 1.39646 0.00000 0.00000 -0.00000 -0.00000 1.39646 D8 3.11405 0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00000 0.00000 -0.98100 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0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000009 0.000004 NO Predicted change in Energy=-1.047694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712740 2.562053 2 9 0 -3.569343 -1.145702 1.730545 3 9 0 -7.009924 -1.112712 -1.440155 4 8 0 -0.873816 0.292676 -1.257340 5 7 0 -2.132543 2.040586 0.733013 6 7 0 1.550750 -1.017049 0.228923 7 7 0 -1.825358 2.744005 -0.379321 8 7 0 -3.487065 3.761028 0.754709 9 7 0 8.663314 0.924583 -1.671479 10 6 0 -1.561680 -0.208911 -0.138300 11 6 0 -0.886407 -1.561313 0.255636 12 6 0 -1.439511 0.801498 1.027104 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512149 -0.941748 15 6 0 0.478815 -1.382262 0.865499 16 6 0 -3.969024 -0.908900 0.460818 17 6 0 -3.519365 -0.240511 -1.770139 18 6 0 2.652604 -0.967584 1.054377 19 6 0 -5.304030 -1.136669 0.169146 20 6 0 -4.850824 -0.454926 -2.114213 21 6 0 -3.124107 2.658681 1.393064 22 6 0 2.404559 -1.314518 2.360300 23 6 0 -5.722125 -0.899990 -1.132109 24 6 0 3.949581 -0.565402 0.490622 25 6 0 -2.667962 3.763303 -0.322881 26 6 0 5.112979 -0.515826 1.274676 27 6 0 4.036571 -0.219729 -0.866588 28 6 0 6.325372 -0.133903 0.724835 29 6 0 5.244003 0.163792 -1.428385 30 6 0 6.398406 0.209076 -0.633937 31 6 0 7.646690 0.603419 -1.205773 32 1 0 -1.526330 -2.011773 1.020295 33 1 0 -0.381733 1.026952 1.184756 34 1 0 -1.860910 0.400214 1.948561 35 1 0 -0.152380 -2.098518 -1.711915 36 1 0 -1.796677 -2.676635 -1.370942 37 1 0 -0.403214 -3.478150 -0.625111 38 1 0 -1.073601 1.247758 -1.313423 39 1 0 -2.815784 0.099166 -2.521707 40 1 0 -5.988855 -1.485946 0.932605 41 1 0 -5.210560 -0.283235 -3.122434 42 1 0 -3.537348 2.281099 2.318016 43 1 0 3.087668 -1.359750 3.196365 44 1 0 -2.682469 4.530202 -1.085307 45 1 0 5.078452 -0.778250 2.326751 46 1 0 3.139404 -0.256278 -1.473930 47 1 0 7.217701 -0.099705 1.340632 48 1 0 5.299193 0.428973 -2.478892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074708 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130954 4.813511 7 N 5.929277 4.756347 6.548234 2.772249 1.351461 8 N 7.155219 5.003502 6.401664 4.786114 2.189777 9 N 9.352503 12.864593 15.806786 9.567010 11.116546 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671456 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080397 6.380226 2.823361 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261115 9.980391 4.400901 5.661272 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958105 3.845186 6.111474 4.205524 1.341979 22 C 1.711924 6.009376 10.154638 5.139858 5.872826 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642537 11.141733 5.201618 6.621341 25 C 7.071429 5.396978 6.623931 4.017142 2.090296 26 C 4.702049 8.717068 12.437498 6.550305 7.702353 27 C 4.977345 8.090269 11.097363 4.952489 6.762080 28 C 6.077177 9.997028 13.545308 7.479257 8.732972 29 C 6.294781 9.453501 12.320241 6.121567 7.912486 30 C 6.766916 10.333548 13.497423 7.299372 8.831765 31 C 8.191442 11.725220 14.758604 8.526327 10.072624 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269236 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347022 3.356147 2.059651 35 H 4.385578 4.943079 6.933367 2.538684 5.199125 36 H 4.784623 3.886557 5.443215 3.111492 5.176061 37 H 3.822159 4.584081 7.064574 3.852312 5.940668 38 H 5.207321 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865804 3.476940 6.140080 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185415 6.699328 44 H 8.004512 6.397769 7.120061 4.610580 3.131596 45 H 4.432606 8.676108 12.666108 7.030085 7.904701 46 H 4.910273 7.487791 10.185454 4.056377 6.159513 47 H 6.775012 10.844651 14.532181 8.507412 9.611301 48 H 7.118726 9.942328 12.448700 6.294188 8.254958 6 7 8 9 10 6 N 0.000000 7 N 5.090539 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613806 10.723442 12.710765 0.000000 10 C 3.236535 2.974446 4.501666 10.401248 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589688 2.429041 3.609086 10.457752 1.547261 13 C 4.676620 3.424646 4.417048 11.843386 1.535092 14 C 3.025821 5.383726 7.030215 10.099187 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525701 4.317969 4.703923 12.941574 2.577641 17 C 5.505027 3.702887 4.731619 12.238663 2.548810 18 C 1.377645 5.990286 7.755328 6.865801 4.445026 19 C 6.856084 5.240382 5.256584 14.238096 3.867873 20 C 6.840059 4.732489 5.278714 13.591578 3.844895 21 C 6.059744 2.198949 1.324540 12.302106 3.606846 22 C 2.315221 6.470651 7.940424 7.774371 4.816266 23 C 7.400056 5.387967 5.502787 14.510716 4.332961 24 C 2.454967 6.712592 8.607639 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759033 4.127519 26 C 3.746239 7.842367 9.618867 4.833165 6.829478 27 C 2.831108 6.586605 8.664880 4.833638 5.645435 28 C 4.880870 8.714121 10.557239 3.511223 7.934495 29 C 4.216773 7.598283 9.692139 3.511351 6.936898 30 C 5.074217 8.609355 10.595624 2.591960 7.986447 31 C 6.468753 9.746016 11.737738 1.163423 9.305561 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970866 2.734714 4.159712 9.485855 2.161044 34 H 4.074949 3.303581 3.919787 11.141766 2.194438 35 H 2.799478 5.293835 7.179042 9.319723 2.834256 36 H 4.064365 5.510669 6.987082 11.066640 2.768445 37 H 3.256435 6.387340 7.988726 10.133158 3.502421 38 H 3.794126 1.917404 4.051976 9.748854 1.934172 39 H 5.280011 3.544847 4.959310 11.540100 2.710778 40 H 7.586875 6.078515 5.815612 15.075742 4.730490 41 H 7.581911 5.305511 5.861633 14.001731 4.714329 42 H 6.413332 3.228129 2.153288 12.907842 4.017077 43 H 3.359356 7.332404 8.683960 7.746091 5.836168 44 H 7.100657 2.103225 2.150503 11.919349 4.961067 45 H 4.111276 8.209245 9.820614 5.633535 7.105771 46 H 2.449959 5.903281 8.063230 5.652172 4.887365 47 H 5.847371 9.634409 11.394761 3.494535 8.903746 48 H 4.845005 7.779897 9.937661 3.494976 7.277146 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585565 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688180 8.337502 6.627286 4.732190 27 C 5.224456 5.883574 7.089629 5.357438 4.124226 28 C 7.366641 7.826860 9.445987 7.699122 5.980001 29 C 6.587400 7.148808 8.359951 6.632385 5.509919 30 C 7.549444 8.033863 9.461539 7.706465 6.310485 31 C 8.923874 9.358633 10.762268 9.011570 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944153 6.408333 5.626685 43 H 4.947907 5.465531 7.199475 5.797004 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831437 8.593224 6.950187 4.863821 46 H 4.571833 5.323581 6.260965 4.575029 3.717459 47 H 8.306026 8.709637 10.421898 8.682954 6.876285 48 H 7.049860 7.605321 8.620278 6.948007 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308990 6.828975 4.544746 4.997708 22 C 6.662966 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810362 1.470278 9.276799 9.178480 25 C 4.912884 4.341655 7.251659 5.585756 5.076142 26 C 9.126865 9.157733 2.511187 10.493890 10.524526 27 C 8.144110 7.609797 2.482893 9.442476 8.977621 28 C 10.326902 10.156530 3.780588 11.685774 11.535623 29 C 9.465708 8.779344 3.762906 10.747293 10.136996 30 C 10.484845 9.992761 4.273870 11.806904 11.365618 31 C 11.831714 11.212115 5.702387 13.139234 12.575103 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633507 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169340 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993858 36 H 3.346539 3.010268 5.347816 4.128546 3.849189 37 H 4.527172 4.637219 4.296702 5.489205 5.580192 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716399 4.803317 7.103960 4.406806 5.371751 43 H 7.581779 8.340968 2.220628 8.923811 9.593778 44 H 5.799100 4.891737 7.954049 6.368646 5.532803 45 H 9.238810 9.539190 2.745819 10.610356 10.881968 46 H 7.395871 6.665373 2.671191 8.646754 8.018301 47 H 11.250408 11.179504 4.655670 12.619089 12.558321 48 H 9.814869 8.872289 4.630204 11.040456 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825993 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949298 0.000000 26 C 8.828425 3.025232 11.105840 1.403814 9.022537 27 C 8.041554 3.778205 9.785981 1.403238 7.817348 28 C 9.876118 4.409237 12.213817 2.425990 9.857280 29 C 9.176618 4.960038 11.021587 2.426899 8.762295 30 C 10.039300 5.218966 12.181358 2.803782 9.743116 31 C 11.268901 6.623843 13.453286 4.232318 10.823882 32 H 4.950251 4.211136 4.844957 5.688422 6.038125 33 H 3.197898 3.824632 6.131946 4.666657 3.871360 34 H 2.646680 4.615633 5.107841 6.067933 4.137771 35 H 6.411162 4.871912 5.726667 4.901806 6.528286 36 H 6.153649 5.781688 4.315397 6.398610 6.582581 37 H 7.009778 4.634390 5.932518 5.354978 7.593357 38 H 3.677003 5.670899 5.123913 5.636886 3.138650 39 H 4.687388 7.285910 3.372849 7.435452 4.275814 40 H 5.059322 8.515698 2.162760 9.990759 6.337129 41 H 5.779089 9.440019 2.145572 9.850988 5.538662 42 H 1.081144 6.945252 5.176480 8.215598 3.150730 43 H 7.614842 1.080596 9.826470 2.948716 8.471011 44 H 3.136871 8.480025 6.223238 8.510747 1.081498 45 H 8.942385 2.727346 11.341561 2.165877 9.362328 46 H 7.479853 4.044896 8.891451 2.147419 7.155937 47 H 10.703477 5.067724 13.198258 3.408812 10.743204 48 H 9.534969 5.902241 11.182550 3.410022 8.901781 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707899 5.028284 6.822343 6.262783 7.067308 34 H 7.066002 6.564273 8.294456 7.870162 8.655757 35 H 6.256888 4.668162 7.194354 5.858275 7.028500 36 H 7.707901 6.349610 8.765012 7.592266 8.719512 37 H 6.543160 5.512469 7.634148 6.767573 7.736779 38 H 6.934137 5.335451 7.797966 6.410953 7.574394 39 H 8.812266 7.056620 9.703354 8.133862 9.406225 40 H 11.149389 10.263994 12.389971 11.596250 12.600452 41 H 11.223374 9.518524 12.161476 10.600355 11.882890 42 H 9.150930 8.588370 10.278313 9.779092 10.570077 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581280 8.231353 10.303964 9.056059 10.066685 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387466 3.251307 0.000000 34 H 10.019260 2.606013 1.778809 0.000000 35 H 8.269349 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044188 2.473664 4.855103 4.877538 1.774104 38 H 8.744726 4.034321 2.601602 3.461029 3.493567 39 H 10.556957 4.320247 4.530260 4.581016 3.546731 40 H 13.959449 4.494254 6.149639 4.650774 6.436861 41 H 13.029529 5.807202 6.601973 6.115737 5.556078 42 H 11.845439 4.914980 3.579815 2.546502 6.846854 43 H 6.634571 5.142896 4.666867 5.398417 5.927470 44 H 11.051048 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863150 7.048869 6.739105 46 H 4.596370 5.574225 4.594963 6.094880 3.779725 47 H 2.676302 8.956377 7.684077 9.112665 8.223830 48 H 2.676193 8.049181 6.786222 8.418447 6.057731 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929344 6.131455 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420084 7.187054 4.508347 5.357649 4.703178 43 H 6.815519 5.592634 6.667341 8.347186 9.355416 44 H 7.266685 8.339094 3.662640 4.659946 7.155292 45 H 8.033941 6.786134 7.429894 9.305717 11.177199 46 H 5.498511 4.863239 4.476303 6.057098 9.519906 47 H 9.759724 8.564834 8.809389 10.753048 13.285378 48 H 7.824559 7.156784 6.530025 8.121790 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485546 7.610395 0.000000 44 H 5.806058 4.167960 9.290787 0.000000 45 H 11.653430 9.142851 2.248910 10.002685 0.000000 46 H 8.511180 8.086789 4.799164 7.546894 4.298551 47 H 13.206600 11.058688 4.699854 11.195292 2.451375 48 H 10.553497 10.223755 6.348143 9.081249 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800867494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2814 2624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000423 -0.000003128 -0.000002117 2 9 0.000000282 -0.000002302 -0.000000801 3 9 -0.000000207 0.000001448 -0.000000263 4 8 -0.000000210 0.000001544 0.000000633 5 7 0.000000011 -0.000000843 0.000002739 6 7 0.000000014 -0.000000300 -0.000001353 7 7 -0.000000264 0.000000278 0.000004006 8 7 -0.000000230 -0.000000961 0.000005271 9 7 -0.000000317 0.000002369 0.000000027 10 6 -0.000000072 0.000000115 0.000000071 11 6 0.000000146 -0.000000406 -0.000001656 12 6 0.000000074 -0.000001231 0.000001300 13 6 -0.000000121 0.000000411 -0.000000050 14 6 -0.000000046 0.000001092 -0.000002863 15 6 0.000000191 -0.000001043 -0.000001666 16 6 0.000000213 -0.000000719 -0.000000496 17 6 -0.000000171 0.000002009 0.000000440 18 6 0.000000201 -0.000001173 -0.000001449 19 6 0.000000082 -0.000000469 -0.000000469 20 6 -0.000000252 0.000002389 0.000000215 21 6 0.000000282 -0.000002147 0.000003874 22 6 0.000000398 -0.000002845 -0.000001821 23 6 -0.000000129 0.000001126 -0.000000181 24 6 0.000000090 -0.000000461 -0.000001152 25 6 -0.000000001 0.000000192 0.000004983 26 6 0.000000225 -0.000001375 -0.000001229 27 6 -0.000000126 0.000001205 -0.000000745 28 6 0.000000099 -0.000000657 -0.000000987 29 6 -0.000000190 0.000001949 -0.000000408 30 6 -0.000000136 0.000001000 -0.000000539 31 6 -0.000000111 0.000001810 -0.000000267 32 1 0.000000240 -0.000001351 -0.000002147 33 1 0.000000110 -0.000001523 0.000001436 34 1 0.000000271 -0.000002505 0.000000866 35 1 -0.000000163 0.000002075 -0.000002439 36 1 -0.000000079 0.000001584 -0.000002924 37 1 0.000000055 0.000000721 -0.000004111 38 1 -0.000000228 0.000001504 0.000001799 39 1 -0.000000391 0.000002965 0.000000645 40 1 0.000000181 -0.000001428 -0.000000856 41 1 -0.000000448 0.000003602 0.000000514 42 1 0.000000191 -0.000003006 0.000003448 43 1 0.000000533 -0.000003836 -0.000001995 44 1 -0.000000368 0.000001234 0.000006081 45 1 0.000000343 -0.000002693 -0.000001566 46 1 -0.000000217 0.000001925 -0.000000647 47 1 0.000000201 -0.000001385 -0.000001038 48 1 -0.000000377 0.000003242 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 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 0.000000034 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 22 23 24 25 26 27 28 42 DE= 8.05D-11 DEPred=-1.05D-12 R=-7.68D+01 Trust test=-7.68D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00053 0.00230 0.00333 0.00350 0.00464 Eigenvalues --- 0.00529 0.00986 0.01220 0.01366 0.01493 Eigenvalues --- 0.01788 0.01810 0.01930 0.02047 0.02062 Eigenvalues --- 0.02127 0.02148 0.02160 0.02166 0.02177 Eigenvalues --- 0.02181 0.02187 0.02202 0.02210 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02457 Eigenvalues --- 0.02505 0.02685 0.02947 0.03839 0.04518 Eigenvalues --- 0.04733 0.04905 0.05049 0.05386 0.05520 Eigenvalues --- 0.05592 0.05683 0.05793 0.05910 0.06669 Eigenvalues --- 0.06767 0.07982 0.08910 0.09314 0.12366 Eigenvalues --- 0.13665 0.14888 0.15104 0.15905 0.15998 Eigenvalues --- 0.15998 0.16004 0.16007 0.16009 0.16013 Eigenvalues --- 0.16053 0.16092 0.16301 0.16350 0.17028 Eigenvalues --- 0.17898 0.18675 0.19842 0.20335 0.21909 Eigenvalues --- 0.22476 0.22747 0.23194 0.23678 0.23976 Eigenvalues --- 0.24141 0.24460 0.24736 0.24896 0.24991 Eigenvalues --- 0.25063 0.25574 0.25800 0.26168 0.26296 Eigenvalues --- 0.27512 0.28359 0.28934 0.29849 0.30796 Eigenvalues --- 0.31788 0.32794 0.33659 0.34352 0.34444 Eigenvalues --- 0.34494 0.34539 0.34666 0.34829 0.35125 Eigenvalues --- 0.35381 0.35401 0.35456 0.35490 0.35506 Eigenvalues --- 0.35585 0.35654 0.35835 0.35924 0.36368 Eigenvalues --- 0.37048 0.41073 0.41722 0.41940 0.42424 Eigenvalues --- 0.42723 0.43143 0.44137 0.45492 0.45743 Eigenvalues --- 0.46510 0.46703 0.47065 0.47529 0.47563 Eigenvalues --- 0.47752 0.48416 0.49770 0.50542 0.51913 Eigenvalues --- 0.52960 0.53666 0.55326 0.56564 0.60847 Eigenvalues --- 0.62907 0.64853 1.25710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.35594424D-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= 5.32972489D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002075 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 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 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.265315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751868 -1.712705 2.562066 2 9 0 -3.569349 -1.145714 1.730538 3 9 0 -7.009912 -1.112733 -1.440183 4 8 0 -0.873814 0.292692 -1.257325 5 7 0 -2.132563 2.040590 0.733023 6 7 0 1.550754 -1.017040 0.228928 7 7 0 -1.825369 2.744016 -0.379303 8 7 0 -3.487098 3.761022 0.754711 9 7 0 8.663326 0.924536 -1.671503 10 6 0 -1.561682 -0.208902 -0.138291 11 6 0 -0.886403 -1.561301 0.255646 12 6 0 -1.439526 0.801505 1.027116 13 6 0 -3.038332 -0.457156 -0.476492 14 6 0 -0.805043 -2.512137 -0.941738 15 6 0 0.478818 -1.382244 0.865508 16 6 0 -3.969025 -0.908909 0.460810 17 6 0 -3.519357 -0.240506 -1.770141 18 6 0 2.652609 -0.967570 1.054380 19 6 0 -5.304027 -1.136686 0.169129 20 6 0 -4.850812 -0.454929 -2.114224 21 6 0 -3.124140 2.658674 1.393065 22 6 0 2.404563 -1.314490 2.360308 23 6 0 -5.722117 -0.900004 -1.132128 24 6 0 3.949587 -0.565400 0.490620 25 6 0 -2.667982 3.763308 -0.322869 26 6 0 5.112990 -0.515840 1.274668 27 6 0 4.036573 -0.219724 -0.866590 28 6 0 6.325384 -0.133930 0.724821 29 6 0 5.244007 0.163785 -1.428392 30 6 0 6.398415 0.209053 -0.633950 31 6 0 7.646700 0.603383 -1.205792 32 1 0 -1.526324 -2.011764 1.020305 33 1 0 -0.381751 1.026964 1.184777 34 1 0 -1.860930 0.400217 1.948569 35 1 0 -0.152375 -2.098503 -1.711906 36 1 0 -1.796669 -2.676629 -1.370931 37 1 0 -0.403200 -3.478136 -0.625101 38 1 0 -1.073601 1.247774 -1.313406 39 1 0 -2.815774 0.099179 -2.521703 40 1 0 -5.988855 -1.485972 0.932582 41 1 0 -5.210543 -0.283235 -3.122446 42 1 0 -3.537390 2.281085 2.318011 43 1 0 3.087672 -1.359713 3.196373 44 1 0 -2.682485 4.530210 -1.085292 45 1 0 5.078466 -0.778270 2.326741 46 1 0 3.139402 -0.256260 -1.473926 47 1 0 7.217717 -0.099744 1.340613 48 1 0 5.299194 0.428969 -2.478898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436873 0.000000 3 F 8.753467 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074699 3.634821 6.201194 2.932761 0.000000 6 N 2.562362 5.337307 8.722390 3.130954 4.813527 7 N 5.929263 4.756353 6.548241 2.772250 1.351460 8 N 7.155212 5.003505 6.401661 4.786111 2.189776 9 N 9.352503 12.864609 15.806782 9.567016 11.116589 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671448 2.970288 6.386006 2.407820 1.449870 13 C 5.017455 2.372145 4.139073 2.420148 2.919261 14 C 3.916594 4.080387 6.380218 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307280 16 C 5.229550 1.352045 3.591979 3.738471 3.485145 17 C 6.259294 3.616166 3.612980 2.747031 3.659567 18 C 2.537943 6.261125 9.980392 4.400898 5.661287 19 C 6.536957 2.333921 2.345315 4.868746 4.524515 20 C 7.405384 4.111147 2.355579 4.136391 4.660827 21 C 5.958100 3.845188 6.111467 4.205521 1.341979 22 C 1.711924 6.009387 10.154643 5.139850 5.872830 23 C 7.498002 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642549 11.141732 5.201618 6.621366 25 C 7.071417 5.396984 6.623936 4.017141 2.090296 26 C 4.702049 8.717085 12.437502 6.550308 7.702386 27 C 4.977345 8.090278 11.097356 4.952489 6.762102 28 C 6.077177 9.997046 13.545310 7.479261 8.733011 29 C 6.294781 9.453511 12.320234 6.121569 7.912515 30 C 6.766916 10.333563 13.497420 7.299376 8.831802 31 C 8.191442 11.725235 14.758600 8.526332 10.072664 32 H 2.767060 2.329898 6.077170 3.305130 4.107509 33 H 3.269220 3.896045 7.443201 2.597142 2.072888 34 H 3.415777 2.314333 6.347021 3.356146 2.059651 35 H 4.385582 4.943070 6.933353 2.538687 5.199126 36 H 4.784627 3.886542 5.443204 3.111500 5.176061 37 H 3.822167 4.584073 7.064568 3.852314 5.940668 38 H 5.207307 4.606858 6.389668 0.977364 2.436766 39 H 6.469598 4.494351 4.497689 2.325362 3.850856 40 H 6.938586 2.570314 2.609957 5.841488 5.229479 41 H 8.361065 5.195079 2.599193 4.755796 5.453327 42 H 5.865804 3.476938 6.140067 4.881739 2.131563 43 H 2.446003 6.819854 11.113948 6.185405 6.699329 44 H 8.004498 6.397776 7.120069 4.610580 3.131596 45 H 4.432606 8.676127 12.666115 7.030087 7.904736 46 H 4.910273 7.487794 10.185443 4.056373 6.159527 47 H 6.775012 10.844671 14.532185 8.507418 9.611344 48 H 7.118726 9.942336 12.448689 6.294191 8.254985 6 7 8 9 10 6 N 0.000000 7 N 5.090550 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613806 10.723480 12.710821 0.000000 10 C 3.236540 2.974448 4.501664 10.401259 0.000000 11 C 2.497331 4.452030 5.944729 10.054382 1.562104 12 C 3.589705 2.429041 3.609085 10.457787 1.547261 13 C 4.676622 3.424650 4.417044 11.843392 1.535092 14 C 3.025814 5.383729 7.030212 10.099172 2.554001 15 C 1.299097 4.887213 6.495687 8.873772 2.558902 16 C 5.525705 4.317975 4.703923 12.941583 2.577641 17 C 5.505026 3.702890 4.731611 12.238661 2.548809 18 C 1.377645 5.990293 7.755346 6.865801 4.445030 19 C 6.856086 5.240389 5.256584 14.238101 3.867873 20 C 6.840056 4.732494 5.278706 13.591572 3.844895 21 C 6.059762 2.198949 1.324540 12.302161 3.606843 22 C 2.315221 6.470646 7.940430 7.774371 4.816266 23 C 7.400055 5.387974 5.502784 14.510714 4.332961 24 C 2.454967 6.712609 8.607668 5.395741 5.558480 25 C 6.399526 1.323683 1.353564 11.759080 4.127519 26 C 3.746238 7.842392 9.618910 4.833166 6.829488 27 C 2.831108 6.586621 8.664906 4.833638 5.645440 28 C 4.880870 8.714151 10.557289 3.511224 7.934506 29 C 4.216773 7.598306 9.692174 3.511351 6.936905 30 C 5.074217 8.609385 10.595670 2.591960 7.986457 31 C 6.468753 9.746050 11.737791 1.163423 9.305572 32 H 3.329288 4.966464 6.102477 10.940596 2.143340 33 H 2.970888 2.734711 4.159713 9.485897 2.161044 34 H 4.074969 3.303581 3.919787 11.141804 2.194438 35 H 2.799472 5.293839 7.179039 9.319709 2.834255 36 H 4.064359 5.510675 6.987077 11.066626 2.768447 37 H 3.256423 6.387343 7.988724 10.133132 3.502421 38 H 3.794129 1.917406 4.051974 9.748869 1.934172 39 H 5.280008 3.544847 4.959300 11.540095 2.710778 40 H 7.586878 6.078523 5.815614 15.075749 4.730490 41 H 7.581907 5.305515 5.861623 14.001721 4.714329 42 H 6.413353 3.228129 2.153288 12.907901 4.017073 43 H 3.359356 7.332395 8.683965 7.746091 5.836166 44 H 7.100667 2.103225 2.150503 11.919394 4.961068 45 H 4.111276 8.209270 9.820659 5.633536 7.105781 46 H 2.449959 5.903288 8.063243 5.652172 4.887367 47 H 5.847371 9.634443 11.394818 3.494536 8.903758 48 H 4.845005 7.779920 9.937693 3.494976 7.277152 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911172 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814218 4.491228 17 C 3.575019 3.638150 1.397086 3.635115 4.922968 18 C 3.676289 4.458244 5.915311 4.280833 2.221035 19 C 4.438827 4.407618 2.451930 4.833917 5.829798 20 C 4.749409 4.804531 2.442796 4.687758 6.176056 21 C 4.910130 2.533953 3.634695 6.129176 5.439544 22 C 3.914202 4.586050 6.197384 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178111 6.532587 24 C 4.943058 5.585588 7.055355 5.333661 3.585249 25 C 5.644480 3.479057 4.239467 6.575313 6.147462 26 C 6.174472 6.688209 8.337509 6.627275 4.732190 27 C 5.224455 5.883595 7.089629 5.357430 4.124226 28 C 7.366640 7.826892 9.445994 7.699109 5.980001 29 C 6.587399 7.148833 8.359953 6.632374 5.509919 30 C 7.549443 8.033894 9.461544 7.706452 6.310485 31 C 8.923873 9.358667 10.762274 9.011557 7.720851 32 H 1.094130 2.814615 2.635029 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150479 2.578138 34 H 2.768257 1.089811 2.828831 4.236812 3.134423 35 H 2.167635 4.191545 3.542459 1.090975 2.748544 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732651 3.787768 3.751621 39 H 3.767404 3.870586 2.131180 3.654901 4.951984 40 H 5.147712 5.092924 3.427759 5.606960 6.468852 41 H 5.634106 5.711051 3.427801 5.397400 7.034233 42 H 5.103431 2.873430 3.944144 6.408327 5.626692 43 H 4.947907 5.465534 7.199477 5.797006 3.498508 44 H 6.490803 4.462113 5.036972 7.289722 6.982590 45 H 6.362565 6.831466 8.593232 6.950175 4.863820 46 H 4.571832 5.323595 6.260961 4.575024 3.717459 47 H 8.306025 8.709672 10.421908 8.682940 6.876285 48 H 7.049859 7.605345 8.620278 6.947998 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826398 0.000000 19 C 1.385349 2.783694 8.007517 0.000000 20 C 2.759429 1.391812 8.161138 2.425675 0.000000 21 C 3.782933 4.308981 6.828995 4.544743 4.997699 22 C 6.662973 7.301157 1.373800 8.015937 8.567424 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810360 1.470278 9.276804 9.178477 25 C 4.912889 4.341654 7.251669 5.585761 5.076142 26 C 9.126876 9.157734 2.511187 10.493899 10.524526 27 C 8.144112 7.609791 2.482893 9.442476 8.977613 28 C 10.326914 10.156531 3.780587 11.685782 11.535622 29 C 9.465712 8.779339 3.762906 10.747293 10.136988 30 C 10.484853 9.992759 4.273870 11.806909 11.365614 31 C 11.831723 11.212113 5.702387 13.139239 12.575098 32 H 2.737903 3.859550 4.307549 3.970051 4.827135 33 H 4.140081 4.492505 3.633526 5.471903 5.749080 34 H 2.893320 4.121858 4.800255 4.169340 5.116342 35 H 4.550016 3.846052 4.098693 5.568025 4.993847 36 H 3.346526 3.010269 5.347812 4.128532 3.849185 37 H 4.527166 4.637219 4.296693 5.489198 5.580190 38 H 4.022761 2.899191 4.939514 5.077407 4.219932 39 H 3.352851 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716392 4.803304 7.103985 4.406796 5.371736 43 H 7.581787 8.340967 2.220628 8.923820 9.593779 44 H 5.799106 4.891738 7.954056 6.368655 5.532807 45 H 9.238823 9.539193 2.745818 10.610368 10.881970 46 H 7.395869 6.665363 2.671191 8.646749 8.018290 47 H 11.250422 11.179507 4.655670 12.619100 12.558322 48 H 9.814870 8.872282 4.630204 11.040454 10.194944 21 22 23 24 25 21 C 0.000000 22 C 6.876638 0.000000 23 C 5.078413 8.855046 0.000000 24 C 7.826025 2.538496 9.812600 0.000000 25 C 2.091106 7.662517 5.632860 7.949320 0.000000 26 C 8.828469 3.025232 11.105845 1.403814 9.022569 27 C 8.041581 3.778205 9.785976 1.403238 7.817367 28 C 9.876167 4.409237 12.213820 2.425990 9.857319 29 C 9.176653 4.960038 11.021582 2.426899 8.762323 30 C 10.039346 5.218966 12.181357 2.803782 9.743153 31 C 11.268952 6.623843 13.453285 4.232318 10.823924 32 H 4.950248 4.211137 4.844962 5.688421 6.038124 33 H 3.197899 3.824634 6.131946 4.666686 3.871359 34 H 2.646680 4.615645 5.107840 6.067960 4.137770 35 H 6.411159 4.871913 5.726654 4.901797 6.528286 36 H 6.153642 5.781688 4.315387 6.398602 6.582583 37 H 7.009775 4.634390 5.932513 5.354962 7.593358 38 H 3.677001 5.670890 5.123916 5.636889 3.138650 39 H 4.687378 7.285905 3.372849 7.435447 4.275810 40 H 5.059321 8.515708 2.162761 9.990766 6.337136 41 H 5.779079 9.440017 2.145572 9.850982 5.538661 42 H 1.081144 6.945268 5.176467 8.215634 3.150730 43 H 7.614851 1.080596 9.826476 2.948716 8.471006 44 H 3.136871 8.480019 6.223245 8.510764 1.081498 45 H 8.942431 2.727345 11.341569 2.165877 9.362361 46 H 7.479869 4.044896 8.891442 2.147419 7.155946 47 H 10.703533 5.067724 13.198263 3.408812 10.743248 48 H 9.535001 5.902241 11.182542 3.410022 8.901807 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521070 8.394645 33 H 5.707933 5.028312 6.822381 6.262817 7.067347 34 H 7.066036 6.564297 8.294493 7.870190 8.655791 35 H 6.256877 4.668154 7.194341 5.858264 7.028488 36 H 7.707891 6.349603 8.765000 7.592256 8.719500 37 H 6.543140 5.512455 7.634124 6.767555 7.736757 38 H 6.934145 5.335454 7.797977 6.410961 7.574405 39 H 8.812263 7.056612 9.703351 8.133853 9.406219 40 H 11.149401 10.263996 12.389982 11.596252 12.600459 41 H 11.223371 9.518513 12.161471 10.600343 11.882881 42 H 9.150979 8.588402 10.278368 9.779131 10.570128 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581308 8.231369 10.303999 9.056084 10.066720 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387507 3.251302 0.000000 34 H 10.019297 2.606009 1.778809 0.000000 35 H 8.269336 3.059450 4.267544 4.749930 0.000000 36 H 9.998148 2.496626 4.717016 4.526609 1.776005 37 H 9.044164 2.473665 4.855105 4.877538 1.774104 38 H 8.744740 4.034321 2.601602 3.461029 3.493569 39 H 10.556951 4.320253 4.530259 4.581013 3.546727 40 H 13.959456 4.494256 6.149640 4.650774 6.436848 41 H 13.029519 5.807209 6.601972 6.115735 5.556068 42 H 11.845495 4.914975 3.579818 2.546502 6.846849 43 H 6.634571 5.142898 4.666866 5.398429 5.927471 44 H 11.051088 6.969050 4.766479 5.190001 7.122776 45 H 4.580784 6.844818 5.863183 7.048905 6.739094 46 H 4.596371 5.574224 4.594985 6.094896 3.779720 47 H 2.676302 8.956375 7.684118 9.112706 8.223817 48 H 2.676193 8.049179 6.786254 8.418472 6.057722 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173005 4.713257 2.411311 0.000000 40 H 4.929327 6.131446 6.056199 4.951083 0.000000 41 H 4.522243 6.289250 4.767694 2.498410 4.300651 42 H 6.420072 7.187049 4.508345 5.357636 4.703170 43 H 6.815520 5.592635 6.667329 8.347181 9.355428 44 H 7.266690 8.339096 3.662640 4.659944 7.155301 45 H 8.033929 6.786112 7.429902 9.305716 11.177214 46 H 5.498507 4.863231 4.476302 6.057087 9.519902 47 H 9.759711 8.564808 8.809402 10.753046 13.285392 48 H 7.824551 7.156768 6.530033 8.121780 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242896 0.000000 43 H 10.485545 7.610412 0.000000 44 H 5.806060 4.167960 9.290778 0.000000 45 H 11.653429 9.142904 2.248910 10.002714 0.000000 46 H 8.511165 8.086807 4.799164 7.546900 4.298550 47 H 13.206598 11.058751 4.699855 11.195333 2.451375 48 H 10.553481 10.223790 6.348142 9.081273 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795138008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2958 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000436 -0.000003130 -0.000002079 2 9 0.000000312 -0.000002301 -0.000000779 3 9 -0.000000104 0.000001464 -0.000000232 4 8 -0.000000156 0.000001461 0.000000554 5 7 0.000000089 -0.000001126 0.000003047 6 7 0.000000166 -0.000000151 -0.000001368 7 7 -0.000000105 0.000000429 0.000003514 8 7 0.000000090 -0.000001200 0.000005223 9 7 -0.000000218 0.000002420 -0.000000006 10 6 0.000000037 0.000000014 0.000000087 11 6 0.000000026 -0.000000304 -0.000001707 12 6 0.000000133 -0.000001484 0.000001336 13 6 0.000000055 0.000000489 0.000000014 14 6 -0.000000016 0.000001105 -0.000002860 15 6 0.000000203 -0.000001190 -0.000001609 16 6 -0.000000046 -0.000000814 -0.000000293 17 6 -0.000000316 0.000002005 0.000000190 18 6 0.000000199 -0.000001250 -0.000001458 19 6 0.000000067 -0.000000441 -0.000000569 20 6 -0.000000358 0.000002358 0.000000281 21 6 -0.000000118 -0.000001661 0.000003843 22 6 0.000000395 -0.000002840 -0.000001912 23 6 -0.000000098 0.000001157 -0.000000188 24 6 0.000000086 -0.000000472 -0.000001116 25 6 -0.000000354 0.000000333 0.000005258 26 6 0.000000132 -0.000001407 -0.000001262 27 6 -0.000000098 0.000001225 -0.000000750 28 6 0.000000117 -0.000000664 -0.000000863 29 6 -0.000000293 0.000001932 -0.000000477 30 6 -0.000000046 0.000001046 -0.000000565 31 6 -0.000000273 0.000001742 -0.000000213 32 1 0.000000203 -0.000001336 -0.000002138 33 1 0.000000151 -0.000001482 0.000001428 34 1 0.000000251 -0.000002510 0.000000908 35 1 -0.000000153 0.000002079 -0.000002452 36 1 -0.000000100 0.000001590 -0.000002917 37 1 0.000000050 0.000000742 -0.000004097 38 1 -0.000000264 0.000001571 0.000001830 39 1 -0.000000348 0.000002961 0.000000617 40 1 0.000000208 -0.000001412 -0.000000860 41 1 -0.000000418 0.000003606 0.000000521 42 1 0.000000279 -0.000003026 0.000003408 43 1 0.000000470 -0.000003828 -0.000002002 44 1 -0.000000327 0.000001158 0.000006087 45 1 0.000000412 -0.000002649 -0.000001582 46 1 -0.000000180 0.000001909 -0.000000636 47 1 0.000000195 -0.000001370 -0.000001031 48 1 -0.000000373 0.000003250 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000037 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 22 23 24 25 26 27 43 DE= -2.73D-11 DEPred=-4.27D-12 R= 6.40D+00 Trust test= 6.40D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00051 0.00233 0.00330 0.00342 0.00478 Eigenvalues --- 0.00529 0.00987 0.01223 0.01372 0.01493 Eigenvalues --- 0.01788 0.01811 0.01934 0.02047 0.02061 Eigenvalues --- 0.02127 0.02148 0.02160 0.02167 0.02177 Eigenvalues --- 0.02184 0.02187 0.02202 0.02211 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02458 Eigenvalues --- 0.02505 0.02688 0.02955 0.03837 0.04336 Eigenvalues --- 0.04707 0.04896 0.05039 0.05393 0.05528 Eigenvalues --- 0.05591 0.05684 0.05782 0.05911 0.06640 Eigenvalues --- 0.06767 0.07992 0.08905 0.09308 0.12372 Eigenvalues --- 0.13490 0.14824 0.15112 0.15911 0.15997 Eigenvalues --- 0.15998 0.16004 0.16007 0.16010 0.16011 Eigenvalues --- 0.16054 0.16092 0.16291 0.16353 0.17020 Eigenvalues --- 0.17895 0.18674 0.19849 0.20278 0.21904 Eigenvalues --- 0.22476 0.22744 0.23195 0.23669 0.23985 Eigenvalues --- 0.24149 0.24429 0.24745 0.24891 0.24993 Eigenvalues --- 0.25061 0.25595 0.25809 0.26173 0.26293 Eigenvalues --- 0.27512 0.28380 0.28973 0.29876 0.30782 Eigenvalues --- 0.31785 0.32797 0.33617 0.34348 0.34445 Eigenvalues --- 0.34494 0.34536 0.34670 0.34824 0.35128 Eigenvalues --- 0.35382 0.35401 0.35455 0.35490 0.35506 Eigenvalues --- 0.35586 0.35658 0.35832 0.35920 0.36362 Eigenvalues --- 0.37078 0.41094 0.41705 0.41957 0.42420 Eigenvalues --- 0.42722 0.43165 0.44109 0.45476 0.45748 Eigenvalues --- 0.46509 0.46713 0.47089 0.47526 0.47568 Eigenvalues --- 0.47751 0.48387 0.49782 0.50581 0.51903 Eigenvalues --- 0.52975 0.53645 0.55374 0.56560 0.60838 Eigenvalues --- 0.62859 0.64854 1.25726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.83794788D-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= 5.12887128D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002851 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 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0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14035 D105 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.658048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712735 2.562049 2 9 0 -3.569342 -1.145710 1.730541 3 9 0 -7.009924 -1.112711 -1.440158 4 8 0 -0.873817 0.292684 -1.257339 5 7 0 -2.132548 2.040584 0.733022 6 7 0 1.550751 -1.017048 0.228918 7 7 0 -1.825363 2.744008 -0.379309 8 7 0 -3.487073 3.761024 0.754725 9 7 0 8.663322 0.924565 -1.671480 10 6 0 -1.561681 -0.208909 -0.138300 11 6 0 -0.886406 -1.561311 0.255630 12 6 0 -1.439513 0.801496 1.027108 13 6 0 -3.038335 -0.457156 -0.476493 14 6 0 -0.805049 -2.512142 -0.941757 15 6 0 0.478815 -1.382261 0.865494 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519366 -0.240504 -1.770139 18 6 0 2.652605 -0.967581 1.054374 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850824 -0.454919 -2.114214 21 6 0 -3.124113 2.658674 1.393075 22 6 0 2.404558 -1.314513 2.360297 23 6 0 -5.722125 -0.899989 -1.132111 24 6 0 3.949583 -0.565401 0.490620 25 6 0 -2.667969 3.763305 -0.322865 26 6 0 5.112973 -0.515793 1.274683 27 6 0 4.036582 -0.219764 -0.866599 28 6 0 6.325367 -0.133875 0.724842 29 6 0 5.244015 0.163751 -1.428395 30 6 0 6.398411 0.209067 -0.633939 31 6 0 7.646697 0.603406 -1.205774 32 1 0 -1.526328 -2.011774 1.020288 33 1 0 -0.381735 1.026951 1.184761 34 1 0 -1.860911 0.400208 1.948563 35 1 0 -0.152378 -2.098508 -1.711923 36 1 0 -1.796675 -2.676628 -1.370952 37 1 0 -0.403211 -3.478144 -0.625124 38 1 0 -1.073603 1.247766 -1.313417 39 1 0 -2.815786 0.099177 -2.521706 40 1 0 -5.988854 -1.485954 0.932600 41 1 0 -5.210561 -0.283225 -3.122434 42 1 0 -3.537353 2.281088 2.318026 43 1 0 3.087666 -1.359745 3.196363 44 1 0 -2.682478 4.530207 -1.085288 45 1 0 5.078439 -0.778186 2.326765 46 1 0 3.139420 -0.256338 -1.473948 47 1 0 7.217690 -0.099651 1.340647 48 1 0 5.299213 0.428904 -2.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753459 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074700 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337300 8.722392 3.130957 4.813515 7 N 5.929271 4.756346 6.548233 2.772249 1.351461 8 N 7.155211 5.003500 6.401662 4.786114 2.189777 9 N 9.352502 12.864597 15.806791 9.567017 11.116561 10 C 3.860812 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671449 2.970286 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080396 6.380226 2.823362 5.029360 15 C 1.749877 4.146304 7.840275 3.023487 4.307277 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259292 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261114 9.980391 4.400901 5.661273 19 C 6.536948 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660828 21 C 5.958097 3.845185 6.111472 4.205524 1.341979 22 C 1.711924 6.009373 10.154637 5.139856 5.872822 23 C 7.497994 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642538 11.141734 5.201620 6.621346 25 C 7.071422 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717063 12.437496 6.550300 7.702339 27 C 4.977345 8.090277 11.097369 4.952504 6.762109 28 C 6.077176 9.997025 13.545307 7.479255 8.732964 29 C 6.294782 9.453509 12.320248 6.121582 7.912516 30 C 6.766916 10.333551 13.497427 7.299378 8.831777 31 C 8.191442 11.725224 14.758608 8.526334 10.072638 32 H 2.767058 2.329899 6.077165 3.305130 4.107510 33 H 3.269228 3.896045 7.443200 2.597141 2.072888 34 H 3.415771 2.314331 6.347022 3.356147 2.059651 35 H 4.385580 4.943078 6.933367 2.538685 5.199126 36 H 4.784625 3.886556 5.443215 3.111493 5.176061 37 H 3.822164 4.584080 7.064574 3.852313 5.940667 38 H 5.207316 4.606855 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850861 40 H 6.938574 2.570315 2.609957 5.841488 5.229474 41 H 8.361062 5.195079 2.599193 4.755796 5.453328 42 H 5.865796 3.476939 6.140078 4.881742 2.131563 43 H 2.446002 6.819838 11.113940 6.185412 6.699322 44 H 8.004505 6.397769 7.120059 4.610580 3.131596 45 H 4.432605 8.676097 12.666101 7.030072 7.904670 46 H 4.910274 7.487804 10.185465 4.056405 6.159562 47 H 6.775011 10.844644 14.532177 8.507405 9.611283 48 H 7.118726 9.942340 12.448712 6.294211 8.255003 6 7 8 9 10 6 N 0.000000 7 N 5.090544 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613807 10.723461 12.710786 0.000000 10 C 3.236537 2.974446 4.501666 10.401254 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589692 2.429041 3.609086 10.457763 1.547261 13 C 4.676622 3.424645 4.417047 11.843392 1.535092 14 C 3.025819 5.383726 7.030215 10.099184 2.554001 15 C 1.299098 4.887215 6.495684 8.873773 2.558903 16 C 5.525702 4.317968 4.703921 12.941579 2.577641 17 C 5.505029 3.702886 4.731617 12.238669 2.548810 18 C 1.377645 5.990287 7.755330 6.865801 4.445026 19 C 6.856085 5.240381 5.256582 14.238100 3.867873 20 C 6.840060 4.732488 5.278712 13.591584 3.844896 21 C 6.059748 2.198949 1.324540 12.302124 3.606846 22 C 2.315221 6.470647 7.940419 7.774370 4.816264 23 C 7.400057 5.387966 5.502785 14.510721 4.332961 24 C 2.454967 6.712598 8.607645 5.395741 5.558475 25 C 6.399519 1.323683 1.353564 11.759055 4.127519 26 C 3.746239 7.842353 9.618852 4.833166 6.829473 27 C 2.831108 6.586638 8.664915 4.833638 5.645448 28 C 4.880870 8.714113 10.557230 3.511223 7.934492 29 C 4.216773 7.598317 9.692177 3.511352 6.936910 30 C 5.074218 8.609369 10.595640 2.591960 7.986452 31 C 6.468753 9.746033 11.737757 1.163423 9.305567 32 H 3.329289 4.966464 6.102478 10.940598 2.143339 33 H 2.970870 2.734714 4.159712 9.485867 2.161044 34 H 4.074952 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293836 7.179043 9.319720 2.834256 36 H 4.064363 5.510669 6.987081 11.066637 2.768445 37 H 3.256432 6.387341 7.988726 10.133151 3.502421 38 H 3.794130 1.917405 4.051976 9.748866 1.934172 39 H 5.280013 3.544846 4.959309 11.540108 2.710778 40 H 7.586876 6.078514 5.815610 15.075746 4.730490 41 H 7.581913 5.305510 5.861631 14.001738 4.714329 42 H 6.413336 3.228129 2.153288 12.907858 4.017076 43 H 3.359356 7.332399 8.683954 7.746090 5.836165 44 H 7.100662 2.103225 2.150503 11.919373 4.961067 45 H 4.111277 8.209212 9.820577 5.633535 7.105759 46 H 2.449960 5.903337 8.063286 5.652172 4.887387 47 H 5.847372 9.634390 11.394739 3.494536 8.903739 48 H 4.845005 7.779950 9.937718 3.494976 7.277164 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491225 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458229 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910131 2.533953 3.634699 6.129180 5.439539 22 C 3.914202 4.586041 6.197380 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178119 6.532586 24 C 4.943059 5.585569 7.055353 5.333669 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688170 8.337498 6.627292 4.732190 27 C 5.224457 5.883597 7.089639 5.357428 4.124227 28 C 7.366641 7.826854 9.445985 7.699126 5.980001 29 C 6.587400 7.148830 8.359962 6.632375 5.509919 30 C 7.549445 8.033872 9.461544 7.706463 6.310486 31 C 8.923875 9.358644 10.762274 9.011568 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768255 1.089811 2.828833 4.236812 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767403 3.870589 2.131180 3.654899 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103433 2.873429 3.944152 6.408333 5.626685 43 H 4.947907 5.465526 7.199473 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831412 8.593214 6.950199 4.863821 46 H 4.571834 5.323619 6.260982 4.575010 3.717460 47 H 8.306027 8.709623 10.421893 8.682962 6.876285 48 H 7.049861 7.605353 8.620294 6.947992 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782934 4.308989 6.828976 4.544744 4.997707 22 C 6.662965 7.301157 1.373800 8.015928 8.567422 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810364 1.470278 9.276800 9.178482 25 C 4.912883 4.341654 7.251660 5.585754 5.076140 26 C 9.126860 9.157730 2.511187 10.493886 10.524523 27 C 8.144118 7.609807 2.482893 9.442483 8.977629 28 C 10.326900 10.156529 3.780587 11.685772 11.535622 29 C 9.465717 8.779355 3.762906 10.747301 10.137006 30 C 10.484848 9.992766 4.273870 11.806907 11.365623 31 C 11.831719 11.212121 5.702387 13.139238 12.575109 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140080 4.492505 3.633508 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169340 5.116344 35 H 4.550026 3.846060 4.098698 5.568038 4.993858 36 H 3.346539 3.010269 5.347816 4.128546 3.849189 37 H 4.527172 4.637219 4.296702 5.489205 5.580192 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803316 7.103960 4.406804 5.371749 43 H 7.581777 8.340966 2.220628 8.923809 9.593777 44 H 5.799099 4.891736 7.954051 6.368645 5.532802 45 H 9.238800 9.539181 2.745819 10.610348 10.881960 46 H 7.395886 6.665389 2.671192 8.646766 8.018315 47 H 11.250403 11.179500 4.655670 12.619084 12.558317 48 H 9.814882 8.872305 4.630204 11.040468 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078417 8.855040 0.000000 24 C 7.825998 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949305 0.000000 26 C 8.828411 3.025231 11.105837 1.403814 9.022522 27 C 8.041585 3.778206 9.785988 1.403238 7.817384 28 C 9.876109 4.409236 12.213815 2.425990 9.857271 29 C 9.176650 4.960038 11.021596 2.426899 8.762333 30 C 10.039314 5.218966 12.181362 2.803782 9.743132 31 C 11.268917 6.623843 13.453291 4.232318 10.823901 32 H 4.950250 4.211136 4.844957 5.688422 6.038124 33 H 3.197898 3.824627 6.131946 4.666662 3.871361 34 H 2.646680 4.615628 5.107841 6.067935 4.137770 35 H 6.411162 4.871914 5.726667 4.901805 6.528287 36 H 6.153648 5.781690 4.315397 6.398609 6.582581 37 H 7.009777 4.634394 5.932518 5.354976 7.593357 38 H 3.677003 5.670896 5.123912 5.636890 3.138651 39 H 4.687388 7.285909 3.372849 7.435454 4.275814 40 H 5.059320 8.515696 2.162760 9.990760 6.337127 41 H 5.779088 9.440018 2.145572 9.850990 5.538660 42 H 1.081144 6.945246 5.176478 8.215602 3.150730 43 H 7.614836 1.080596 9.826469 2.948716 8.471006 44 H 3.136871 8.480020 6.223236 8.510754 1.081498 45 H 8.942351 2.727344 11.341554 2.165877 9.362292 46 H 7.479904 4.044897 8.891464 2.147419 7.155997 47 H 10.703457 5.067723 13.198254 3.408812 10.743182 48 H 9.535017 5.902241 11.182563 3.410022 8.901839 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078547 7.521071 8.394647 33 H 5.707886 5.028310 6.822336 6.262808 7.067318 34 H 7.065992 6.564292 8.294450 7.870181 8.655764 35 H 6.256894 4.668151 7.194358 5.858265 7.028499 36 H 7.707907 6.349601 8.765016 7.592257 8.719510 37 H 6.543171 5.512451 7.634154 6.767556 7.736774 38 H 6.934128 5.335474 7.797961 6.410976 7.574403 39 H 8.812263 7.056631 9.703353 8.133873 9.406230 40 H 11.149386 10.264001 12.389969 11.596257 12.600455 41 H 11.223372 9.518533 12.161475 10.600364 11.882895 42 H 9.150915 8.588399 10.278304 9.779122 10.570089 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581264 8.231392 10.303955 9.056100 10.066703 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387477 3.251307 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267537 4.749929 0.000000 36 H 9.998159 2.496627 4.717013 4.526613 1.776005 37 H 9.044182 2.473664 4.855103 4.877537 1.774104 38 H 8.744737 4.034321 2.601602 3.461029 3.493567 39 H 10.556963 4.320247 4.530260 4.581016 3.546732 40 H 13.959453 4.494254 6.149639 4.650774 6.436861 41 H 13.029535 5.807202 6.601972 6.115737 5.556078 42 H 11.845453 4.914978 3.579815 2.546501 6.846853 43 H 6.634571 5.142896 4.666862 5.398412 5.927472 44 H 11.051069 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863121 7.048846 6.739117 46 H 4.596370 5.574224 4.595008 6.094911 3.779704 47 H 2.676302 8.956378 7.684061 9.112652 8.223839 48 H 2.676193 8.049180 6.786259 8.418474 6.057716 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172997 4.713254 2.411311 0.000000 40 H 4.929343 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420082 7.187053 4.508347 5.357648 4.703176 43 H 6.815521 5.592638 6.667338 8.347185 9.355414 44 H 7.266685 8.339094 3.662640 4.659946 7.155290 45 H 8.033952 6.786155 7.429874 9.305709 11.177191 46 H 5.498495 4.863206 4.476345 6.057117 9.519917 47 H 9.759731 8.564847 8.809378 10.753043 13.285374 48 H 7.824546 7.156758 6.530061 8.121807 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485545 7.610389 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653423 9.142817 2.248908 10.002648 0.000000 46 H 8.511193 8.086835 4.799165 7.546957 4.298551 47 H 13.206597 11.058669 4.699853 11.195270 2.451375 48 H 10.553511 10.223799 6.348143 9.081313 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799538929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000457 -0.000003124 -0.000002092 2 9 0.000000279 -0.000002309 -0.000000751 3 9 -0.000000184 0.000001459 -0.000000259 4 8 -0.000000222 0.000001514 0.000000651 5 7 -0.000000031 -0.000000958 0.000002908 6 7 -0.000000028 -0.000000328 -0.000001387 7 7 -0.000000198 0.000000309 0.000003877 8 7 -0.000000123 -0.000001105 0.000005255 9 7 -0.000000264 0.000002385 -0.000000000 10 6 -0.000000045 0.000000134 0.000000087 11 6 0.000000169 -0.000000468 -0.000001693 12 6 0.000000112 -0.000001261 0.000001292 13 6 -0.000000104 0.000000393 -0.000000013 14 6 -0.000000052 0.000001109 -0.000002859 15 6 0.000000146 -0.000000966 -0.000001674 16 6 0.000000175 -0.000000711 -0.000000593 17 6 -0.000000193 0.000002014 0.000000414 18 6 0.000000190 -0.000001161 -0.000001391 19 6 0.000000071 -0.000000454 -0.000000505 20 6 -0.000000231 0.000002386 0.000000236 21 6 0.000000204 -0.000001952 0.000003805 22 6 0.000000369 -0.000002864 -0.000001800 23 6 -0.000000160 0.000001096 -0.000000139 24 6 0.000000089 -0.000000462 -0.000001168 25 6 -0.000000118 0.000000267 0.000005075 26 6 0.000000325 -0.000001358 -0.000001241 27 6 -0.000000091 0.000001227 -0.000000792 28 6 0.000000136 -0.000000608 -0.000001230 29 6 0.000000003 0.000001988 -0.000000300 30 6 -0.000000009 0.000001035 -0.000000556 31 6 -0.000000485 0.000001691 -0.000000090 32 1 0.000000251 -0.000001356 -0.000002139 33 1 0.000000111 -0.000001507 0.000001434 34 1 0.000000268 -0.000002479 0.000000848 35 1 -0.000000166 0.000002070 -0.000002438 36 1 -0.000000078 0.000001584 -0.000002927 37 1 0.000000058 0.000000711 -0.000004116 38 1 -0.000000225 0.000001525 0.000001780 39 1 -0.000000379 0.000002966 0.000000659 40 1 0.000000188 -0.000001425 -0.000000856 41 1 -0.000000448 0.000003600 0.000000507 42 1 0.000000215 -0.000003025 0.000003439 43 1 0.000000539 -0.000003848 -0.000002006 44 1 -0.000000351 0.000001225 0.000006068 45 1 0.000000327 -0.000002731 -0.000001542 46 1 -0.000000248 0.000001940 -0.000000651 47 1 0.000000154 -0.000001412 -0.000001054 48 1 -0.000000402 0.000003246 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000050 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 22 23 24 25 26 27 28 44 DE= 1.50D-11 DEPred=-6.66D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00068 0.00233 0.00329 0.00335 0.00458 Eigenvalues --- 0.00522 0.00987 0.01210 0.01374 0.01495 Eigenvalues --- 0.01788 0.01813 0.01940 0.02047 0.02062 Eigenvalues --- 0.02127 0.02149 0.02160 0.02167 0.02178 Eigenvalues --- 0.02186 0.02188 0.02203 0.02213 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02458 Eigenvalues --- 0.02505 0.02663 0.02948 0.03840 0.04331 Eigenvalues --- 0.04721 0.04898 0.05052 0.05416 0.05527 Eigenvalues --- 0.05591 0.05684 0.05787 0.05917 0.06624 Eigenvalues --- 0.06751 0.07985 0.08904 0.09308 0.12356 Eigenvalues --- 0.13311 0.14821 0.15074 0.15910 0.15997 Eigenvalues --- 0.15998 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16050 0.16090 0.16288 0.16355 0.17022 Eigenvalues --- 0.17911 0.18699 0.19742 0.20222 0.21903 Eigenvalues --- 0.22469 0.22752 0.23186 0.23665 0.23962 Eigenvalues --- 0.24155 0.24431 0.24748 0.24883 0.24991 Eigenvalues --- 0.25058 0.25588 0.25794 0.26171 0.26285 Eigenvalues --- 0.27520 0.28402 0.28938 0.29805 0.30777 Eigenvalues --- 0.31775 0.32811 0.33612 0.34360 0.34445 Eigenvalues --- 0.34493 0.34537 0.34659 0.34825 0.35130 Eigenvalues --- 0.35382 0.35401 0.35459 0.35491 0.35507 Eigenvalues --- 0.35587 0.35664 0.35826 0.35920 0.36360 Eigenvalues --- 0.37088 0.41078 0.41753 0.42016 0.42427 Eigenvalues --- 0.42729 0.43201 0.44080 0.45478 0.45751 Eigenvalues --- 0.46501 0.46725 0.47085 0.47525 0.47568 Eigenvalues --- 0.47752 0.48384 0.49815 0.50515 0.51914 Eigenvalues --- 0.52973 0.53664 0.55371 0.56564 0.60842 Eigenvalues --- 0.62775 0.64884 1.25733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.36312807D-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: 0.16941 0.83059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002481 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 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0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.845905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712740 2.562055 2 9 0 -3.569342 -1.145699 1.730546 3 9 0 -7.009924 -1.112713 -1.440154 4 8 0 -0.873815 0.292674 -1.257341 5 7 0 -2.132542 2.040587 0.733010 6 7 0 1.550749 -1.017049 0.228924 7 7 0 -1.825357 2.744004 -0.379324 8 7 0 -3.487065 3.761029 0.754705 9 7 0 8.663312 0.924587 -1.671479 10 6 0 -1.561679 -0.208912 -0.138300 11 6 0 -0.886407 -1.561313 0.255637 12 6 0 -1.439510 0.801498 1.027102 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512150 -0.941746 15 6 0 0.478814 -1.382262 0.865500 16 6 0 -3.969024 -0.908899 0.460819 17 6 0 -3.519365 -0.240512 -1.770140 18 6 0 2.652604 -0.967585 1.054378 19 6 0 -5.304030 -1.136667 0.169148 20 6 0 -4.850823 -0.454928 -2.114213 21 6 0 -3.124106 2.658682 1.393061 22 6 0 2.404559 -1.314519 2.360301 23 6 0 -5.722125 -0.899991 -1.132108 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667961 3.763302 -0.322885 26 6 0 5.112981 -0.515836 1.274674 27 6 0 4.036568 -0.219719 -0.866585 28 6 0 6.325373 -0.133912 0.724833 29 6 0 5.244000 0.163803 -1.428382 30 6 0 6.398405 0.209077 -0.633936 31 6 0 7.646689 0.603422 -1.205772 32 1 0 -1.526330 -2.011772 1.020297 33 1 0 -0.381732 1.026952 1.184754 34 1 0 -1.860909 0.400216 1.948560 35 1 0 -0.152380 -2.098521 -1.711913 36 1 0 -1.796678 -2.676637 -1.370940 37 1 0 -0.403215 -3.478152 -0.625108 38 1 0 -1.073600 1.247756 -1.313425 39 1 0 -2.815784 0.099163 -2.521707 40 1 0 -5.988855 -1.485944 0.932606 41 1 0 -5.210560 -0.283239 -3.122434 42 1 0 -3.537347 2.281101 2.318013 43 1 0 3.087667 -1.359749 3.196366 44 1 0 -2.682468 4.530200 -1.085312 45 1 0 5.078457 -0.778269 2.326747 46 1 0 3.139399 -0.256261 -1.473924 47 1 0 7.217704 -0.099721 1.340628 48 1 0 5.299188 0.428992 -2.478887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074709 3.634816 6.201193 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130954 4.813510 7 N 5.929279 4.756346 6.548233 2.772249 1.351461 8 N 7.155220 5.003500 6.401664 4.786113 2.189777 9 N 9.352503 12.864591 15.806785 9.567008 11.116542 10 C 3.860816 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671457 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080397 6.380226 2.823362 5.029359 15 C 1.749877 4.146304 7.840274 3.023487 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659570 18 C 2.537943 6.261114 9.980391 4.400901 5.661272 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958106 3.845185 6.111473 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139859 5.872827 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642536 11.141732 5.201618 6.621340 25 C 7.071430 5.396977 6.623931 4.017142 2.090296 26 C 4.702049 8.717069 12.437499 6.550307 7.702357 27 C 4.977345 8.090266 11.097360 4.952485 6.762072 28 C 6.077177 9.997028 13.545308 7.479258 8.732975 29 C 6.294781 9.453497 12.320238 6.121562 7.912478 30 C 6.766916 10.333546 13.497422 7.299371 8.831763 31 C 8.191442 11.725218 14.758603 8.526325 10.072620 32 H 2.767058 2.329900 6.077164 3.305130 4.107510 33 H 3.269237 3.896044 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943079 6.933367 2.538684 5.199125 36 H 4.784622 3.886557 5.443215 3.111492 5.176061 37 H 3.822158 4.584081 7.064574 3.852312 5.940667 38 H 5.207322 4.606855 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325363 3.850862 40 H 6.938576 2.570315 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865805 3.476939 6.140080 4.881742 2.131563 43 H 2.446002 6.819840 11.113941 6.185415 6.699328 44 H 8.004513 6.397768 7.120060 4.610580 3.131596 45 H 4.432607 8.676110 12.666110 7.030089 7.904711 46 H 4.910272 7.487786 10.185451 4.056369 6.159499 47 H 6.775012 10.844652 14.532181 8.507415 9.611307 48 H 7.118726 9.942324 12.448697 6.294182 8.254946 6 7 8 9 10 6 N 0.000000 7 N 5.090539 0.000000 8 N 6.963192 2.254247 0.000000 9 N 7.613806 10.723438 12.710760 0.000000 10 C 3.236534 2.974446 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589687 2.429041 3.609086 10.457749 1.547261 13 C 4.676620 3.424645 4.417047 11.843384 1.535092 14 C 3.025821 5.383726 7.030214 10.099188 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525701 4.317968 4.703922 12.941572 2.577641 17 C 5.505027 3.702887 4.731618 12.238661 2.548810 18 C 1.377645 5.990286 7.755329 6.865801 4.445026 19 C 6.856083 5.240381 5.256583 14.238094 3.867873 20 C 6.840059 4.732489 5.278713 13.591576 3.844896 21 C 6.059743 2.198949 1.324540 12.302102 3.606846 22 C 2.315221 6.470652 7.940425 7.774371 4.816267 23 C 7.400055 5.387967 5.502787 14.510714 4.332961 24 C 2.454967 6.712591 8.607638 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759029 4.127519 26 C 3.746239 7.842372 9.618873 4.833165 6.829480 27 C 2.831108 6.586596 8.664871 4.833638 5.645431 28 C 4.880870 8.714124 10.557244 3.511223 7.934496 29 C 4.216773 7.598274 9.692130 3.511351 6.936894 30 C 5.074217 8.609352 10.595621 2.591960 7.986446 31 C 6.468752 9.746012 11.737734 1.163423 9.305559 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970865 2.734714 4.159713 9.485851 2.161044 34 H 4.074948 3.303581 3.919787 11.141763 2.194438 35 H 2.799479 5.293836 7.179042 9.319724 2.834256 36 H 4.064365 5.510669 6.987081 11.066640 2.768445 37 H 3.256435 6.387341 7.988726 10.133160 3.502421 38 H 3.794126 1.917404 4.051976 9.748852 1.934172 39 H 5.280011 3.544847 4.959310 11.540099 2.710778 40 H 7.586875 6.078515 5.815611 15.075740 4.730490 41 H 7.581911 5.305511 5.861632 14.001730 4.714329 42 H 6.413331 3.228129 2.153288 12.907838 4.017077 43 H 3.359356 7.332405 8.683961 7.746091 5.836168 44 H 7.100657 2.103225 2.150503 11.919344 4.961067 45 H 4.111276 8.209255 9.820626 5.633535 7.105775 46 H 2.449959 5.903265 8.063214 5.652172 4.887358 47 H 5.847371 9.634415 11.394769 3.494535 8.903748 48 H 4.845004 7.779883 9.937646 3.494976 7.277140 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533953 3.634700 6.129180 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585564 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688183 8.337503 6.627285 4.732190 27 C 5.224456 5.883568 7.089626 5.357441 4.124226 28 C 7.366640 7.826862 9.445987 7.699121 5.980001 29 C 6.587399 7.148801 8.359948 6.632387 5.509918 30 C 7.549444 8.033861 9.461538 7.706466 6.310485 31 C 8.923873 9.358631 10.762267 9.011571 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873429 3.944152 6.408333 5.626685 43 H 4.947907 5.465531 7.199475 5.797004 3.498508 44 H 6.490802 4.462114 5.036968 7.289719 6.982592 45 H 6.362566 6.831444 8.593227 6.950184 4.863821 46 H 4.571833 5.323570 6.260959 4.575035 3.717458 47 H 8.306026 8.709641 10.421900 8.682952 6.876285 48 H 7.049859 7.605312 8.620273 6.948011 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308990 6.828975 4.544745 4.997708 22 C 6.662966 7.301158 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810362 1.470278 9.276799 9.178480 25 C 4.912884 4.341655 7.251659 5.585755 5.076141 26 C 9.126865 9.157734 2.511187 10.493890 10.524527 27 C 8.144107 7.609795 2.482893 9.442473 8.977618 28 C 10.326903 10.156531 3.780588 11.685774 11.535623 29 C 9.465705 8.779341 3.762906 10.747290 10.136994 30 C 10.484843 9.992760 4.273870 11.806902 11.365617 31 C 11.831713 11.212114 5.702387 13.139232 12.575102 32 H 2.737900 3.859544 4.307550 3.970047 4.827128 33 H 4.140080 4.492506 3.633507 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169340 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993858 36 H 3.346539 3.010268 5.347816 4.128546 3.849188 37 H 4.527172 4.637219 4.296702 5.489205 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803317 7.103959 4.406805 5.371750 43 H 7.581779 8.340968 2.220628 8.923810 9.593778 44 H 5.799099 4.891736 7.954050 6.368645 5.532803 45 H 9.238812 9.539193 2.745819 10.610358 10.881970 46 H 7.395867 6.665368 2.671191 8.646750 8.018297 47 H 11.250409 11.179506 4.655670 12.619090 12.558322 48 H 9.814865 8.872285 4.630204 11.040453 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078418 8.855041 0.000000 24 C 7.825992 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632856 7.949298 0.000000 26 C 8.828430 3.025232 11.105841 1.403814 9.022543 27 C 8.041545 3.778205 9.785978 1.403238 7.817339 28 C 9.876121 4.409237 12.213817 2.425990 9.857284 29 C 9.176609 4.960038 11.021585 2.426899 8.762285 30 C 10.039298 5.218966 12.181357 2.803782 9.743113 31 C 11.268897 6.623843 13.453285 4.232318 10.823878 32 H 4.950251 4.211136 4.844956 5.688422 6.038124 33 H 3.197898 3.824632 6.131946 4.666656 3.871361 34 H 2.646680 4.615633 5.107841 6.067931 4.137771 35 H 6.411162 4.871912 5.726667 4.901806 6.528286 36 H 6.153648 5.781688 4.315397 6.398610 6.582581 37 H 7.009777 4.634390 5.932518 5.354979 7.593357 38 H 3.677002 5.670900 5.123912 5.636886 3.138650 39 H 4.687388 7.285910 3.372849 7.435452 4.275815 40 H 5.059321 8.515697 2.162760 9.990758 6.337128 41 H 5.779089 9.440019 2.145572 9.850988 5.538662 42 H 1.081144 6.945252 5.176479 8.215597 3.150730 43 H 7.614843 1.080596 9.826470 2.948716 8.471012 44 H 3.136871 8.480026 6.223237 8.510747 1.081498 45 H 8.942396 2.727346 11.341563 2.165877 9.362340 46 H 7.479839 4.044896 8.891447 2.147419 7.155921 47 H 10.703484 5.067724 13.198259 3.408812 10.743212 48 H 9.534955 5.902241 11.182547 3.410022 8.901765 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707902 5.028276 6.822345 6.262776 7.067306 34 H 7.066004 6.564267 8.294457 7.870156 8.655755 35 H 6.256886 4.668165 7.194352 5.858277 7.028501 36 H 7.707900 6.349612 8.765011 7.592268 8.719512 37 H 6.543157 5.512474 7.634146 6.767578 7.736780 38 H 6.934140 5.335445 7.797968 6.410947 7.574392 39 H 8.812267 7.056618 9.703355 8.133859 9.406224 40 H 11.149390 10.263992 12.389971 11.596248 12.600451 41 H 11.223375 9.518522 12.161476 10.600352 11.882889 42 H 9.150934 8.588362 10.278316 9.779084 10.570074 43 H 2.916674 4.325235 4.253692 5.325342 5.300322 44 H 9.581286 8.231344 10.303969 9.056049 10.066683 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387463 3.251307 0.000000 34 H 10.019257 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749929 0.000000 36 H 9.998162 2.496627 4.717013 4.526613 1.776005 37 H 9.044190 2.473664 4.855103 4.877537 1.774104 38 H 8.744724 4.034321 2.601602 3.461029 3.493567 39 H 10.556955 4.320246 4.530261 4.581016 3.546731 40 H 13.959447 4.494253 6.149639 4.650774 6.436861 41 H 13.029528 5.807201 6.601973 6.115737 5.556078 42 H 11.845435 4.914979 3.579815 2.546501 6.846853 43 H 6.634572 5.142897 4.666868 5.398417 5.927470 44 H 11.051044 6.969049 4.766481 5.190001 7.122775 45 H 4.580784 6.844819 5.863159 7.048876 6.739102 46 H 4.596371 5.574225 4.594950 6.094870 3.779731 47 H 2.676302 8.956377 7.684082 9.112669 8.223828 48 H 2.676193 8.049181 6.786212 8.418438 6.057736 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929344 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420083 7.187053 4.508347 5.357649 4.703177 43 H 6.815519 5.592634 6.667342 8.347187 9.355415 44 H 7.266685 8.339094 3.662640 4.659946 7.155291 45 H 8.033938 6.786128 7.429901 9.305720 11.177201 46 H 5.498516 4.863249 4.476292 6.057094 9.519902 47 H 9.759722 8.564830 8.809394 10.753050 13.285379 48 H 7.824563 7.156792 6.530016 8.121785 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485546 7.610395 0.000000 44 H 5.806058 4.167960 9.290788 0.000000 45 H 11.653432 9.142861 2.248911 10.002697 0.000000 46 H 8.511176 8.086775 4.799164 7.546878 4.298551 47 H 13.206602 11.058695 4.699855 11.195301 2.451375 48 H 10.553493 10.223742 6.348143 9.081233 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801943802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000419 -0.000003167 -0.000002083 2 9 0.000000291 -0.000002307 -0.000000755 3 9 -0.000000123 0.000001471 -0.000000239 4 8 -0.000000205 0.000001444 0.000000612 5 7 -0.000000045 -0.000001072 0.000003035 6 7 0.000000073 -0.000000311 -0.000001333 7 7 -0.000000084 0.000000463 0.000003601 8 7 0.000000046 -0.000001245 0.000005247 9 7 -0.000000283 0.000002379 0.000000014 10 6 0.000000050 0.000000108 0.000000070 11 6 0.000000160 -0.000000447 -0.000001687 12 6 0.000000156 -0.000001397 0.000001276 13 6 -0.000000016 0.000000436 0.000000013 14 6 -0.000000035 0.000001106 -0.000002866 15 6 0.000000155 -0.000000962 -0.000001678 16 6 0.000000073 -0.000000772 -0.000000425 17 6 -0.000000300 0.000002026 0.000000251 18 6 0.000000184 -0.000001153 -0.000001484 19 6 0.000000034 -0.000000443 -0.000000574 20 6 -0.000000279 0.000002366 0.000000282 21 6 -0.000000035 -0.000001670 0.000003823 22 6 0.000000404 -0.000002833 -0.000001840 23 6 -0.000000150 0.000001112 -0.000000164 24 6 0.000000101 -0.000000462 -0.000001166 25 6 -0.000000263 0.000000253 0.000005219 26 6 0.000000181 -0.000001371 -0.000001270 27 6 -0.000000122 0.000001176 -0.000000668 28 6 0.000000093 -0.000000646 -0.000000994 29 6 -0.000000185 0.000001946 -0.000000403 30 6 -0.000000081 0.000001027 -0.000000564 31 6 -0.000000217 0.000001775 -0.000000222 32 1 0.000000229 -0.000001356 -0.000002127 33 1 0.000000142 -0.000001490 0.000001434 34 1 0.000000245 -0.000002490 0.000000870 35 1 -0.000000165 0.000002076 -0.000002436 36 1 -0.000000092 0.000001586 -0.000002928 37 1 0.000000053 0.000000720 -0.000004113 38 1 -0.000000252 0.000001577 0.000001811 39 1 -0.000000344 0.000002972 0.000000657 40 1 0.000000202 -0.000001420 -0.000000855 41 1 -0.000000432 0.000003602 0.000000522 42 1 0.000000246 -0.000003043 0.000003428 43 1 0.000000534 -0.000003843 -0.000002002 44 1 -0.000000331 0.000001185 0.000006078 45 1 0.000000341 -0.000002685 -0.000001562 46 1 -0.000000205 0.000001912 -0.000000662 47 1 0.000000201 -0.000001368 -0.000001041 48 1 -0.000000368 0.000003231 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000025 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 22 23 24 25 26 27 45 DE= -5.00D-12 DEPred=-1.85D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00232 0.00324 0.00352 0.00476 Eigenvalues --- 0.00530 0.00988 0.01213 0.01380 0.01494 Eigenvalues --- 0.01791 0.01819 0.01944 0.02047 0.02061 Eigenvalues --- 0.02127 0.02148 0.02159 0.02168 0.02178 Eigenvalues --- 0.02186 0.02191 0.02203 0.02212 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02459 Eigenvalues --- 0.02505 0.02675 0.02951 0.03832 0.04187 Eigenvalues --- 0.04709 0.04897 0.05052 0.05424 0.05537 Eigenvalues --- 0.05590 0.05684 0.05786 0.05917 0.06632 Eigenvalues --- 0.06765 0.07993 0.08899 0.09300 0.12372 Eigenvalues --- 0.13159 0.14748 0.15095 0.15911 0.15994 Eigenvalues --- 0.15997 0.16004 0.16007 0.16009 0.16010 Eigenvalues --- 0.16049 0.16091 0.16281 0.16350 0.17028 Eigenvalues --- 0.17898 0.18691 0.19711 0.20216 0.21901 Eigenvalues --- 0.22469 0.22750 0.23188 0.23666 0.23971 Eigenvalues --- 0.24164 0.24413 0.24738 0.24886 0.24993 Eigenvalues --- 0.25058 0.25578 0.25815 0.26176 0.26283 Eigenvalues --- 0.27517 0.28409 0.28956 0.29838 0.30782 Eigenvalues --- 0.31774 0.32810 0.33558 0.34345 0.34444 Eigenvalues --- 0.34493 0.34531 0.34667 0.34819 0.35118 Eigenvalues --- 0.35380 0.35401 0.35457 0.35490 0.35506 Eigenvalues --- 0.35588 0.35671 0.35826 0.35919 0.36323 Eigenvalues --- 0.37107 0.41050 0.41718 0.41908 0.42421 Eigenvalues --- 0.42719 0.43180 0.44034 0.45450 0.45736 Eigenvalues --- 0.46505 0.46730 0.47103 0.47521 0.47572 Eigenvalues --- 0.47752 0.48363 0.49788 0.50562 0.51910 Eigenvalues --- 0.52975 0.53628 0.55391 0.56556 0.60777 Eigenvalues --- 0.62747 0.64788 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.96306860D-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: 0.69355 0.30645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001610 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.518081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712719 2.562059 2 9 0 -3.569346 -1.145710 1.730541 3 9 0 -7.009917 -1.112723 -1.440171 4 8 0 -0.873815 0.292688 -1.257332 5 7 0 -2.132556 2.040588 0.733021 6 7 0 1.550752 -1.017044 0.228924 7 7 0 -1.825367 2.744012 -0.379307 8 7 0 -3.487088 3.761022 0.754715 9 7 0 8.663324 0.924551 -1.671493 10 6 0 -1.561681 -0.208905 -0.138295 11 6 0 -0.886404 -1.561305 0.255639 12 6 0 -1.439519 0.801501 1.027112 13 6 0 -3.038333 -0.457156 -0.476492 14 6 0 -0.805045 -2.512140 -0.941746 15 6 0 0.478817 -1.382251 0.865502 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519361 -0.240506 -1.770140 18 6 0 2.652607 -0.967575 1.054378 19 6 0 -5.304028 -1.136678 0.169136 20 6 0 -4.850817 -0.454925 -2.114219 21 6 0 -3.124128 2.658674 1.393068 22 6 0 2.404562 -1.314502 2.360303 23 6 0 -5.722121 -0.899997 -1.132120 24 6 0 3.949585 -0.565400 0.490621 25 6 0 -2.667977 3.763306 -0.322869 26 6 0 5.112983 -0.515823 1.274674 27 6 0 4.036576 -0.219737 -0.866592 28 6 0 6.325377 -0.133909 0.724829 29 6 0 5.244009 0.163775 -1.428392 30 6 0 6.398413 0.209060 -0.633945 31 6 0 7.646698 0.603395 -1.205783 32 1 0 -1.526326 -2.011768 1.020298 33 1 0 -0.381743 1.026959 1.184768 34 1 0 -1.860921 0.400214 1.948566 35 1 0 -0.152376 -2.098506 -1.711913 36 1 0 -1.796671 -2.676629 -1.370940 37 1 0 -0.403205 -3.478140 -0.625110 38 1 0 -1.073602 1.247769 -1.313412 39 1 0 -2.815779 0.099176 -2.521704 40 1 0 -5.988855 -1.485961 0.932591 41 1 0 -5.210551 -0.283232 -3.122440 42 1 0 -3.537374 2.281087 2.318016 43 1 0 3.087670 -1.359730 3.196368 44 1 0 -2.682483 4.530207 -1.085293 45 1 0 5.078456 -0.778240 2.326750 46 1 0 3.139408 -0.256287 -1.473933 47 1 0 7.217707 -0.099710 1.340626 48 1 0 5.299200 0.428948 -2.478901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074701 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337304 8.722391 3.130955 4.813521 7 N 5.929268 4.756349 6.548236 2.772250 1.351461 8 N 7.155213 5.003501 6.401659 4.786112 2.189776 9 N 9.352502 12.864603 15.806786 9.567016 11.116575 10 C 3.860812 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420147 2.919260 14 C 3.916592 4.080393 6.380222 2.823363 5.029360 15 C 1.749877 4.146308 7.840275 3.023484 4.307278 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259293 3.616167 3.612980 2.747031 3.659568 18 C 2.537943 6.261121 9.980392 4.400900 5.661281 19 C 6.536954 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660827 21 C 5.958100 3.845185 6.111468 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139854 5.872828 23 C 7.497999 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642545 11.141733 5.201619 6.621357 25 C 7.071421 5.396980 6.623931 4.017141 2.090296 26 C 4.702049 8.717076 12.437500 6.550305 7.702368 27 C 4.977345 8.090277 11.097362 4.952494 6.762102 28 C 6.077177 9.997037 13.545309 7.479259 8.732991 29 C 6.294781 9.453509 12.320240 6.121573 7.912512 30 C 6.766916 10.333557 13.497423 7.299377 8.831790 31 C 8.191442 11.725230 14.758603 8.526333 10.072651 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269226 3.896046 7.443201 2.597141 2.072888 34 H 3.415775 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943075 6.933360 2.538685 5.199126 36 H 4.784626 3.886550 5.443210 3.111496 5.176061 37 H 3.822165 4.584078 7.064572 3.852314 5.940668 38 H 5.207313 4.606857 6.389666 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850859 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453327 42 H 5.865801 3.476936 6.140071 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185409 6.699328 44 H 8.004503 6.397772 7.120062 4.610580 3.131596 45 H 4.432606 8.676115 12.666110 7.030082 7.904711 46 H 4.910273 7.487798 10.185452 4.056384 6.159537 47 H 6.775012 10.844660 14.532182 8.507414 9.611320 48 H 7.118726 9.942337 12.448698 6.294197 8.254988 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963204 2.254247 0.000000 9 N 7.613806 10.723470 12.710804 0.000000 10 C 3.236538 2.974448 4.501664 10.401256 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589699 2.429041 3.609086 10.457774 1.547261 13 C 4.676622 3.424648 4.417044 11.843391 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317972 4.703920 12.941581 2.577641 17 C 5.505027 3.702888 4.731613 12.238664 2.548809 18 C 1.377645 5.990291 7.755339 6.865801 4.445028 19 C 6.856085 5.240385 5.256581 14.238100 3.867873 20 C 6.840058 4.732491 5.278708 13.591577 3.844895 21 C 6.059756 2.198949 1.324540 12.302143 3.606844 22 C 2.315221 6.470649 7.940427 7.774370 4.816266 23 C 7.400056 5.387970 5.502782 14.510717 4.332961 24 C 2.454967 6.712604 8.607658 5.395741 5.558478 25 C 6.399523 1.323683 1.353564 11.759068 4.127519 26 C 3.746239 7.842377 9.618887 4.833165 6.829482 27 C 2.831108 6.586625 8.664906 4.833637 5.645442 28 C 4.880870 8.714136 10.557265 3.511223 7.934500 29 C 4.216773 7.598308 9.692172 3.511351 6.936906 30 C 5.074217 8.609377 10.595656 2.591960 7.986454 31 C 6.468753 9.746041 11.737775 1.163423 9.305569 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970879 2.734713 4.159713 9.485881 2.161044 34 H 4.074960 3.303581 3.919787 11.141789 2.194438 35 H 2.799474 5.293838 7.179040 9.319714 2.834255 36 H 4.064361 5.510672 6.987078 11.066631 2.768446 37 H 3.256428 6.387342 7.988724 10.133141 3.502421 38 H 3.794129 1.917406 4.051975 9.748868 1.934172 39 H 5.280010 3.544847 4.959304 11.540100 2.710778 40 H 7.586878 6.078519 5.815609 15.075747 4.730490 41 H 7.581909 5.305513 5.861625 14.001728 4.714329 42 H 6.413345 3.228129 2.153288 12.907880 4.017074 43 H 3.359356 7.332399 8.683963 7.746090 5.836167 44 H 7.100665 2.103225 2.150503 11.919384 4.961067 45 H 4.111276 8.209249 9.820628 5.633535 7.105773 46 H 2.449959 5.903304 8.063256 5.652172 4.887373 47 H 5.847371 9.634423 11.394787 3.494535 8.903751 48 H 4.845005 7.779927 9.937698 3.494976 7.277155 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749408 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533954 3.634696 6.129178 5.439542 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178115 6.532587 24 C 4.943059 5.585579 7.055354 5.333665 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688193 8.337505 6.627282 4.732190 27 C 5.224456 5.883593 7.089632 5.357430 4.124226 28 C 7.366640 7.826876 9.445990 7.699116 5.980001 29 C 6.587399 7.148829 8.359956 6.632376 5.509919 30 C 7.549444 8.033883 9.461544 7.706457 6.310485 31 C 8.923873 9.358655 10.762273 9.011562 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191543 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654899 4.951985 40 H 5.147713 5.092924 3.427759 5.606965 6.468851 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944146 6.408329 5.626689 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036970 7.289721 6.982591 45 H 6.362565 6.831445 8.593225 6.950184 4.863821 46 H 4.571833 5.323601 6.260968 4.575020 3.717459 47 H 8.306026 8.709652 10.421902 8.682948 6.876285 48 H 7.049859 7.605344 8.620283 6.947997 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828987 4.544741 4.997702 22 C 6.662970 7.301157 1.373800 8.015934 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810362 1.470278 9.276803 9.178479 25 C 4.912885 4.341653 7.251666 5.585757 5.076140 26 C 9.126870 9.157733 2.511187 10.493894 10.524525 27 C 8.144114 7.609797 2.482893 9.442479 8.977619 28 C 10.326908 10.156530 3.780587 11.685778 11.535622 29 C 9.465713 8.779345 3.762906 10.747296 10.136995 30 C 10.484851 9.992762 4.273870 11.806908 11.365618 31 C 11.831721 11.212116 5.702387 13.139238 12.575102 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121859 4.800245 4.169340 5.116343 35 H 4.550021 3.846055 4.098695 5.568032 4.993852 36 H 3.346533 3.010269 5.347813 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803309 7.103974 4.406798 5.371741 43 H 7.581783 8.340967 2.220628 8.923816 9.593779 44 H 5.799102 4.891736 7.954055 6.368648 5.532803 45 H 9.238814 9.539189 2.745819 10.610360 10.881967 46 H 7.395875 6.665373 2.671191 8.646756 8.018300 47 H 11.250414 11.179504 4.655670 12.619094 12.558320 48 H 9.814874 8.872290 4.630204 11.040459 10.194954 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078413 8.855044 0.000000 24 C 7.826013 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949313 0.000000 26 C 8.828446 3.025232 11.105842 1.403814 9.022551 27 C 8.041579 3.778205 9.785981 1.403238 7.817371 28 C 9.876143 4.409237 12.213818 2.425990 9.857300 29 C 9.176648 4.960038 11.021588 2.426899 8.762324 30 C 10.039331 5.218966 12.181359 2.803782 9.743144 31 C 11.268935 6.623843 13.453287 4.232318 10.823913 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824633 6.131946 4.666675 3.871360 34 H 2.646680 4.615638 5.107841 6.067948 4.137770 35 H 6.411160 4.871913 5.726660 4.901801 6.528286 36 H 6.153644 5.781688 4.315392 6.398605 6.582582 37 H 7.009776 4.634391 5.932516 5.354969 7.593357 38 H 3.677001 5.670894 5.123913 5.636890 3.138650 39 H 4.687382 7.285907 3.372849 7.435450 4.275812 40 H 5.059319 8.515703 2.162760 9.990764 6.337130 41 H 5.779082 9.440018 2.145572 9.850986 5.538660 42 H 1.081144 6.945260 5.176471 8.215620 3.150730 43 H 7.614847 1.080596 9.826473 2.948716 8.471009 44 H 3.136871 8.480022 6.223239 8.510760 1.081498 45 H 8.942400 2.727345 11.341563 2.165877 9.362336 46 H 7.479878 4.044897 8.891450 2.147419 7.155962 47 H 10.703503 5.067724 13.198260 3.408812 10.743223 48 H 9.535003 5.902241 11.182550 3.410022 8.901815 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141466 8.078545 7.521071 8.394646 33 H 5.707914 5.028308 6.822362 6.262809 7.067332 34 H 7.066017 6.564292 8.294474 7.870183 8.655778 35 H 6.256884 4.668154 7.194348 5.858265 7.028493 36 H 7.707897 6.349603 8.765007 7.592258 8.719505 37 H 6.543152 5.512455 7.634136 6.767558 7.736765 38 H 6.934139 5.335461 7.797972 6.410966 7.574404 39 H 8.812263 7.056619 9.703352 8.133861 9.406224 40 H 11.149395 10.263998 12.389977 11.596254 12.600457 41 H 11.223372 9.518521 12.161473 10.600351 11.882887 42 H 9.150953 8.588397 10.278341 9.779124 10.570109 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581292 8.231376 10.303983 9.056088 10.066712 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387491 3.251305 0.000000 34 H 10.019282 2.606011 1.778809 0.000000 35 H 8.269341 3.059450 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717015 4.526611 1.776005 37 H 9.044172 2.473664 4.855104 4.877538 1.774104 38 H 8.744738 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320250 4.530259 4.581015 3.546729 40 H 13.959454 4.494256 6.149639 4.650775 6.436854 41 H 13.029526 5.807206 6.601972 6.115736 5.556072 42 H 11.845475 4.914976 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666867 5.398422 5.927471 44 H 11.051079 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863159 7.048881 6.739102 46 H 4.596370 5.574224 4.594989 6.094898 3.779715 47 H 2.676302 8.956376 7.684094 9.112683 8.223825 48 H 2.676193 8.049180 6.786251 8.418469 6.057721 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713255 2.411310 0.000000 40 H 4.929335 6.131451 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420076 7.187051 4.508346 5.357641 4.703171 43 H 6.815520 5.592635 6.667335 8.347183 9.355422 44 H 7.266687 8.339095 3.662640 4.659945 7.155294 45 H 8.033938 6.786129 7.429893 9.305714 11.177205 46 H 5.498504 4.863224 4.476317 6.057098 9.519908 47 H 9.759719 8.564824 8.809394 10.753045 13.285385 48 H 7.824550 7.156766 6.530042 8.121790 11.946771 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485545 7.610404 0.000000 44 H 5.806057 4.167960 9.290783 0.000000 45 H 11.653427 9.142870 2.248909 10.002691 0.000000 46 H 8.511176 8.086814 4.799164 7.546919 4.298550 47 H 13.206598 11.058717 4.699854 11.195310 2.451375 48 H 10.553493 10.223789 6.348142 9.081285 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797180029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2814 2624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003147 -0.000002109 2 9 0.000000308 -0.000002296 -0.000000809 3 9 -0.000000191 0.000001450 -0.000000257 4 8 -0.000000175 0.000001513 0.000000586 5 7 0.000000044 -0.000001012 0.000002905 6 7 0.000000075 -0.000000151 -0.000001368 7 7 -0.000000235 0.000000318 0.000003835 8 7 -0.000000106 -0.000000995 0.000005278 9 7 -0.000000294 0.000002393 0.000000024 10 6 -0.000000067 0.000000068 0.000000106 11 6 0.000000052 -0.000000317 -0.000001676 12 6 0.000000083 -0.000001339 0.000001343 13 6 -0.000000085 0.000000427 -0.000000008 14 6 -0.000000024 0.000001104 -0.000002858 15 6 0.000000189 -0.000001174 -0.000001647 16 6 0.000000140 -0.000000740 -0.000000453 17 6 -0.000000217 0.000001990 0.000000370 18 6 0.000000212 -0.000001297 -0.000001438 19 6 0.000000090 -0.000000458 -0.000000493 20 6 -0.000000272 0.000002390 0.000000227 21 6 0.000000178 -0.000001979 0.000003831 22 6 0.000000377 -0.000002809 -0.000001858 23 6 -0.000000126 0.000001148 -0.000000168 24 6 0.000000086 -0.000000473 -0.000001131 25 6 -0.000000152 0.000000247 0.000005049 26 6 0.000000190 -0.000001401 -0.000001232 27 6 -0.000000130 0.000001222 -0.000000751 28 6 0.000000109 -0.000000687 -0.000000841 29 6 -0.000000304 0.000001951 -0.000000503 30 6 -0.000000149 0.000001011 -0.000000515 31 6 -0.000000050 0.000001814 -0.000000310 32 1 0.000000223 -0.000001330 -0.000002152 33 1 0.000000112 -0.000001503 0.000001436 34 1 0.000000280 -0.000002504 0.000000867 35 1 -0.000000158 0.000002071 -0.000002450 36 1 -0.000000082 0.000001591 -0.000002914 37 1 0.000000053 0.000000731 -0.000004103 38 1 -0.000000222 0.000001536 0.000001798 39 1 -0.000000382 0.000002946 0.000000632 40 1 0.000000186 -0.000001418 -0.000000851 41 1 -0.000000440 0.000003602 0.000000500 42 1 0.000000241 -0.000003017 0.000003433 43 1 0.000000496 -0.000003821 -0.000001999 44 1 -0.000000354 0.000001216 0.000006064 45 1 0.000000385 -0.000002676 -0.000001581 46 1 -0.000000188 0.000001923 -0.000000643 47 1 0.000000206 -0.000001380 -0.000001034 48 1 -0.000000371 0.000003263 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001644 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 0.000000026 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 22 23 24 25 26 27 28 46 DE= 1.68D-11 DEPred=-3.52D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00234 0.00332 0.00353 0.00483 Eigenvalues --- 0.00519 0.00984 0.01214 0.01386 0.01494 Eigenvalues --- 0.01789 0.01817 0.01942 0.02047 0.02062 Eigenvalues --- 0.02127 0.02149 0.02160 0.02168 0.02178 Eigenvalues --- 0.02186 0.02191 0.02203 0.02213 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02461 Eigenvalues --- 0.02505 0.02713 0.02950 0.03842 0.04423 Eigenvalues --- 0.04715 0.04896 0.05060 0.05448 0.05544 Eigenvalues --- 0.05592 0.05683 0.05812 0.05922 0.06662 Eigenvalues --- 0.06773 0.08005 0.08909 0.09304 0.12371 Eigenvalues --- 0.13470 0.14710 0.15082 0.15904 0.15992 Eigenvalues --- 0.15998 0.16004 0.16007 0.16008 0.16010 Eigenvalues --- 0.16047 0.16092 0.16293 0.16346 0.17058 Eigenvalues --- 0.17908 0.18680 0.19763 0.20256 0.21904 Eigenvalues --- 0.22476 0.22749 0.23146 0.23632 0.23965 Eigenvalues --- 0.24166 0.24389 0.24747 0.24873 0.24991 Eigenvalues --- 0.25053 0.25586 0.25801 0.26191 0.26280 Eigenvalues --- 0.27521 0.28419 0.28884 0.29743 0.30779 Eigenvalues --- 0.31758 0.32812 0.33579 0.34363 0.34445 Eigenvalues --- 0.34493 0.34537 0.34659 0.34822 0.35119 Eigenvalues --- 0.35378 0.35401 0.35455 0.35490 0.35505 Eigenvalues --- 0.35589 0.35673 0.35826 0.35919 0.36318 Eigenvalues --- 0.37095 0.41035 0.41761 0.41907 0.42415 Eigenvalues --- 0.42708 0.43164 0.44069 0.45456 0.45727 Eigenvalues --- 0.46503 0.46735 0.47054 0.47523 0.47570 Eigenvalues --- 0.47747 0.48371 0.49798 0.50414 0.51920 Eigenvalues --- 0.52964 0.53653 0.55342 0.56573 0.60841 Eigenvalues --- 0.62675 0.64820 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.16024951D-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: 0.51739 0.48261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001305 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 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-0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-3.805415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712739 2.562054 2 9 0 -3.569342 -1.145701 1.730545 3 9 0 -7.009924 -1.112712 -1.440155 4 8 0 -0.873816 0.292676 -1.257341 5 7 0 -2.132544 2.040586 0.733012 6 7 0 1.550750 -1.017049 0.228923 7 7 0 -1.825358 2.744005 -0.379321 8 7 0 -3.487067 3.761028 0.754708 9 7 0 8.663315 0.924582 -1.671479 10 6 0 -1.561680 -0.208911 -0.138300 11 6 0 -0.886406 -1.561312 0.255636 12 6 0 -1.439511 0.801498 1.027103 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512149 -0.941748 15 6 0 0.478815 -1.382262 0.865499 16 6 0 -3.969024 -0.908900 0.460819 17 6 0 -3.519365 -0.240511 -1.770139 18 6 0 2.652604 -0.967584 1.054377 19 6 0 -5.304030 -1.136668 0.169147 20 6 0 -4.850824 -0.454927 -2.114213 21 6 0 -3.124108 2.658681 1.393063 22 6 0 2.404559 -1.314518 2.360300 23 6 0 -5.722125 -0.899991 -1.132109 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667963 3.763303 -0.322881 26 6 0 5.112980 -0.515828 1.274676 27 6 0 4.036571 -0.219727 -0.866588 28 6 0 6.325372 -0.133905 0.724834 29 6 0 5.244003 0.163793 -1.428384 30 6 0 6.398406 0.209075 -0.633937 31 6 0 7.646691 0.603419 -1.205772 32 1 0 -1.526330 -2.011773 1.020295 33 1 0 -0.381733 1.026952 1.184755 34 1 0 -1.860910 0.400215 1.948560 35 1 0 -0.152379 -2.098518 -1.711915 36 1 0 -1.796677 -2.676635 -1.370942 37 1 0 -0.403214 -3.478150 -0.625111 38 1 0 -1.073601 1.247758 -1.313423 39 1 0 -2.815785 0.099165 -2.521707 40 1 0 -5.988855 -1.485946 0.932605 41 1 0 -5.210560 -0.283236 -3.122434 42 1 0 -3.537349 2.281099 2.318015 43 1 0 3.087667 -1.359749 3.196365 44 1 0 -2.682470 4.530202 -1.085308 45 1 0 5.078453 -0.778254 2.326750 46 1 0 3.139403 -0.256275 -1.473929 47 1 0 7.217702 -0.099708 1.340631 48 1 0 5.299193 0.428976 -2.478891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074708 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130955 4.813511 7 N 5.929278 4.756346 6.548233 2.772249 1.351461 8 N 7.155219 5.003501 6.401663 4.786113 2.189777 9 N 9.352503 12.864593 15.806787 9.567010 11.116546 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671456 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080397 6.380226 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023487 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261114 9.980391 4.400902 5.661272 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845185 6.111473 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139858 5.872827 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642537 11.141733 5.201618 6.621342 25 C 7.071429 5.396978 6.623930 4.017142 2.090296 26 C 4.702049 8.717068 12.437499 6.550306 7.702354 27 C 4.977345 8.090268 11.097363 4.952489 6.762079 28 C 6.077177 9.997028 13.545308 7.479258 8.732973 29 C 6.294781 9.453500 12.320241 6.121566 7.912486 30 C 6.766916 10.333548 13.497423 7.299373 8.831766 31 C 8.191442 11.725220 14.758604 8.526327 10.072624 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269236 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347022 3.356147 2.059651 35 H 4.385578 4.943079 6.933368 2.538684 5.199126 36 H 4.784623 3.886557 5.443215 3.111492 5.176061 37 H 3.822159 4.584081 7.064574 3.852312 5.940668 38 H 5.207321 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850861 40 H 6.938576 2.570315 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865804 3.476939 6.140079 4.881742 2.131563 43 H 2.446002 6.819840 11.113942 6.185415 6.699328 44 H 8.004512 6.397769 7.120060 4.610580 3.131596 45 H 4.432606 8.676108 12.666108 7.030086 7.904703 46 H 4.910273 7.487790 10.185454 4.056376 6.159512 47 H 6.775012 10.844651 14.532181 8.507413 9.611303 48 H 7.118726 9.942327 12.448700 6.294188 8.254957 6 7 8 9 10 6 N 0.000000 7 N 5.090539 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613806 10.723443 12.710766 0.000000 10 C 3.236535 2.974446 4.501666 10.401248 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589688 2.429041 3.609086 10.457752 1.547261 13 C 4.676620 3.424646 4.417047 11.843386 1.535092 14 C 3.025821 5.383726 7.030215 10.099187 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525701 4.317969 4.703922 12.941574 2.577641 17 C 5.505028 3.702887 4.731618 12.238663 2.548810 18 C 1.377645 5.990286 7.755329 6.865801 4.445026 19 C 6.856084 5.240381 5.256583 14.238096 3.867873 20 C 6.840059 4.732489 5.278713 13.591578 3.844895 21 C 6.059744 2.198949 1.324540 12.302107 3.606846 22 C 2.315221 6.470652 7.940425 7.774371 4.816267 23 C 7.400056 5.387967 5.502786 14.510716 4.332961 24 C 2.454967 6.712593 8.607640 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759035 4.127519 26 C 3.746239 7.842369 9.618870 4.833165 6.829479 27 C 2.831108 6.586604 8.664879 4.833638 5.645435 28 C 4.880870 8.714123 10.557242 3.511223 7.934495 29 C 4.216773 7.598282 9.692139 3.511351 6.936897 30 C 5.074217 8.609356 10.595625 2.591960 7.986447 31 C 6.468753 9.746017 11.737740 1.163423 9.305561 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970866 2.734714 4.159712 9.485855 2.161044 34 H 4.074949 3.303581 3.919787 11.141766 2.194438 35 H 2.799478 5.293836 7.179042 9.319723 2.834256 36 H 4.064364 5.510669 6.987081 11.066639 2.768445 37 H 3.256435 6.387341 7.988726 10.133158 3.502421 38 H 3.794127 1.917405 4.051976 9.748855 1.934172 39 H 5.280011 3.544847 4.959310 11.540101 2.710778 40 H 7.586875 6.078515 5.815611 15.075742 4.730490 41 H 7.581911 5.305511 5.861632 14.001732 4.714329 42 H 6.413332 3.228129 2.153288 12.907843 4.017077 43 H 3.359356 7.332404 8.683961 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919351 4.961067 45 H 4.111276 8.209247 9.820617 5.633535 7.105772 46 H 2.449959 5.903279 8.063228 5.652172 4.887364 47 H 5.847371 9.634411 11.394764 3.494535 8.903747 48 H 4.845004 7.779896 9.937660 3.494976 7.277145 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458228 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585565 7.055352 5.333670 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688181 8.337502 6.627286 4.732190 27 C 5.224456 5.883574 7.089628 5.357438 4.124226 28 C 7.366640 7.826861 9.445987 7.699121 5.980001 29 C 6.587399 7.148807 8.359951 6.632385 5.509919 30 C 7.549444 8.033864 9.461539 7.706465 6.310485 31 C 8.923874 9.358634 10.762269 9.011570 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103433 2.873430 3.944152 6.408333 5.626685 43 H 4.947907 5.465531 7.199475 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831438 8.593224 6.950186 4.863821 46 H 4.571833 5.323579 6.260964 4.575030 3.717459 47 H 8.306026 8.709638 10.421899 8.682953 6.876285 48 H 7.049860 7.605320 8.620278 6.948007 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308989 6.828975 4.544745 4.997708 22 C 6.662966 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810362 1.470278 9.276799 9.178480 25 C 4.912884 4.341655 7.251659 5.585755 5.076141 26 C 9.126865 9.157733 2.511187 10.493890 10.524526 27 C 8.144109 7.609797 2.482893 9.442476 8.977621 28 C 10.326902 10.156531 3.780587 11.685774 11.535623 29 C 9.465708 8.779344 3.762906 10.747293 10.136997 30 C 10.484845 9.992761 4.273870 11.806904 11.365619 31 C 11.831714 11.212116 5.702387 13.139234 12.575103 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633507 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169340 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993858 36 H 3.346539 3.010268 5.347816 4.128546 3.849189 37 H 4.527172 4.637219 4.296702 5.489205 5.580192 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803316 7.103960 4.406805 5.371750 43 H 7.581779 8.340968 2.220628 8.923811 9.593778 44 H 5.799100 4.891737 7.954050 6.368646 5.532803 45 H 9.238810 9.539190 2.745819 10.610356 10.881968 46 H 7.395871 6.665372 2.671191 8.646754 8.018301 47 H 11.250408 11.179505 4.655670 12.619089 12.558321 48 H 9.814869 8.872289 4.630204 11.040456 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078418 8.855041 0.000000 24 C 7.825994 2.538496 9.812600 0.000000 25 C 2.091106 7.662520 5.632856 7.949299 0.000000 26 C 8.828427 3.025232 11.105841 1.403814 9.022539 27 C 8.041553 3.778205 9.785981 1.403238 7.817347 28 C 9.876120 4.409237 12.213817 2.425990 9.857282 29 C 9.176617 4.960038 11.021587 2.426899 8.762295 30 C 10.039301 5.218966 12.181358 2.803782 9.743118 31 C 11.268902 6.623843 13.453286 4.232318 10.823883 32 H 4.950251 4.211136 4.844957 5.688422 6.038124 33 H 3.197898 3.824632 6.131946 4.666658 3.871360 34 H 2.646680 4.615633 5.107841 6.067932 4.137770 35 H 6.411162 4.871912 5.726667 4.901805 6.528286 36 H 6.153648 5.781688 4.315397 6.398610 6.582581 37 H 7.009777 4.634390 5.932518 5.354978 7.593357 38 H 3.677003 5.670900 5.123913 5.636886 3.138651 39 H 4.687388 7.285910 3.372849 7.435452 4.275815 40 H 5.059321 8.515697 2.162760 9.990759 6.337128 41 H 5.779089 9.440019 2.145572 9.850989 5.538662 42 H 1.081144 6.945252 5.176479 8.215598 3.150730 43 H 7.614843 1.080596 9.826470 2.948716 8.471012 44 H 3.136871 8.480025 6.223237 8.510748 1.081498 45 H 8.942388 2.727346 11.341562 2.165877 9.362331 46 H 7.479851 4.044896 8.891451 2.147419 7.155936 47 H 10.703480 5.067724 13.198258 3.408812 10.743207 48 H 9.534968 5.902241 11.182550 3.410022 8.901780 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707900 5.028283 6.822344 6.262783 7.067309 34 H 7.066002 6.564272 8.294456 7.870161 8.655757 35 H 6.256887 4.668162 7.194353 5.858275 7.028500 36 H 7.707901 6.349610 8.765012 7.592266 8.719512 37 H 6.543159 5.512470 7.634147 6.767574 7.736779 38 H 6.934138 5.335451 7.797967 6.410953 7.574395 39 H 8.812267 7.056620 9.703355 8.133862 9.406225 40 H 11.149389 10.263994 12.389971 11.596250 12.600452 41 H 11.223375 9.518524 12.161476 10.600355 11.882891 42 H 9.150931 8.588370 10.278314 9.779092 10.570078 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581282 8.231353 10.303967 9.056059 10.066687 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387466 3.251307 0.000000 34 H 10.019260 2.606013 1.778809 0.000000 35 H 8.269349 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044188 2.473664 4.855103 4.877538 1.774104 38 H 8.744727 4.034321 2.601602 3.461029 3.493567 39 H 10.556957 4.320247 4.530260 4.581016 3.546731 40 H 13.959449 4.494254 6.149639 4.650774 6.436861 41 H 13.029530 5.807202 6.601973 6.115737 5.556078 42 H 11.845440 4.914979 3.579815 2.546502 6.846853 43 H 6.634571 5.142897 4.666868 5.398417 5.927470 44 H 11.051050 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863152 7.048870 6.739104 46 H 4.596371 5.574225 4.594962 6.094878 3.779726 47 H 2.676302 8.956377 7.684079 9.112666 8.223829 48 H 2.676193 8.049181 6.786221 8.418445 6.057732 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929344 6.131455 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420083 7.187054 4.508347 5.357649 4.703176 43 H 6.815519 5.592634 6.667341 8.347187 9.355415 44 H 7.266685 8.339094 3.662640 4.659946 7.155291 45 H 8.033940 6.786133 7.429896 9.305718 11.177199 46 H 5.498512 4.863240 4.476302 6.057098 9.519905 47 H 9.759723 8.564833 8.809391 10.753049 13.285378 48 H 7.824559 7.156785 6.530025 8.121790 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485546 7.610395 0.000000 44 H 5.806058 4.167960 9.290787 0.000000 45 H 11.653430 9.142853 2.248910 10.002688 0.000000 46 H 8.511180 8.086787 4.799164 7.546893 4.298550 47 H 13.206601 11.058691 4.699854 11.195296 2.451375 48 H 10.553497 10.223754 6.348142 9.081248 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800966572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2512 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003129 -0.000002092 2 9 0.000000286 -0.000002308 -0.000000779 3 9 -0.000000159 0.000001457 -0.000000253 4 8 -0.000000196 0.000001485 0.000000621 5 7 0.000000031 -0.000001021 0.000002928 6 7 0.000000065 -0.000000273 -0.000001362 7 7 -0.000000162 0.000000369 0.000003781 8 7 -0.000000050 -0.000001108 0.000005209 9 7 -0.000000279 0.000002384 0.000000011 10 6 -0.000000017 0.000000102 0.000000063 11 6 0.000000122 -0.000000408 -0.000001681 12 6 0.000000120 -0.000001323 0.000001291 13 6 -0.000000055 0.000000429 -0.000000002 14 6 -0.000000040 0.000001099 -0.000002854 15 6 0.000000172 -0.000001050 -0.000001660 16 6 0.000000113 -0.000000751 -0.000000455 17 6 -0.000000245 0.000002016 0.000000327 18 6 0.000000182 -0.000001190 -0.000001441 19 6 0.000000074 -0.000000455 -0.000000521 20 6 -0.000000276 0.000002379 0.000000251 21 6 0.000000087 -0.000001863 0.000003817 22 6 0.000000386 -0.000002842 -0.000001840 23 6 -0.000000131 0.000001123 -0.000000170 24 6 0.000000087 -0.000000463 -0.000001149 25 6 -0.000000213 0.000000277 0.000005155 26 6 0.000000235 -0.000001369 -0.000001253 27 6 -0.000000111 0.000001207 -0.000000735 28 6 0.000000110 -0.000000644 -0.000001018 29 6 -0.000000155 0.000001950 -0.000000405 30 6 -0.000000085 0.000001012 -0.000000544 31 6 -0.000000259 0.000001760 -0.000000204 32 1 0.000000233 -0.000001346 -0.000002142 33 1 0.000000128 -0.000001503 0.000001436 34 1 0.000000256 -0.000002502 0.000000882 35 1 -0.000000157 0.000002078 -0.000002448 36 1 -0.000000087 0.000001587 -0.000002923 37 1 0.000000054 0.000000726 -0.000004110 38 1 -0.000000247 0.000001542 0.000001806 39 1 -0.000000368 0.000002971 0.000000647 40 1 0.000000194 -0.000001425 -0.000000857 41 1 -0.000000437 0.000003604 0.000000518 42 1 0.000000225 -0.000003036 0.000003439 43 1 0.000000518 -0.000003836 -0.000002002 44 1 -0.000000339 0.000001198 0.000006084 45 1 0.000000352 -0.000002679 -0.000001560 46 1 -0.000000211 0.000001916 -0.000000654 47 1 0.000000183 -0.000001376 -0.000001044 48 1 -0.000000377 0.000003232 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 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 22 23 24 25 26 27 47 DE= -2.14D-11 DEPred=-3.81D-12 R= 5.62D+00 Trust test= 5.62D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00232 0.00327 0.00359 0.00480 Eigenvalues --- 0.00531 0.00987 0.01215 0.01385 0.01493 Eigenvalues --- 0.01791 0.01817 0.01941 0.02047 0.02062 Eigenvalues --- 0.02127 0.02149 0.02159 0.02168 0.02178 Eigenvalues --- 0.02186 0.02191 0.02202 0.02212 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02460 Eigenvalues --- 0.02505 0.02709 0.02953 0.03837 0.04221 Eigenvalues --- 0.04711 0.04898 0.05062 0.05454 0.05551 Eigenvalues --- 0.05592 0.05683 0.05798 0.05919 0.06650 Eigenvalues --- 0.06776 0.08001 0.08904 0.09302 0.12376 Eigenvalues --- 0.13324 0.14648 0.15104 0.15902 0.15986 Eigenvalues --- 0.15998 0.16004 0.16006 0.16007 0.16010 Eigenvalues --- 0.16047 0.16091 0.16281 0.16342 0.17035 Eigenvalues --- 0.17892 0.18681 0.19796 0.20247 0.21900 Eigenvalues --- 0.22474 0.22749 0.23176 0.23667 0.23950 Eigenvalues --- 0.24171 0.24366 0.24741 0.24873 0.24991 Eigenvalues --- 0.25053 0.25566 0.25820 0.26210 0.26288 Eigenvalues --- 0.27526 0.28429 0.28873 0.29698 0.30759 Eigenvalues --- 0.31756 0.32815 0.33556 0.34347 0.34444 Eigenvalues --- 0.34495 0.34535 0.34666 0.34821 0.35109 Eigenvalues --- 0.35377 0.35401 0.35454 0.35490 0.35506 Eigenvalues --- 0.35589 0.35677 0.35826 0.35920 0.36310 Eigenvalues --- 0.37091 0.41038 0.41706 0.41881 0.42422 Eigenvalues --- 0.42701 0.43178 0.44054 0.45438 0.45724 Eigenvalues --- 0.46503 0.46735 0.47074 0.47520 0.47575 Eigenvalues --- 0.47750 0.48359 0.49797 0.50516 0.51927 Eigenvalues --- 0.52972 0.53615 0.55355 0.56561 0.60795 Eigenvalues --- 0.62661 0.64801 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.96306599D-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: 0.56095 0.43905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 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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 0.000008 0.000004 NO Predicted change in Energy=-2.198776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712726 2.562057 2 9 0 -3.569345 -1.145707 1.730542 3 9 0 -7.009920 -1.112719 -1.440165 4 8 0 -0.873815 0.292683 -1.257335 5 7 0 -2.132551 2.040587 0.733018 6 7 0 1.550751 -1.017046 0.228924 7 7 0 -1.825363 2.744009 -0.379312 8 7 0 -3.487079 3.761025 0.754712 9 7 0 8.663320 0.924563 -1.671488 10 6 0 -1.561681 -0.208907 -0.138297 11 6 0 -0.886405 -1.561308 0.255638 12 6 0 -1.439516 0.801500 1.027109 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805048 -2.512144 -0.941746 15 6 0 0.478816 -1.382255 0.865501 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519363 -0.240508 -1.770140 18 6 0 2.652606 -0.967579 1.054378 19 6 0 -5.304029 -1.136675 0.169140 20 6 0 -4.850820 -0.454926 -2.114217 21 6 0 -3.124120 2.658677 1.393066 22 6 0 2.404560 -1.314507 2.360303 23 6 0 -5.722122 -0.899995 -1.132116 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667971 3.763305 -0.322874 26 6 0 5.112982 -0.515826 1.274674 27 6 0 4.036574 -0.219732 -0.866590 28 6 0 6.325376 -0.133909 0.724831 29 6 0 5.244006 0.163783 -1.428389 30 6 0 6.398410 0.209066 -0.633942 31 6 0 7.646695 0.603404 -1.205780 32 1 0 -1.526327 -2.011770 1.020297 33 1 0 -0.381739 1.026956 1.184764 34 1 0 -1.860917 0.400214 1.948564 35 1 0 -0.152378 -2.098511 -1.711913 36 1 0 -1.796674 -2.676631 -1.370940 37 1 0 -0.403209 -3.478144 -0.625110 38 1 0 -1.073601 1.247765 -1.313416 39 1 0 -2.815781 0.099172 -2.521705 40 1 0 -5.988855 -1.485956 0.932596 41 1 0 -5.210554 -0.283234 -3.122438 42 1 0 -3.537364 2.281092 2.318015 43 1 0 3.087669 -1.359736 3.196367 44 1 0 -2.682477 4.530205 -1.085299 45 1 0 5.078455 -0.778248 2.326749 46 1 0 3.139405 -0.256280 -1.473931 47 1 0 7.217705 -0.099712 1.340627 48 1 0 5.299196 0.428961 -2.478897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074703 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813517 7 N 5.929271 4.756348 6.548236 2.772250 1.351461 8 N 7.155215 5.003501 6.401661 4.786113 2.189777 9 N 9.352503 12.864599 15.806785 9.567013 11.116564 10 C 3.860814 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080394 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642541 11.141732 5.201618 6.621351 25 C 7.071423 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717073 12.437499 6.550305 7.702363 27 C 4.977345 8.090273 11.097361 4.952491 6.762092 28 C 6.077177 9.997034 13.545308 7.479259 8.732985 29 C 6.294781 9.453505 12.320239 6.121570 7.912501 30 C 6.766916 10.333553 13.497423 7.299375 8.831781 31 C 8.191442 11.725226 14.758603 8.526330 10.072641 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269229 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347021 3.356147 2.059651 35 H 4.385580 4.943076 6.933362 2.538685 5.199126 36 H 4.784625 3.886552 5.443211 3.111495 5.176061 37 H 3.822163 4.584078 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185411 6.699327 44 H 8.004506 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676113 12.666109 7.030084 7.904709 46 H 4.910273 7.487794 10.185452 4.056380 6.159525 47 H 6.775012 10.844657 14.532182 8.507413 9.611314 48 H 7.118726 9.942332 12.448698 6.294192 8.254975 6 7 8 9 10 6 N 0.000000 7 N 5.090544 0.000000 8 N 6.963199 2.254247 0.000000 9 N 7.613806 10.723459 12.710789 0.000000 10 C 3.236537 2.974447 4.501665 10.401253 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589695 2.429041 3.609086 10.457766 1.547261 13 C 4.676621 3.424647 4.417046 11.843389 1.535092 14 C 3.025818 5.383727 7.030213 10.099181 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317971 4.703921 12.941578 2.577641 17 C 5.505027 3.702888 4.731615 12.238663 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856085 5.240384 5.256582 14.238098 3.867873 20 C 6.840058 4.732491 5.278710 13.591577 3.844895 21 C 6.059751 2.198949 1.324540 12.302129 3.606845 22 C 2.315221 6.470649 7.940426 7.774371 4.816266 23 C 7.400055 5.387969 5.502785 14.510716 4.332961 24 C 2.454967 6.712599 8.607651 5.395741 5.558476 25 C 6.399519 1.323683 1.353564 11.759055 4.127519 26 C 3.746239 7.842374 9.618881 4.833165 6.829481 27 C 2.831108 6.586616 8.664895 4.833638 5.645439 28 C 4.880870 8.714132 10.557257 3.511223 7.934499 29 C 4.216773 7.598297 9.692158 3.511351 6.936902 30 C 5.074217 8.609368 10.595644 2.591960 7.986451 31 C 6.468753 9.746032 11.737761 1.163423 9.305566 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970874 2.734713 4.159713 9.485871 2.161044 34 H 4.074956 3.303581 3.919787 11.141781 2.194438 35 H 2.799476 5.293837 7.179041 9.319717 2.834255 36 H 4.064363 5.510671 6.987080 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133147 3.502421 38 H 3.794128 1.917405 4.051975 9.748862 1.934172 39 H 5.280010 3.544847 4.959306 11.540100 2.710778 40 H 7.586876 6.078517 5.815611 15.075745 4.730490 41 H 7.581910 5.305512 5.861628 14.001729 4.714329 42 H 6.413340 3.228129 2.153288 12.907866 4.017075 43 H 3.359356 7.332400 8.683961 7.746091 5.836167 44 H 7.100662 2.103225 2.150503 11.919370 4.961067 45 H 4.111276 8.209250 9.820625 5.633535 7.105773 46 H 2.449959 5.903292 8.063243 5.652172 4.887369 47 H 5.847371 9.634419 11.394779 3.494535 8.903749 48 H 4.845004 7.779913 9.937681 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915309 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129178 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585574 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688189 8.337504 6.627283 4.732190 27 C 5.224456 5.883585 7.089630 5.357434 4.124226 28 C 7.366640 7.826871 9.445989 7.699118 5.980001 29 C 6.587399 7.148820 8.359954 6.632379 5.509919 30 C 7.549444 8.033876 9.461542 7.706460 6.310485 31 C 8.923873 9.358647 10.762271 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831444 8.593225 6.950184 4.863821 46 H 4.571833 5.323591 6.260966 4.575025 3.717459 47 H 8.306026 8.709647 10.421901 8.682950 6.876285 48 H 7.049859 7.605334 8.620280 6.948001 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828983 4.544743 4.997704 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251663 5.585757 5.076141 26 C 9.126868 9.157733 2.511187 10.493892 10.524526 27 C 8.144112 7.609797 2.482893 9.442477 8.977619 28 C 10.326906 10.156531 3.780587 11.685777 11.535622 29 C 9.465711 8.779344 3.762906 10.747294 10.136995 30 C 10.484848 9.992761 4.273870 11.806906 11.365618 31 C 11.831718 11.212116 5.702387 13.139236 12.575102 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633514 5.471903 5.749081 34 H 2.893320 4.121860 4.800241 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406801 5.371745 43 H 7.581782 8.340967 2.220628 8.923814 9.593778 44 H 5.799101 4.891737 7.954053 6.368648 5.532803 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395873 6.665372 2.671191 8.646754 8.018299 47 H 11.250412 11.179504 4.655670 12.619092 12.558321 48 H 9.814871 8.872289 4.630204 11.040457 10.194953 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078415 8.855043 0.000000 24 C 7.826006 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632857 7.949308 0.000000 26 C 8.828439 3.025232 11.105841 1.403814 9.022547 27 C 8.041568 3.778205 9.785980 1.403238 7.817361 28 C 9.876135 4.409237 12.213818 2.425990 9.857294 29 C 9.176635 4.960038 11.021587 2.426899 8.762311 30 C 10.039319 5.218966 12.181358 2.803782 9.743133 31 C 11.268922 6.623843 13.453286 4.232318 10.823901 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666668 3.871360 34 H 2.646680 4.615636 5.107841 6.067942 4.137770 35 H 6.411161 4.871913 5.726662 4.901803 6.528286 36 H 6.153646 5.781688 4.315394 6.398607 6.582581 37 H 7.009776 4.634391 5.932516 5.354972 7.593357 38 H 3.677002 5.670896 5.123913 5.636888 3.138650 39 H 4.687384 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515701 2.162760 9.990762 6.337130 41 H 5.779085 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945257 5.176474 8.215612 3.150730 43 H 7.614844 1.080596 9.826472 2.948716 8.471009 44 H 3.136871 8.480022 6.223239 8.510755 1.081498 45 H 8.942397 2.727345 11.341563 2.165877 9.362336 46 H 7.479866 4.044896 8.891450 2.147419 7.155950 47 H 10.703495 5.067724 13.198259 3.408812 10.743217 48 H 9.534987 5.902241 11.182549 3.410022 8.901800 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707909 5.028298 6.822356 6.262799 7.067323 34 H 7.066012 6.564284 8.294468 7.870174 8.655770 35 H 6.256885 4.668157 7.194350 5.858269 7.028496 36 H 7.707898 6.349606 8.765009 7.592261 8.719507 37 H 6.543154 5.512461 7.634140 6.767564 7.736770 38 H 6.934139 5.335456 7.797970 6.410960 7.574400 39 H 8.812265 7.056619 9.703353 8.133861 9.406224 40 H 11.149393 10.263996 12.389975 11.596252 12.600455 41 H 11.223373 9.518522 12.161474 10.600352 11.882888 42 H 9.150946 8.588386 10.278332 9.779111 10.570097 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581289 8.231366 10.303977 9.056075 10.066702 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387482 3.251305 0.000000 34 H 10.019274 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044178 2.473664 4.855104 4.877538 1.774104 38 H 8.744733 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320249 4.530260 4.581015 3.546730 40 H 13.959452 4.494255 6.149639 4.650774 6.436856 41 H 13.029527 5.807204 6.601972 6.115736 5.556074 42 H 11.845461 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666866 5.398420 5.927471 44 H 11.051067 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863158 7.048878 6.739103 46 H 4.596370 5.574225 4.594977 6.094890 3.779720 47 H 2.676302 8.956377 7.684089 9.112678 8.223827 48 H 2.676193 8.049180 6.786239 8.418459 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929338 6.131452 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357644 4.703173 43 H 6.815520 5.592635 6.667337 8.347184 9.355420 44 H 7.266686 8.339094 3.662640 4.659945 7.155294 45 H 8.033938 6.786129 7.429895 9.305716 11.177203 46 H 5.498507 4.863231 4.476309 6.057097 9.519906 47 H 9.759720 8.564827 8.809393 10.753047 13.285383 48 H 7.824554 7.156775 6.530033 8.121789 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610400 0.000000 44 H 5.806058 4.167960 9.290783 0.000000 45 H 11.653429 9.142865 2.248909 10.002691 0.000000 46 H 8.511177 8.086802 4.799164 7.546906 4.298550 47 H 13.206599 11.058708 4.699854 11.195305 2.451375 48 H 10.553493 10.223774 6.348142 9.081268 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798859803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000450 -0.000003157 -0.000002123 2 9 0.000000296 -0.000002302 -0.000000771 3 9 -0.000000161 0.000001464 -0.000000245 4 8 -0.000000195 0.000001475 0.000000583 5 7 -0.000000006 -0.000001036 0.000002990 6 7 0.000000053 -0.000000243 -0.000001397 7 7 -0.000000142 0.000000361 0.000003690 8 7 -0.000000006 -0.000001131 0.000005252 9 7 -0.000000201 0.000002423 -0.000000018 10 6 -0.000000010 0.000000065 0.000000100 11 6 0.000000096 -0.000000370 -0.000001679 12 6 0.000000115 -0.000001369 0.000001309 13 6 -0.000000049 0.000000440 -0.000000024 14 6 -0.000000030 0.000001101 -0.000002863 15 6 0.000000166 -0.000001069 -0.000001626 16 6 0.000000091 -0.000000754 -0.000000444 17 6 -0.000000238 0.000002002 0.000000330 18 6 0.000000174 -0.000001216 -0.000001412 19 6 0.000000070 -0.000000447 -0.000000522 20 6 -0.000000286 0.000002376 0.000000248 21 6 0.000000074 -0.000001822 0.000003830 22 6 0.000000378 -0.000002849 -0.000001819 23 6 -0.000000126 0.000001131 -0.000000164 24 6 0.000000087 -0.000000467 -0.000001157 25 6 -0.000000253 0.000000290 0.000005158 26 6 0.000000305 -0.000001376 -0.000001228 27 6 -0.000000076 0.000001237 -0.000000823 28 6 0.000000141 -0.000000593 -0.000001176 29 6 -0.000000015 0.000001966 -0.000000313 30 6 0.000000038 0.000001068 -0.000000598 31 6 -0.000000618 0.000001636 -0.000000049 32 1 0.000000233 -0.000001344 -0.000002143 33 1 0.000000131 -0.000001495 0.000001433 34 1 0.000000265 -0.000002493 0.000000867 35 1 -0.000000160 0.000002075 -0.000002444 36 1 -0.000000086 0.000001589 -0.000002921 37 1 0.000000052 0.000000728 -0.000004107 38 1 -0.000000245 0.000001554 0.000001810 39 1 -0.000000362 0.000002958 0.000000636 40 1 0.000000194 -0.000001416 -0.000000855 41 1 -0.000000438 0.000003602 0.000000509 42 1 0.000000251 -0.000003017 0.000003422 43 1 0.000000517 -0.000003835 -0.000002002 44 1 -0.000000339 0.000001189 0.000006075 45 1 0.000000351 -0.000002689 -0.000001552 46 1 -0.000000223 0.000001911 -0.000000647 47 1 0.000000147 -0.000001387 -0.000001036 48 1 -0.000000407 0.000003235 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000035 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 22 23 24 25 26 27 28 48 DE= -9.09D-13 DEPred=-2.20D-12 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00233 0.00332 0.00356 0.00490 Eigenvalues --- 0.00519 0.00984 0.01217 0.01385 0.01493 Eigenvalues --- 0.01791 0.01816 0.01941 0.02046 0.02062 Eigenvalues --- 0.02127 0.02150 0.02160 0.02168 0.02178 Eigenvalues --- 0.02186 0.02191 0.02202 0.02213 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02461 Eigenvalues --- 0.02505 0.02749 0.02951 0.03844 0.04491 Eigenvalues --- 0.04722 0.04894 0.05063 0.05475 0.05567 Eigenvalues --- 0.05594 0.05683 0.05829 0.05921 0.06689 Eigenvalues --- 0.06783 0.08016 0.08911 0.09305 0.12376 Eigenvalues --- 0.13554 0.14606 0.15101 0.15902 0.15985 Eigenvalues --- 0.15998 0.16004 0.16007 0.16007 0.16011 Eigenvalues --- 0.16047 0.16091 0.16291 0.16340 0.17077 Eigenvalues --- 0.17905 0.18687 0.19796 0.20281 0.21900 Eigenvalues --- 0.22480 0.22739 0.23143 0.23628 0.23951 Eigenvalues --- 0.24174 0.24354 0.24745 0.24869 0.24991 Eigenvalues --- 0.25051 0.25586 0.25810 0.26223 0.26280 Eigenvalues --- 0.27531 0.28435 0.28874 0.29701 0.30737 Eigenvalues --- 0.31748 0.32811 0.33577 0.34364 0.34445 Eigenvalues --- 0.34495 0.34537 0.34664 0.34823 0.35113 Eigenvalues --- 0.35376 0.35401 0.35460 0.35490 0.35506 Eigenvalues --- 0.35590 0.35680 0.35828 0.35918 0.36314 Eigenvalues --- 0.37102 0.41041 0.41784 0.41940 0.42415 Eigenvalues --- 0.42700 0.43231 0.44079 0.45447 0.45724 Eigenvalues --- 0.46497 0.46747 0.47058 0.47521 0.47574 Eigenvalues --- 0.47749 0.48372 0.49823 0.50482 0.51927 Eigenvalues --- 0.52967 0.53630 0.55320 0.56573 0.60839 Eigenvalues --- 0.62605 0.64831 1.25647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.21216745D-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= 5.50828896D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 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0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.890195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712767 2.562051 2 9 0 -3.569339 -1.145684 1.730555 3 9 0 -7.009932 -1.112703 -1.440133 4 8 0 -0.873816 0.292655 -1.257354 5 7 0 -2.132525 2.040587 0.732992 6 7 0 1.550745 -1.017054 0.228926 7 7 0 -1.825342 2.743994 -0.379349 8 7 0 -3.487036 3.761038 0.754682 9 7 0 8.663296 0.924637 -1.671462 10 6 0 -1.561678 -0.208920 -0.138306 11 6 0 -0.886410 -1.561322 0.255637 12 6 0 -1.439499 0.801497 1.027090 13 6 0 -3.038335 -0.457162 -0.476490 14 6 0 -0.805058 -2.512165 -0.941741 15 6 0 0.478811 -1.382274 0.865500 16 6 0 -3.969024 -0.908891 0.460828 17 6 0 -3.519370 -0.240524 -1.770138 18 6 0 2.652601 -0.967596 1.054379 19 6 0 -5.304032 -1.136654 0.169163 20 6 0 -4.850830 -0.454935 -2.114205 21 6 0 -3.124081 2.658694 1.393044 22 6 0 2.404558 -1.314542 2.360300 23 6 0 -5.722131 -0.899986 -1.132093 24 6 0 3.949576 -0.565404 0.490627 25 6 0 -2.667939 3.763299 -0.322913 26 6 0 5.112982 -0.515868 1.274671 27 6 0 4.036554 -0.219678 -0.866571 28 6 0 6.325372 -0.133932 0.724832 29 6 0 5.243983 0.163857 -1.428364 30 6 0 6.398394 0.209101 -0.633926 31 6 0 7.646675 0.603460 -1.205758 32 1 0 -1.526336 -2.011775 1.020299 33 1 0 -0.381719 1.026946 1.184736 34 1 0 -1.860896 0.400222 1.948551 35 1 0 -0.152383 -2.098542 -1.711909 36 1 0 -1.796684 -2.676648 -1.370936 37 1 0 -0.403227 -3.478167 -0.625098 38 1 0 -1.073597 1.247738 -1.313442 39 1 0 -2.815790 0.099142 -2.521711 40 1 0 -5.988856 -1.485921 0.932627 41 1 0 -5.210570 -0.283252 -3.122426 42 1 0 -3.537319 2.281123 2.318002 43 1 0 3.087667 -1.359776 3.196364 44 1 0 -2.682446 4.530191 -1.085345 45 1 0 5.078465 -0.778338 2.326735 46 1 0 3.139380 -0.256197 -1.473904 47 1 0 7.217707 -0.099765 1.340622 48 1 0 5.299164 0.429080 -2.478861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753458 4.678892 0.000000 4 O 4.610033 4.273436 6.297647 0.000000 5 N 5.074724 3.634816 6.201194 2.932762 0.000000 6 N 2.562362 5.337293 8.722391 3.130953 4.813495 7 N 5.929296 4.756344 6.548233 2.772248 1.351461 8 N 7.155236 5.003501 6.401669 4.786114 2.189777 9 N 9.352502 12.864575 15.806782 9.566995 11.116497 10 C 3.860824 2.898425 5.674068 1.406058 2.478974 11 C 2.833094 3.089699 6.369805 2.393017 3.841148 12 C 3.671471 2.970285 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420147 2.919262 14 C 3.916581 4.080403 6.380231 2.823359 5.029359 15 C 1.749877 4.146301 7.840274 3.023491 4.307275 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259297 3.616166 3.612980 2.747031 3.659572 18 C 2.537943 6.261107 9.980390 4.400904 5.661262 19 C 6.536948 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660831 21 C 5.958120 3.845186 6.111478 4.205525 1.341979 22 C 1.711924 6.009370 10.154636 5.139867 5.872831 23 C 7.497995 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642527 11.141731 5.201616 6.621320 25 C 7.071447 5.396977 6.623932 4.017141 2.090296 26 C 4.702049 8.717063 12.437501 6.550314 7.702354 27 C 4.977344 8.090251 11.097357 4.952468 6.762022 28 C 6.077177 9.997020 13.545309 7.479261 8.732962 29 C 6.294781 9.453481 12.320235 6.121544 7.912424 30 C 6.766916 10.333533 13.497420 7.299362 8.831727 31 C 8.191441 11.725203 14.758600 8.526314 10.072579 32 H 2.767056 2.329901 6.077161 3.305130 4.107512 33 H 3.269256 3.896044 7.443201 2.597141 2.072888 34 H 3.415790 2.314330 6.347022 3.356147 2.059651 35 H 4.385570 4.943084 6.933377 2.538683 5.199125 36 H 4.784617 3.886567 5.443222 3.111486 5.176061 37 H 3.822146 4.584086 7.064577 3.852311 5.940667 38 H 5.207336 4.606855 6.389664 0.977365 2.436767 39 H 6.469606 4.494351 4.497689 2.325362 3.850864 40 H 6.938573 2.570315 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453332 42 H 5.865817 3.476942 6.140087 4.881743 2.131563 43 H 2.446003 6.819835 11.113939 6.185425 6.699334 44 H 8.004531 6.397767 7.120061 4.610579 3.131596 45 H 4.432607 8.676110 12.666113 7.030104 7.904729 46 H 4.910272 7.487767 10.185445 4.056338 6.159431 47 H 6.775013 10.844646 14.532184 8.507422 9.611305 48 H 7.118725 9.942304 12.448691 6.294155 8.254875 6 7 8 9 10 6 N 0.000000 7 N 5.090526 0.000000 8 N 6.963177 2.254247 0.000000 9 N 7.613805 10.723393 12.710701 0.000000 10 C 3.236529 2.974445 4.501667 10.401231 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589673 2.429041 3.609086 10.457715 1.547261 13 C 4.676617 3.424645 4.417050 11.843373 1.535092 14 C 3.025827 5.383724 7.030217 10.099199 2.554001 15 C 1.299098 4.887214 6.495682 8.873771 2.558903 16 C 5.525697 4.317967 4.703924 12.941561 2.577641 17 C 5.505027 3.702887 4.731624 12.238655 2.548810 18 C 1.377645 5.990280 7.755317 6.865800 4.445024 19 C 6.856081 5.240380 5.256587 14.238085 3.867873 20 C 6.840059 4.732489 5.278720 13.591573 3.844896 21 C 6.059727 2.198949 1.324540 12.302049 3.606847 22 C 2.315221 6.470660 7.940428 7.774370 4.816270 23 C 7.400055 5.387966 5.502792 14.510709 4.332961 24 C 2.454967 6.712574 8.607614 5.395740 5.558467 25 C 6.399500 1.323683 1.353564 11.758974 4.127519 26 C 3.746238 7.842374 9.618868 4.833165 6.829481 27 C 2.831108 6.586545 8.664813 4.833637 5.645413 28 C 4.880869 8.714116 10.557226 3.511223 7.934493 29 C 4.216772 7.598217 9.692064 3.511351 6.936875 30 C 5.074217 8.609317 10.595575 2.591959 7.986434 31 C 6.468751 9.745971 11.737680 1.163423 9.305545 32 H 3.329289 4.966464 6.102481 10.940598 2.143339 33 H 2.970846 2.734715 4.159712 9.485812 2.161043 34 H 4.074933 3.303581 3.919788 11.141729 2.194438 35 H 2.799483 5.293833 7.179044 9.319734 2.834256 36 H 4.064369 5.510665 6.987084 11.066651 2.768444 37 H 3.256446 6.387339 7.988728 10.133183 3.502421 38 H 3.794121 1.917403 4.051976 9.748828 1.934172 39 H 5.280012 3.544848 4.959316 11.540094 2.710778 40 H 7.586872 6.078513 5.815613 15.075730 4.730490 41 H 7.581913 5.305512 5.861640 14.001730 4.714330 42 H 6.413315 3.228129 2.153287 12.907784 4.017079 43 H 3.359356 7.332415 8.683966 7.746091 5.836172 44 H 7.100644 2.103225 2.150503 11.919287 4.961066 45 H 4.111276 8.209279 9.820646 5.633535 7.105784 46 H 2.449958 5.903191 8.063136 5.652172 4.887331 47 H 5.847371 9.634418 11.394765 3.494535 8.903749 48 H 4.845004 7.779805 9.937558 3.494975 7.277115 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530070 0.000000 14 C 1.531155 3.906298 3.070346 0.000000 15 C 1.505929 2.911165 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814232 4.491224 17 C 3.575017 3.638152 1.397087 3.635118 4.922970 18 C 3.676289 4.458218 5.915307 4.280841 2.221034 19 C 4.438829 4.407617 2.451930 4.833933 5.829793 20 C 4.749407 4.804533 2.442796 4.687765 6.176057 21 C 4.910132 2.533954 3.634704 6.129182 5.439537 22 C 3.914202 4.586048 6.197383 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178124 6.532585 24 C 4.943059 5.585546 7.055347 5.333676 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688180 8.337505 6.627283 4.732190 27 C 5.224456 5.883528 7.089613 5.357458 4.124225 28 C 7.366640 7.826851 9.445986 7.699122 5.980001 29 C 6.587399 7.148760 8.359935 6.632405 5.509918 30 C 7.549444 8.033833 9.461530 7.706475 6.310485 31 C 8.923872 9.358599 10.762257 9.011582 7.720850 32 H 1.094130 2.814620 2.635022 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150473 2.578132 34 H 2.768255 1.089811 2.828833 4.236813 3.134410 35 H 2.167635 4.191540 3.542472 1.090975 2.748543 36 H 2.172163 4.239764 2.695894 1.092971 3.443099 37 H 2.164129 4.703095 4.011527 1.093110 2.718942 38 H 3.223021 2.410623 2.732649 3.787763 3.751630 39 H 3.767401 3.870590 2.131180 3.654897 4.951988 40 H 5.147714 5.092923 3.427759 5.606978 6.468846 41 H 5.634104 5.711054 3.427801 5.397404 7.034235 42 H 5.103435 2.873430 3.944157 6.408337 5.626681 43 H 4.947907 5.465535 7.199477 5.797001 3.498508 44 H 6.490802 4.462114 5.036969 7.289718 6.982592 45 H 6.362566 6.831457 8.593234 6.950175 4.863821 46 H 4.571833 5.323515 6.260941 4.575061 3.717458 47 H 8.306026 8.709638 10.421901 8.682950 6.876285 48 H 7.049859 7.605259 8.620256 6.948035 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648433 6.826401 0.000000 19 C 1.385349 2.783694 8.007508 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782938 4.308995 6.828962 4.544749 4.997714 22 C 6.662964 7.301161 1.373800 8.015926 8.567425 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926102 7.810362 1.470278 9.276794 9.178480 25 C 4.912884 4.341658 7.251651 5.585755 5.076144 26 C 9.126864 9.157739 2.511188 10.493889 10.524531 27 C 8.144095 7.609787 2.482893 9.442465 8.977614 28 C 10.326899 10.156533 3.780588 11.685771 11.535626 29 C 9.465692 8.779333 3.762906 10.747281 10.136989 30 C 10.484834 9.992757 4.273869 11.806896 11.365616 31 C 11.831702 11.212109 5.702387 13.139224 12.575099 32 H 2.737898 3.859541 4.307550 3.970045 4.827124 33 H 4.140080 4.492506 3.633495 5.471903 5.749082 34 H 2.893320 4.121861 4.800222 4.169340 5.116345 35 H 4.550033 3.846066 4.098698 5.568047 4.993866 36 H 3.346548 3.010267 5.347818 4.128556 3.849190 37 H 4.527176 4.637218 4.296708 5.489209 5.580192 38 H 4.022758 2.899190 4.939517 5.077403 4.219930 39 H 3.352852 1.084094 6.620396 3.867731 2.148128 40 H 2.152971 3.867081 8.657844 1.083444 3.411923 41 H 3.843509 2.165794 8.929920 3.401703 1.084157 42 H 3.716403 4.803323 7.103944 4.406811 5.371758 43 H 7.581777 8.340971 2.220628 8.923807 9.593780 44 H 5.799099 4.891738 7.954043 6.368645 5.532805 45 H 9.238815 9.539202 2.745819 10.610360 10.881978 46 H 7.395850 6.665354 2.671191 8.646738 8.018288 47 H 11.250408 11.179511 4.655670 12.619089 12.558327 48 H 9.814848 8.872271 4.630204 11.040440 10.194942 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078423 8.855040 0.000000 24 C 7.825968 2.538497 9.812598 0.000000 25 C 2.091106 7.662527 5.632857 7.949277 0.000000 26 C 8.828424 3.025233 11.105843 1.403814 9.022543 27 C 8.041491 3.778205 9.785973 1.403238 7.817282 28 C 9.876103 4.409238 12.213817 2.425990 9.857272 29 C 9.176549 4.960038 11.021579 2.426899 8.762221 30 C 10.039255 5.218966 12.181354 2.803782 9.743072 31 C 11.268848 6.623843 13.453280 4.232317 10.823828 32 H 4.950254 4.211135 4.844953 5.688422 6.038125 33 H 3.197897 3.824637 6.131946 4.666634 3.871361 34 H 2.646680 4.615631 5.107841 6.067912 4.137771 35 H 6.411164 4.871908 5.726676 4.901810 6.528286 36 H 6.153653 5.781686 4.315404 6.398615 6.582579 37 H 7.009779 4.634386 5.932521 5.354991 7.593357 38 H 3.677003 5.670910 5.123912 5.636879 3.138650 39 H 4.687394 7.285915 3.372849 7.435453 4.275818 40 H 5.059324 8.515693 2.162760 9.990753 6.337127 41 H 5.779096 9.440021 2.145572 9.850991 5.538665 42 H 1.081144 6.945250 5.176487 8.215571 3.150730 43 H 7.614846 1.080596 9.826469 2.948716 8.471021 44 H 3.136871 8.480034 6.223238 8.510727 1.081498 45 H 8.942411 2.727347 11.341568 2.165877 9.362364 46 H 7.479768 4.044896 8.891438 2.147419 7.155843 47 H 10.703477 5.067725 13.198261 3.408811 10.743213 48 H 9.534877 5.902241 11.182538 3.410022 8.901678 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402085 0.000000 31 C 3.718201 3.718276 2.452910 2.452699 1.428536 32 H 6.810506 6.141469 8.078546 7.521073 8.394647 33 H 5.707898 5.028227 6.822332 6.262726 7.067272 34 H 7.065998 6.564230 8.294444 7.870117 8.655726 35 H 6.256883 4.668182 7.194353 5.858294 7.028510 36 H 7.707898 6.349627 8.765012 7.592283 8.719521 37 H 6.543157 5.512506 7.634151 6.767611 7.736800 38 H 6.934147 5.335414 7.797968 6.410914 7.574375 39 H 8.812274 7.056611 9.703360 8.133851 9.406222 40 H 11.149387 10.263983 12.389966 11.596238 12.600443 41 H 11.223381 9.518520 12.161481 10.600350 11.882890 42 H 9.150924 8.588310 10.278295 9.779026 10.570031 43 H 2.916675 4.325235 4.253692 5.325342 5.300323 44 H 9.581288 8.231287 10.303958 9.055982 10.066640 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387425 3.251309 0.000000 34 H 10.019226 2.606015 1.778809 0.000000 35 H 8.269359 3.059450 4.267531 4.749927 0.000000 36 H 9.998171 2.496628 4.717011 4.526616 1.776006 37 H 9.044212 2.473663 4.855101 4.877538 1.774105 38 H 8.744703 4.034321 2.601603 3.461029 3.493566 39 H 10.556952 4.320242 4.530261 4.581016 3.546735 40 H 13.959438 4.494252 6.149638 4.650773 6.436870 41 H 13.029528 5.807197 6.601974 6.115738 5.556085 42 H 11.845385 4.914983 3.579814 2.546502 6.846856 43 H 6.634571 5.142896 4.666875 5.398417 5.927465 44 H 11.050993 6.969050 4.766481 5.190001 7.122773 45 H 4.580783 6.844818 5.863174 7.048884 6.739092 46 H 4.596370 5.574227 4.594884 6.094822 3.779760 47 H 2.676301 8.956376 7.684078 9.112662 8.223824 48 H 2.676192 8.049183 6.786149 8.418389 6.057760 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990860 4.822592 0.000000 39 H 3.172990 4.713251 2.411312 0.000000 40 H 4.929355 6.131460 6.056195 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420091 7.187057 4.508348 5.357655 4.703182 43 H 6.815517 5.592628 6.667353 8.347192 9.355410 44 H 7.266682 8.339093 3.662639 4.659949 7.155290 45 H 8.033930 6.786114 7.429921 9.305732 11.177201 46 H 5.498538 4.863294 4.476242 6.057079 9.519891 47 H 9.759720 8.564829 8.809401 10.753057 13.285376 48 H 7.824584 7.156835 6.529968 8.121772 11.946752 41 42 43 44 45 41 H 0.000000 42 H 6.242919 0.000000 43 H 10.485549 7.610394 0.000000 44 H 5.806061 4.167960 9.290799 0.000000 45 H 11.653441 9.142872 2.248912 10.002725 0.000000 46 H 8.511170 8.086709 4.799163 7.546797 4.298551 47 H 13.206609 11.058684 4.699856 11.195304 2.451375 48 H 10.553487 10.223668 6.348142 9.081140 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741618 0.0622695 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1806723203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000434 -0.000003088 -0.000002029 2 9 0.000000293 -0.000002314 -0.000000724 3 9 -0.000000156 0.000001464 -0.000000257 4 8 -0.000000193 0.000001487 0.000000648 5 7 -0.000000037 -0.000000897 0.000002924 6 7 0.000000045 -0.000000318 -0.000001303 7 7 -0.000000207 0.000000397 0.000003769 8 7 -0.000000092 -0.000001157 0.000005270 9 7 -0.000000369 0.000002337 0.000000053 10 6 -0.000000026 0.000000096 0.000000073 11 6 0.000000169 -0.000000431 -0.000001715 12 6 0.000000135 -0.000001361 0.000001282 13 6 -0.000000016 0.000000424 0.000000044 14 6 -0.000000045 0.000001143 -0.000002840 15 6 0.000000191 -0.000001038 -0.000001751 16 6 0.000000140 -0.000000738 -0.000000528 17 6 -0.000000262 0.000002029 0.000000310 18 6 0.000000281 -0.000001088 -0.000001488 19 6 -0.000000016 -0.000000458 -0.000000589 20 6 -0.000000262 0.000002378 0.000000251 21 6 0.000000094 -0.000001909 0.000003853 22 6 0.000000388 -0.000002883 -0.000001902 23 6 -0.000000120 0.000001100 -0.000000098 24 6 0.000000058 -0.000000457 -0.000001164 25 6 -0.000000068 0.000000237 0.000005081 26 6 0.000000057 -0.000001386 -0.000001282 27 6 -0.000000171 0.000001137 -0.000000553 28 6 0.000000064 -0.000000701 -0.000000787 29 6 -0.000000403 0.000001918 -0.000000539 30 6 -0.000000201 0.000000974 -0.000000476 31 6 0.000000264 0.000001944 -0.000000446 32 1 0.000000228 -0.000001365 -0.000002129 33 1 0.000000131 -0.000001505 0.000001436 34 1 0.000000255 -0.000002491 0.000000879 35 1 -0.000000170 0.000002066 -0.000002436 36 1 -0.000000096 0.000001579 -0.000002932 37 1 0.000000063 0.000000710 -0.000004116 38 1 -0.000000245 0.000001547 0.000001792 39 1 -0.000000374 0.000002975 0.000000643 40 1 0.000000209 -0.000001422 -0.000000856 41 1 -0.000000431 0.000003602 0.000000526 42 1 0.000000224 -0.000003034 0.000003439 43 1 0.000000520 -0.000003852 -0.000001991 44 1 -0.000000354 0.000001218 0.000006079 45 1 0.000000367 -0.000002673 -0.000001578 46 1 -0.000000193 0.000001921 -0.000000661 47 1 0.000000242 -0.000001364 -0.000001038 48 1 -0.000000343 0.000003244 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000044 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 22 23 24 25 26 27 28 49 DE= 2.50D-11 DEPred=-4.89D-12 R=-5.11D+00 Trust test=-5.11D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00232 0.00332 0.00357 0.00476 Eigenvalues --- 0.00529 0.00985 0.01220 0.01384 0.01493 Eigenvalues --- 0.01791 0.01815 0.01948 0.02047 0.02062 Eigenvalues --- 0.02127 0.02150 0.02160 0.02168 0.02178 Eigenvalues --- 0.02186 0.02192 0.02202 0.02215 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02460 Eigenvalues --- 0.02505 0.02756 0.02950 0.03849 0.04653 Eigenvalues --- 0.04797 0.04915 0.05069 0.05483 0.05575 Eigenvalues --- 0.05599 0.05684 0.05830 0.05924 0.06742 Eigenvalues --- 0.06858 0.08017 0.08910 0.09308 0.12370 Eigenvalues --- 0.13877 0.14572 0.15156 0.15903 0.15988 Eigenvalues --- 0.15998 0.16004 0.16007 0.16008 0.16011 Eigenvalues --- 0.16050 0.16092 0.16299 0.16337 0.17093 Eigenvalues --- 0.17895 0.18670 0.19914 0.20410 0.21899 Eigenvalues --- 0.22490 0.22737 0.23159 0.23638 0.23973 Eigenvalues --- 0.24178 0.24379 0.24759 0.24894 0.24992 Eigenvalues --- 0.25056 0.25635 0.25819 0.26268 0.26297 Eigenvalues --- 0.27530 0.28443 0.28956 0.29798 0.30705 Eigenvalues --- 0.31757 0.32825 0.33634 0.34368 0.34445 Eigenvalues --- 0.34497 0.34539 0.34677 0.34832 0.35108 Eigenvalues --- 0.35377 0.35401 0.35460 0.35489 0.35507 Eigenvalues --- 0.35590 0.35682 0.35843 0.35917 0.36326 Eigenvalues --- 0.37124 0.41135 0.41778 0.41931 0.42423 Eigenvalues --- 0.42712 0.43199 0.44133 0.45470 0.45733 Eigenvalues --- 0.46508 0.46748 0.47110 0.47521 0.47579 Eigenvalues --- 0.47751 0.48392 0.49871 0.50609 0.51931 Eigenvalues --- 0.53001 0.53618 0.55347 0.56573 0.60897 Eigenvalues --- 0.62585 0.64852 1.25680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.54293013D-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: 0.23023 0.76977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 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0.00000 -0.00000 1.92703 A55 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 -0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12296 A68 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 0.00000 2.11095 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0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 -0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 -0.00000 0.00000 -0.00000 0.04685 D50 1.12328 -0.00000 -0.00000 0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 -0.00000 0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 -0.00000 0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 -0.00000 1.12788 D55 -0.97542 -0.00000 -0.00000 0.00000 -0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 -0.00000 -3.06320 D57 -1.07262 0.00000 -0.00000 0.00000 -0.00000 -1.07262 D58 3.10725 0.00000 -0.00000 0.00000 -0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 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0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14031 D88 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12374 -0.00000 -0.00002 -0.00000 -0.00003 -3.12377 D90 0.01813 -0.00000 -0.00002 -0.00000 -0.00003 0.01810 D91 0.01646 -0.00000 -0.00003 -0.00000 -0.00003 0.01643 D92 -3.12486 -0.00000 -0.00003 -0.00000 -0.00003 -3.12489 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 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 0.000024 0.000004 NO Predicted change in Energy=-1.165522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712750 2.562051 2 9 0 -3.569341 -1.145696 1.730548 3 9 0 -7.009927 -1.112707 -1.440147 4 8 0 -0.873816 0.292669 -1.257345 5 7 0 -2.132537 2.040586 0.733007 6 7 0 1.550748 -1.017051 0.228923 7 7 0 -1.825353 2.744001 -0.379329 8 7 0 -3.487056 3.761031 0.754702 9 7 0 8.663309 0.924601 -1.671472 10 6 0 -1.561679 -0.208914 -0.138303 11 6 0 -0.886408 -1.561316 0.255635 12 6 0 -1.439506 0.801497 1.027099 13 6 0 -3.038334 -0.457159 -0.476492 14 6 0 -0.805053 -2.512154 -0.941748 15 6 0 0.478814 -1.382267 0.865498 16 6 0 -3.969024 -0.908897 0.460821 17 6 0 -3.519367 -0.240514 -1.770139 18 6 0 2.652603 -0.967588 1.054377 19 6 0 -5.304031 -1.136663 0.169152 20 6 0 -4.850826 -0.454928 -2.114210 21 6 0 -3.124098 2.658684 1.393059 22 6 0 2.404559 -1.314528 2.360299 23 6 0 -5.722128 -0.899987 -1.132103 24 6 0 3.949579 -0.565402 0.490624 25 6 0 -2.667955 3.763301 -0.322890 26 6 0 5.112979 -0.515833 1.274676 27 6 0 4.036567 -0.219718 -0.866584 28 6 0 6.325370 -0.133906 0.724836 29 6 0 5.243998 0.163807 -1.428379 30 6 0 6.398403 0.209084 -0.633933 31 6 0 7.646685 0.603433 -1.205767 32 1 0 -1.526332 -2.011775 1.020295 33 1 0 -0.381727 1.026949 1.184749 34 1 0 -1.860904 0.400216 1.948557 35 1 0 -0.152381 -2.098525 -1.711915 36 1 0 -1.796679 -2.676638 -1.370942 37 1 0 -0.403219 -3.478156 -0.625109 38 1 0 -1.073600 1.247752 -1.313429 39 1 0 -2.815787 0.099158 -2.521708 40 1 0 -5.988856 -1.485937 0.932613 41 1 0 -5.210564 -0.283239 -3.122430 42 1 0 -3.537338 2.281105 2.318013 43 1 0 3.087667 -1.359761 3.196364 44 1 0 -2.682463 4.530198 -1.085318 45 1 0 5.078454 -0.778268 2.326748 46 1 0 3.139399 -0.256262 -1.473924 47 1 0 7.217700 -0.099714 1.340632 48 1 0 5.299187 0.428997 -2.478884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074713 3.634816 6.201192 2.932762 0.000000 6 N 2.562362 5.337297 8.722391 3.130954 4.813505 7 N 5.929284 4.756345 6.548232 2.772249 1.351461 8 N 7.155224 5.003500 6.401664 4.786114 2.189777 9 N 9.352502 12.864587 15.806785 9.567006 11.116530 10 C 3.860819 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841149 12 C 3.671461 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916586 4.080399 6.380229 2.823360 5.029360 15 C 1.749877 4.146303 7.840274 3.023489 4.307276 16 C 5.229545 1.352045 3.591979 3.738471 3.485142 17 C 6.259295 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261112 9.980391 4.400903 5.661268 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958109 3.845185 6.111474 4.205524 1.341979 22 C 1.711924 6.009373 10.154638 5.139862 5.872828 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642533 11.141732 5.201618 6.621334 25 C 7.071435 5.396977 6.623930 4.017142 2.090296 26 C 4.702049 8.717065 12.437499 6.550307 7.702349 27 C 4.977345 8.090264 11.097362 4.952485 6.762065 28 C 6.077177 9.997024 13.545308 7.479258 8.732965 29 C 6.294781 9.453495 12.320240 6.121561 7.912469 30 C 6.766916 10.333543 13.497423 7.299370 8.831753 31 C 8.191442 11.725214 14.758603 8.526323 10.072609 32 H 2.767057 2.329901 6.077164 3.305130 4.107511 33 H 3.269243 3.896045 7.443201 2.597141 2.072888 34 H 3.415782 2.314331 6.347022 3.356147 2.059651 35 H 4.385575 4.943081 6.933371 2.538684 5.199125 36 H 4.784621 3.886561 5.443218 3.111490 5.176061 37 H 3.822155 4.584083 7.064576 3.852312 5.940668 38 H 5.207326 4.606855 6.389664 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850862 40 H 6.938575 2.570314 2.609957 5.841488 5.229474 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865807 3.476939 6.140082 4.881742 2.131563 43 H 2.446002 6.819838 11.113941 6.185419 6.699330 44 H 8.004518 6.397767 7.120059 4.610580 3.131596 45 H 4.432606 8.676106 12.666108 7.030089 7.904703 46 H 4.910273 7.487785 10.185453 4.056369 6.159494 47 H 6.775012 10.844647 14.532181 8.507414 9.611297 48 H 7.118725 9.942322 12.448699 6.294181 8.254937 6 7 8 9 10 6 N 0.000000 7 N 5.090535 0.000000 8 N 6.963187 2.254247 0.000000 9 N 7.613805 10.723427 12.710744 0.000000 10 C 3.236533 2.974446 4.501666 10.401242 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589683 2.429041 3.609086 10.457739 1.547261 13 C 4.676619 3.424645 4.417048 11.843382 1.535092 14 C 3.025823 5.383725 7.030215 10.099191 2.554001 15 C 1.299097 4.887215 6.495683 8.873771 2.558903 16 C 5.525700 4.317967 4.703922 12.941570 2.577641 17 C 5.505028 3.702887 4.731620 12.238661 2.548810 18 C 1.377645 5.990284 7.755324 6.865801 4.445025 19 C 6.856083 5.240380 5.256583 14.238092 3.867873 20 C 6.840059 4.732489 5.278715 13.591577 3.844895 21 C 6.059738 2.198949 1.324540 12.302088 3.606846 22 C 2.315221 6.470655 7.940425 7.774370 4.816268 23 C 7.400055 5.387966 5.502787 14.510714 4.332961 24 C 2.454967 6.712586 8.607631 5.395741 5.558471 25 C 6.399510 1.323683 1.353564 11.759015 4.127519 26 C 3.746239 7.842366 9.618864 4.833165 6.829478 27 C 2.831108 6.586590 8.664862 4.833637 5.645429 28 C 4.880870 8.714117 10.557231 3.511223 7.934493 29 C 4.216773 7.598266 9.692119 3.511351 6.936892 30 C 5.074217 8.609343 10.595609 2.591959 7.986443 31 C 6.468752 9.746002 11.737720 1.163423 9.305556 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970859 2.734714 4.159712 9.485840 2.161043 34 H 4.074943 3.303581 3.919787 11.141753 2.194438 35 H 2.799480 5.293835 7.179043 9.319727 2.834256 36 H 4.064366 5.510667 6.987082 11.066643 2.768445 37 H 3.256439 6.387340 7.988726 10.133166 3.502421 38 H 3.794125 1.917404 4.051976 9.748847 1.934172 39 H 5.280012 3.544847 4.959312 11.540099 2.710778 40 H 7.586874 6.078513 5.815610 15.075738 4.730490 41 H 7.581912 5.305511 5.861634 14.001732 4.714329 42 H 6.413326 3.228129 2.153288 12.907822 4.017077 43 H 3.359356 7.332409 8.683962 7.746090 5.836169 44 H 7.100653 2.103225 2.150503 11.919331 4.961067 45 H 4.111276 8.209250 9.820617 5.633535 7.105773 46 H 2.449959 5.903260 8.063208 5.652172 4.887357 47 H 5.847371 9.634407 11.394756 3.494535 8.903745 48 H 4.845004 7.779874 9.937635 3.494976 7.277138 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911166 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814229 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458224 5.915308 4.280839 2.221035 19 C 4.438829 4.407617 2.451930 4.833929 5.829795 20 C 4.749408 4.804532 2.442796 4.687764 6.176057 21 C 4.910132 2.533954 3.634701 6.129181 5.439538 22 C 3.914202 4.586046 6.197382 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178121 6.532586 24 C 4.943059 5.585558 7.055350 5.333672 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688177 8.337502 6.627287 4.732190 27 C 5.224456 5.883561 7.089625 5.357443 4.124226 28 C 7.366640 7.826854 9.445986 7.699123 5.980001 29 C 6.587399 7.148794 8.359948 6.632390 5.509919 30 C 7.549444 8.033853 9.461536 7.706469 6.310485 31 C 8.923873 9.358621 10.762265 9.011574 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150475 2.578134 34 H 2.768255 1.089811 2.828833 4.236813 3.134412 35 H 2.167635 4.191541 3.542468 1.090975 2.748544 36 H 2.172163 4.239764 2.695893 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751628 39 H 3.767401 3.870589 2.131180 3.654898 4.951987 40 H 5.147714 5.092923 3.427759 5.606974 6.468848 41 H 5.634104 5.711053 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944154 6.408335 5.626683 43 H 4.947907 5.465532 7.199476 5.797003 3.498508 44 H 6.490803 4.462114 5.036968 7.289719 6.982592 45 H 6.362566 6.831438 8.593225 6.950186 4.863821 46 H 4.571833 5.323564 6.260960 4.575037 3.717458 47 H 8.306026 8.709633 10.421898 8.682954 6.876285 48 H 7.049860 7.605304 8.620273 6.948014 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826401 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782935 4.308992 6.828970 4.544746 4.997710 22 C 6.662965 7.301159 1.373800 8.015928 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810362 1.470278 9.276798 9.178480 25 C 4.912883 4.341656 7.251657 5.585754 5.076142 26 C 9.126863 9.157734 2.511187 10.493888 10.524527 27 C 8.144106 7.609796 2.482893 9.442473 8.977620 28 C 10.326900 10.156531 3.780588 11.685772 11.535623 29 C 9.465704 8.779342 3.762906 10.747290 10.136996 30 C 10.484841 9.992760 4.273870 11.806901 11.365618 31 C 11.831710 11.212114 5.702387 13.139231 12.575102 32 H 2.737900 3.859543 4.307549 3.970047 4.827127 33 H 4.140081 4.492506 3.633502 5.471903 5.749081 34 H 2.893320 4.121861 4.800229 4.169340 5.116345 35 H 4.550029 3.846062 4.098698 5.568042 4.993861 36 H 3.346543 3.010268 5.347817 4.128550 3.849189 37 H 4.527174 4.637219 4.296704 5.489207 5.580192 38 H 4.022758 2.899189 4.939517 5.077403 4.219930 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657847 1.083444 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716400 4.803319 7.103953 4.406807 5.371753 43 H 7.581778 8.340969 2.220628 8.923809 9.593779 44 H 5.799098 4.891737 7.954048 6.368644 5.532803 45 H 9.238809 9.539192 2.745819 10.610356 10.881970 46 H 7.395867 6.665370 2.671191 8.646751 8.018300 47 H 11.250406 11.179505 4.655670 12.619088 12.558322 48 H 9.814864 8.872286 4.630204 11.040453 10.194953 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825984 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632855 7.949292 0.000000 26 C 8.828421 3.025232 11.105840 1.403814 9.022535 27 C 8.041537 3.778206 9.785979 1.403238 7.817332 28 C 9.876109 4.409237 12.213816 2.425990 9.857274 29 C 9.176599 4.960038 11.021586 2.426899 8.762276 30 C 10.039285 5.218966 12.181357 2.803782 9.743103 31 C 11.268883 6.623843 13.453284 4.232318 10.823865 32 H 4.950252 4.211135 4.844955 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666649 3.871361 34 H 2.646680 4.615631 5.107841 6.067925 4.137770 35 H 6.411163 4.871911 5.726670 4.901808 6.528286 36 H 6.153650 5.781687 4.315400 6.398612 6.582580 37 H 7.009778 4.634389 5.932520 5.354983 7.593357 38 H 3.677003 5.670903 5.123912 5.636884 3.138651 39 H 4.687390 7.285912 3.372849 7.435453 4.275816 40 H 5.059321 8.515696 2.162760 9.990757 6.337126 41 H 5.779091 9.440020 2.145572 9.850990 5.538662 42 H 1.081144 6.945250 5.176481 8.215588 3.150730 43 H 7.614843 1.080596 9.826470 2.948716 8.471016 44 H 3.136871 8.480029 6.223236 8.510741 1.081498 45 H 8.942386 2.727346 11.341562 2.165877 9.362333 46 H 7.479832 4.044896 8.891449 2.147419 7.155916 47 H 10.703471 5.067724 13.198258 3.408811 10.743201 48 H 9.534945 5.902241 11.182548 3.410022 8.901755 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707895 5.028267 6.822336 6.262766 7.067296 34 H 7.065997 6.564260 8.294448 7.870148 8.655746 35 H 6.256888 4.668167 7.194355 5.858280 7.028504 36 H 7.707902 6.349614 8.765014 7.592271 8.719515 37 H 6.543162 5.512479 7.634151 6.767584 7.736786 38 H 6.934139 5.335443 7.797965 6.410944 7.574389 39 H 8.812268 7.056619 9.703356 8.133860 9.406225 40 H 11.149387 10.263992 12.389969 11.596247 12.600449 41 H 11.223376 9.518525 12.161477 10.600355 11.882891 42 H 9.150923 8.588353 10.278303 9.779073 10.570061 43 H 2.916674 4.325235 4.253692 5.325342 5.300322 44 H 9.581279 8.231338 10.303960 9.056039 10.066672 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387452 3.251308 0.000000 34 H 10.019248 2.606014 1.778809 0.000000 35 H 8.269353 3.059450 4.267534 4.749928 0.000000 36 H 9.998164 2.496627 4.717012 4.526614 1.776005 37 H 9.044196 2.473663 4.855102 4.877538 1.774104 38 H 8.744719 4.034321 2.601602 3.461029 3.493566 39 H 10.556956 4.320245 4.530261 4.581016 3.546732 40 H 13.959445 4.494254 6.149639 4.650774 6.436865 41 H 13.029530 5.807200 6.601973 6.115738 5.556081 42 H 11.845420 4.914981 3.579815 2.546502 6.846854 43 H 6.634571 5.142896 4.666871 5.398417 5.927468 44 H 11.051032 6.969050 4.766481 5.190001 7.122774 45 H 4.580783 6.844819 5.863152 7.048868 6.739103 46 H 4.596370 5.574226 4.594943 6.094864 3.779733 47 H 2.676301 8.956377 7.684072 9.112660 8.223830 48 H 2.676192 8.049181 6.786202 8.418430 6.057739 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990863 4.822592 0.000000 39 H 3.172994 4.713252 2.411311 0.000000 40 H 4.929349 6.131458 6.056195 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420086 7.187055 4.508347 5.357651 4.703178 43 H 6.815518 5.592632 6.667346 8.347189 9.355413 44 H 7.266684 8.339094 3.662640 4.659947 7.155289 45 H 8.033939 6.786132 7.429900 9.305721 11.177198 46 H 5.498517 4.863252 4.476290 6.057096 9.519903 47 H 9.759724 8.564836 8.809391 10.753050 13.285376 48 H 7.824565 7.156797 6.530012 8.121787 11.946765 41 42 43 44 45 41 H 0.000000 42 H 6.242914 0.000000 43 H 10.485547 7.610394 0.000000 44 H 5.806058 4.167960 9.290792 0.000000 45 H 11.653432 9.142850 2.248910 10.002691 0.000000 46 H 8.511179 8.086769 4.799164 7.546873 4.298551 47 H 13.206603 11.058681 4.699855 11.195291 2.451375 48 H 10.553496 10.223732 6.348142 9.081223 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803038603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2620. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1638 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2620. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000481 -0.000003137 -0.000002093 2 9 0.000000280 -0.000002294 -0.000000842 3 9 -0.000000153 0.000001459 -0.000000248 4 8 -0.000000189 0.000001496 0.000000607 5 7 0.000000172 -0.000001081 0.000002764 6 7 0.000000110 -0.000000221 -0.000001397 7 7 -0.000000252 0.000000382 0.000003853 8 7 -0.000000030 -0.000000987 0.000005101 9 7 -0.000000370 0.000002363 0.000000053 10 6 0.000000010 0.000000138 0.000000052 11 6 0.000000126 -0.000000407 -0.000001688 12 6 0.000000082 -0.000001287 0.000001307 13 6 -0.000000045 0.000000422 0.000000019 14 6 -0.000000040 0.000001091 -0.000002863 15 6 0.000000147 -0.000001071 -0.000001624 16 6 0.000000136 -0.000000782 -0.000000312 17 6 -0.000000297 0.000002018 0.000000250 18 6 0.000000188 -0.000001242 -0.000001353 19 6 0.000000061 -0.000000452 -0.000000530 20 6 -0.000000269 0.000002377 0.000000259 21 6 0.000000071 -0.000001861 0.000003860 22 6 0.000000376 -0.000002818 -0.000001886 23 6 -0.000000138 0.000001137 -0.000000210 24 6 0.000000076 -0.000000480 -0.000001112 25 6 -0.000000209 0.000000204 0.000005206 26 6 0.000000219 -0.000001382 -0.000001242 27 6 -0.000000162 0.000001200 -0.000000724 28 6 0.000000065 -0.000000703 -0.000000856 29 6 -0.000000282 0.000001964 -0.000000500 30 6 -0.000000218 0.000000974 -0.000000469 31 6 0.000000146 0.000001884 -0.000000393 32 1 0.000000213 -0.000001347 -0.000002131 33 1 0.000000135 -0.000001512 0.000001435 34 1 0.000000247 -0.000002521 0.000000895 35 1 -0.000000153 0.000002085 -0.000002450 36 1 -0.000000098 0.000001588 -0.000002925 37 1 0.000000056 0.000000722 -0.000004104 38 1 -0.000000242 0.000001535 0.000001810 39 1 -0.000000360 0.000002964 0.000000650 40 1 0.000000190 -0.000001422 -0.000000849 41 1 -0.000000431 0.000003598 0.000000529 42 1 0.000000198 -0.000003061 0.000003508 43 1 0.000000501 -0.000003831 -0.000002029 44 1 -0.000000344 0.000001187 0.000006093 45 1 0.000000352 -0.000002696 -0.000001589 46 1 -0.000000212 0.000001932 -0.000000656 47 1 0.000000220 -0.000001385 -0.000001046 48 1 -0.000000366 0.000003262 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001645 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 0.000000034 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 22 23 24 25 26 27 28 50 DE= -3.09D-11 DEPred=-1.17D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00234 0.00317 0.00335 0.00474 Eigenvalues --- 0.00519 0.00986 0.01212 0.01383 0.01492 Eigenvalues --- 0.01788 0.01810 0.01947 0.02046 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02168 0.02178 Eigenvalues --- 0.02186 0.02193 0.02202 0.02218 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02505 0.02734 0.02944 0.03849 0.04414 Eigenvalues --- 0.04723 0.04896 0.05071 0.05492 0.05583 Eigenvalues --- 0.05595 0.05684 0.05825 0.05924 0.06686 Eigenvalues --- 0.06770 0.08010 0.08903 0.09308 0.12369 Eigenvalues --- 0.13427 0.14536 0.15085 0.15905 0.15984 Eigenvalues --- 0.15998 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16049 0.16091 0.16279 0.16343 0.17081 Eigenvalues --- 0.17893 0.18667 0.19756 0.20247 0.21899 Eigenvalues --- 0.22477 0.22740 0.23177 0.23658 0.23959 Eigenvalues --- 0.24184 0.24344 0.24753 0.24874 0.24992 Eigenvalues --- 0.25049 0.25616 0.25813 0.26236 0.26290 Eigenvalues --- 0.27534 0.28449 0.28962 0.29751 0.30690 Eigenvalues --- 0.31751 0.32824 0.33632 0.34371 0.34446 Eigenvalues --- 0.34496 0.34537 0.34659 0.34825 0.35121 Eigenvalues --- 0.35378 0.35401 0.35460 0.35490 0.35508 Eigenvalues --- 0.35590 0.35683 0.35842 0.35913 0.36347 Eigenvalues --- 0.37171 0.41123 0.41795 0.42070 0.42425 Eigenvalues --- 0.42714 0.43231 0.44080 0.45427 0.45756 Eigenvalues --- 0.46504 0.46758 0.47115 0.47521 0.47584 Eigenvalues --- 0.47753 0.48382 0.49899 0.50635 0.51948 Eigenvalues --- 0.52988 0.53658 0.55374 0.56566 0.60871 Eigenvalues --- 0.62541 0.64973 1.25700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.27994084D-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: 0.53355 0.46645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001234 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 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1.92703 A55 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 0.00000 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3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.056290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712735 2.562059 2 9 0 -3.569345 -1.145699 1.730546 3 9 0 -7.009921 -1.112717 -1.440159 4 8 0 -0.873815 0.292674 -1.257338 5 7 0 -2.132545 2.040588 0.733009 6 7 0 1.550750 -1.017047 0.228927 7 7 0 -1.825356 2.744006 -0.379324 8 7 0 -3.487069 3.761029 0.754697 9 7 0 8.663311 0.924584 -1.671484 10 6 0 -1.561680 -0.208911 -0.138298 11 6 0 -0.886406 -1.561311 0.255642 12 6 0 -1.439513 0.801501 1.027104 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805050 -2.512151 -0.941740 15 6 0 0.478815 -1.382259 0.865504 16 6 0 -3.969024 -0.908900 0.460818 17 6 0 -3.519363 -0.240514 -1.770140 18 6 0 2.652605 -0.967583 1.054380 19 6 0 -5.304030 -1.136670 0.169145 20 6 0 -4.850820 -0.454931 -2.114215 21 6 0 -3.124112 2.658683 1.393055 22 6 0 2.404561 -1.314515 2.360304 23 6 0 -5.722123 -0.899994 -1.132112 24 6 0 3.949581 -0.565402 0.490624 25 6 0 -2.667961 3.763303 -0.322889 26 6 0 5.112986 -0.515852 1.274669 27 6 0 4.036564 -0.219703 -0.866581 28 6 0 6.325378 -0.133929 0.724826 29 6 0 5.243995 0.163818 -1.428379 30 6 0 6.398405 0.209076 -0.633939 31 6 0 7.646688 0.603420 -1.205776 32 1 0 -1.526329 -2.011770 1.020302 33 1 0 -0.381735 1.026955 1.184758 34 1 0 -1.860914 0.400219 1.948561 35 1 0 -0.152379 -2.098522 -1.711908 36 1 0 -1.796676 -2.676638 -1.370933 37 1 0 -0.403213 -3.478151 -0.625100 38 1 0 -1.073599 1.247757 -1.313423 39 1 0 -2.815781 0.099161 -2.521707 40 1 0 -5.988856 -1.485946 0.932603 41 1 0 -5.210555 -0.283243 -3.122437 42 1 0 -3.537357 2.281102 2.318006 43 1 0 3.087670 -1.359745 3.196368 44 1 0 -2.682466 4.530201 -1.085317 45 1 0 5.078465 -0.778300 2.326738 46 1 0 3.139391 -0.256232 -1.473916 47 1 0 7.217712 -0.099752 1.340617 48 1 0 5.299179 0.429020 -2.478881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074711 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130953 4.813512 7 N 5.929279 4.756349 6.548237 2.772249 1.351461 8 N 7.155223 5.003502 6.401663 4.786112 2.189777 9 N 9.352503 12.864593 15.806781 9.567006 11.116545 10 C 3.860817 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671459 2.970287 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661275 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958110 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139858 5.872831 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141731 5.201616 6.621344 25 C 7.071431 5.396980 6.623933 4.017141 2.090296 26 C 4.702049 8.717075 12.437501 6.550310 7.702370 27 C 4.977344 8.090265 11.097356 4.952478 6.762064 28 C 6.077177 9.997034 13.545309 7.479260 8.732986 29 C 6.294781 9.453497 12.320234 6.121556 7.912472 30 C 6.766916 10.333549 13.497420 7.299369 8.831766 31 C 8.191442 11.725221 14.758600 8.526323 10.072623 32 H 2.767058 2.329901 6.077166 3.305130 4.107510 33 H 3.269237 3.896045 7.443201 2.597141 2.072888 34 H 3.415783 2.314331 6.347021 3.356147 2.059651 35 H 4.385577 4.943077 6.933364 2.538685 5.199125 36 H 4.784622 3.886554 5.443213 3.111494 5.176061 37 H 3.822157 4.584080 7.064573 3.852313 5.940668 38 H 5.207321 4.606856 6.389666 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865810 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819846 11.113944 6.185414 6.699332 44 H 8.004513 6.397771 7.120064 4.610580 3.131596 45 H 4.432607 8.676119 12.666114 7.030094 7.904731 46 H 4.910272 7.487781 10.185443 4.056356 6.159482 47 H 6.775012 10.844660 14.532184 8.507419 9.611324 48 H 7.118725 9.942321 12.448689 6.294173 8.254933 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613805 10.723438 12.710764 0.000000 10 C 3.236534 2.974447 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589690 2.429041 3.609086 10.457752 1.547261 13 C 4.676620 3.424648 4.417047 11.843383 1.535092 14 C 3.025820 5.383727 7.030214 10.099185 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525701 4.317971 4.703922 12.941572 2.577641 17 C 5.505026 3.702889 4.731616 12.238658 2.548810 18 C 1.377645 5.990286 7.755332 6.865801 4.445026 19 C 6.856084 5.240385 5.256584 14.238093 3.867873 20 C 6.840058 4.732492 5.278712 13.591572 3.844895 21 C 6.059746 2.198949 1.324540 12.302108 3.606845 22 C 2.315221 6.470653 7.940430 7.774371 4.816268 23 C 7.400055 5.387970 5.502786 14.510711 4.332961 24 C 2.454967 6.712592 8.607642 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759029 4.127519 26 C 3.746238 7.842382 9.618889 4.833166 6.829484 27 C 2.831107 6.586584 8.664861 4.833638 5.645427 28 C 4.880869 8.714133 10.557258 3.511223 7.934499 29 C 4.216772 7.598263 9.692122 3.511351 6.936890 30 C 5.074217 8.609352 10.595625 2.591960 7.986446 31 C 6.468752 9.746012 11.737738 1.163423 9.305559 32 H 3.329289 4.966465 6.102479 10.940597 2.143339 33 H 2.970868 2.734713 4.159713 9.485856 2.161044 34 H 4.074952 3.303581 3.919787 11.141768 2.194438 35 H 2.799478 5.293836 7.179041 9.319721 2.834255 36 H 4.064364 5.510671 6.987080 11.066638 2.768446 37 H 3.256434 6.387341 7.988726 10.133157 3.502421 38 H 3.794125 1.917405 4.051974 9.748850 1.934172 39 H 5.280009 3.544848 4.959307 11.540094 2.710778 40 H 7.586876 6.078518 5.815612 15.075740 4.730490 41 H 7.581909 5.305513 5.861630 14.001724 4.714329 42 H 6.413335 3.228129 2.153288 12.907846 4.017075 43 H 3.359356 7.332405 8.683966 7.746091 5.836169 44 H 7.100656 2.103225 2.150503 11.919343 4.961067 45 H 4.111276 8.209273 9.820651 5.633536 7.105782 46 H 2.449959 5.903243 8.063193 5.652172 4.887349 47 H 5.847371 9.634430 11.394791 3.494536 8.903753 48 H 4.845004 7.779865 9.937629 3.494976 7.277134 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586049 6.197384 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585568 7.055351 5.333668 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174472 6.688194 8.337507 6.627279 4.732190 27 C 5.224455 5.883563 7.089621 5.357443 4.124225 28 C 7.366640 7.826872 9.445990 7.699116 5.980001 29 C 6.587398 7.148798 8.359944 6.632388 5.509918 30 C 7.549443 8.033864 9.461537 7.706463 6.310485 31 C 8.923873 9.358634 10.762266 9.011569 7.720850 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944149 6.408332 5.626687 43 H 4.947907 5.465535 7.199477 5.797003 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831461 8.593233 6.950176 4.863821 46 H 4.571832 5.323557 6.260951 4.575041 3.717458 47 H 8.306025 8.709655 10.421904 8.682945 6.876285 48 H 7.049858 7.605304 8.620267 6.948015 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662969 7.301159 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810360 1.470278 9.276800 9.178478 25 C 4.912886 4.341656 7.251660 5.585758 5.076143 26 C 9.126870 9.157736 2.511187 10.493894 10.524528 27 C 8.144104 7.609789 2.482893 9.442470 8.977613 28 C 10.326906 10.156531 3.780587 11.685777 11.535623 29 C 9.465702 8.779335 3.762906 10.747287 10.136988 30 C 10.484844 9.992757 4.273870 11.806902 11.365614 31 C 11.831713 11.212111 5.702387 13.139232 12.575098 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121859 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568036 4.993855 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803312 7.103966 4.406802 5.371746 43 H 7.581783 8.340969 2.220627 8.923814 9.593780 44 H 5.799102 4.891738 7.954050 6.368649 5.532805 45 H 9.238819 9.539197 2.745819 10.610365 10.881973 46 H 7.395860 6.665359 2.671191 8.646744 8.018288 47 H 11.250415 11.179508 4.655670 12.619095 12.558323 48 H 9.814860 8.872276 4.630204 11.040447 10.194942 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825998 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632858 7.949299 0.000000 26 C 8.828447 3.025233 11.105843 1.403814 9.022555 27 C 8.041538 3.778205 9.785974 1.403238 7.817327 28 C 9.876136 4.409238 12.213818 2.425990 9.857295 29 C 9.176604 4.960038 11.021580 2.426899 8.762274 30 C 10.039303 5.218967 12.181355 2.803782 9.743114 31 C 11.268902 6.623844 13.453282 4.232318 10.823878 32 H 4.950251 4.211136 4.844958 5.688421 6.038125 33 H 3.197899 3.824635 6.131946 4.666661 3.871360 34 H 2.646680 4.615639 5.107841 6.067937 4.137770 35 H 6.411161 4.871911 5.726664 4.901804 6.528286 36 H 6.153647 5.781687 4.315395 6.398609 6.582582 37 H 7.009777 4.634388 5.932517 5.354976 7.593357 38 H 3.677001 5.670899 5.123913 5.636884 3.138650 39 H 4.687385 7.285910 3.372849 7.435449 4.275814 40 H 5.059321 8.515701 2.162760 9.990760 6.337131 41 H 5.779086 9.440019 2.145572 9.850986 5.538663 42 H 1.081144 6.945260 5.176475 8.215604 3.150730 43 H 7.614849 1.080596 9.826473 2.948716 8.471014 44 H 3.136871 8.480027 6.223241 8.510746 1.081498 45 H 8.942421 2.727346 11.341568 2.165877 9.362361 46 H 7.479821 4.044896 8.891440 2.147419 7.155897 47 H 10.703506 5.067725 13.198262 3.408812 10.743229 48 H 9.534942 5.902241 11.182539 3.410022 8.901746 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707915 5.028271 6.822357 6.262773 7.067310 34 H 7.066017 6.564265 8.294469 7.870155 8.655760 35 H 6.256881 4.668167 7.194347 5.858278 7.028499 36 H 7.707895 6.349614 8.765006 7.592269 8.719510 37 H 6.543148 5.512478 7.634137 6.767581 7.736777 38 H 6.934145 5.335435 7.797972 6.410938 7.574390 39 H 8.812268 7.056610 9.703355 8.133851 9.406220 40 H 11.149394 10.263990 12.389975 11.596245 12.600452 41 H 11.223375 9.518516 12.161475 10.600345 11.882885 42 H 9.150953 8.588358 10.278333 9.779081 10.570082 43 H 2.916674 4.325234 4.253692 5.325342 5.300323 44 H 9.581297 8.231330 10.303978 9.056035 10.066681 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387468 3.251306 0.000000 34 H 10.019263 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044187 2.473664 4.855103 4.877538 1.774104 38 H 8.744722 4.034321 2.601602 3.461029 3.493567 39 H 10.556951 4.320248 4.530260 4.581015 3.546730 40 H 13.959448 4.494255 6.149639 4.650774 6.436859 41 H 13.029523 5.807203 6.601973 6.115736 5.556075 42 H 11.845443 4.914979 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666871 5.398423 5.927469 44 H 11.051042 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863178 7.048894 6.739094 46 H 4.596371 5.574225 4.594937 6.094861 3.779739 47 H 2.676302 8.956376 7.684098 9.112684 8.223821 48 H 2.676193 8.049181 6.786204 8.418432 6.057739 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420080 7.187053 4.508346 5.357645 4.703174 43 H 6.815518 5.592632 6.667341 8.347186 9.355420 44 H 7.266686 8.339094 3.662639 4.659946 7.155295 45 H 8.033930 6.786114 7.429910 9.305723 11.177208 46 H 5.498521 4.863260 4.476274 6.057083 9.519897 47 H 9.759715 8.564819 8.809401 10.753050 13.285385 48 H 7.824566 7.156799 6.530002 8.121775 11.946760 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485547 7.610405 0.000000 44 H 5.806060 4.167960 9.290788 0.000000 45 H 11.653434 9.142888 2.248911 10.002717 0.000000 46 H 8.511167 8.086761 4.799164 7.546852 4.298550 47 H 13.206602 11.058719 4.699856 11.195318 2.451375 48 H 10.553483 10.223732 6.348142 9.081210 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800704275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2305 1788. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000363 -0.000003189 -0.000002100 2 9 0.000000303 -0.000002300 -0.000000806 3 9 -0.000000186 0.000001449 -0.000000255 4 8 -0.000000185 0.000001487 0.000000587 5 7 -0.000000024 -0.000001034 0.000003012 6 7 0.000000066 -0.000000226 -0.000001262 7 7 -0.000000129 0.000000345 0.000003722 8 7 -0.000000030 -0.000001113 0.000005275 9 7 -0.000000242 0.000002406 -0.000000001 10 6 -0.000000034 0.000000031 0.000000095 11 6 0.000000065 -0.000000329 -0.000001630 12 6 0.000000118 -0.000001382 0.000001325 13 6 -0.000000075 0.000000447 -0.000000027 14 6 -0.000000021 0.000001102 -0.000002858 15 6 0.000000252 -0.000001089 -0.000001709 16 6 0.000000098 -0.000000751 -0.000000441 17 6 -0.000000209 0.000001993 0.000000373 18 6 0.000000163 -0.000001233 -0.000001628 19 6 0.000000110 -0.000000454 -0.000000499 20 6 -0.000000302 0.000002383 0.000000238 21 6 0.000000104 -0.000001882 0.000003836 22 6 0.000000428 -0.000002800 -0.000001833 23 6 -0.000000109 0.000001147 -0.000000168 24 6 0.000000103 -0.000000464 -0.000001156 25 6 -0.000000262 0.000000318 0.000005115 26 6 0.000000151 -0.000001390 -0.000001271 27 6 -0.000000096 0.000001208 -0.000000704 28 6 0.000000132 -0.000000654 -0.000000903 29 6 -0.000000258 0.000001932 -0.000000444 30 6 -0.000000104 0.000001028 -0.000000572 31 6 -0.000000268 0.000001747 -0.000000207 32 1 0.000000229 -0.000001332 -0.000002159 33 1 0.000000115 -0.000001489 0.000001437 34 1 0.000000271 -0.000002497 0.000000868 35 1 -0.000000160 0.000002071 -0.000002448 36 1 -0.000000081 0.000001590 -0.000002916 37 1 0.000000048 0.000000739 -0.000004108 38 1 -0.000000236 0.000001554 0.000001801 39 1 -0.000000370 0.000002957 0.000000634 40 1 0.000000189 -0.000001421 -0.000000857 41 1 -0.000000440 0.000003607 0.000000501 42 1 0.000000263 -0.000003007 0.000003386 43 1 0.000000528 -0.000003826 -0.000001956 44 1 -0.000000338 0.000001196 0.000006071 45 1 0.000000386 -0.000002656 -0.000001563 46 1 -0.000000167 0.000001908 -0.000000640 47 1 0.000000201 -0.000001362 -0.000001034 48 1 -0.000000363 0.000003237 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 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 0.000000023 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 22 23 24 25 26 27 51 DE= 5.46D-11 DEPred=-4.06D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00232 0.00324 0.00343 0.00484 Eigenvalues --- 0.00529 0.00988 0.01212 0.01387 0.01494 Eigenvalues --- 0.01792 0.01818 0.01951 0.02045 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02168 0.02178 Eigenvalues --- 0.02186 0.02195 0.02202 0.02219 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02460 Eigenvalues --- 0.02505 0.02733 0.02951 0.03837 0.04204 Eigenvalues --- 0.04721 0.04898 0.05070 0.05495 0.05584 Eigenvalues --- 0.05595 0.05684 0.05821 0.05920 0.06676 Eigenvalues --- 0.06779 0.08015 0.08896 0.09297 0.12378 Eigenvalues --- 0.13230 0.14504 0.15090 0.15904 0.15977 Eigenvalues --- 0.15998 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16049 0.16091 0.16275 0.16342 0.17058 Eigenvalues --- 0.17893 0.18683 0.19736 0.20220 0.21898 Eigenvalues --- 0.22475 0.22748 0.23179 0.23671 0.23956 Eigenvalues --- 0.24191 0.24317 0.24752 0.24875 0.24992 Eigenvalues --- 0.25047 0.25607 0.25826 0.26251 0.26284 Eigenvalues --- 0.27530 0.28445 0.28980 0.29751 0.30701 Eigenvalues --- 0.31743 0.32833 0.33552 0.34344 0.34445 Eigenvalues --- 0.34494 0.34533 0.34666 0.34819 0.35113 Eigenvalues --- 0.35378 0.35401 0.35459 0.35489 0.35507 Eigenvalues --- 0.35591 0.35693 0.35838 0.35911 0.36319 Eigenvalues --- 0.37184 0.41105 0.41747 0.41975 0.42429 Eigenvalues --- 0.42714 0.43191 0.44072 0.45407 0.45738 Eigenvalues --- 0.46503 0.46773 0.47127 0.47520 0.47586 Eigenvalues --- 0.47760 0.48398 0.49911 0.50661 0.51961 Eigenvalues --- 0.52998 0.53651 0.55391 0.56560 0.60787 Eigenvalues --- 0.62518 0.64856 1.25704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.07664258D-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: 0.50785 0.49215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000741 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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-0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000007 0.000004 NO Predicted change in Energy=-2.590980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712746 2.562054 2 9 0 -3.569342 -1.145697 1.730548 3 9 0 -7.009925 -1.112711 -1.440151 4 8 0 -0.873815 0.292670 -1.257343 5 7 0 -2.132539 2.040587 0.733006 6 7 0 1.550748 -1.017050 0.228925 7 7 0 -1.825353 2.744002 -0.379329 8 7 0 -3.487058 3.761031 0.754699 9 7 0 8.663309 0.924598 -1.671476 10 6 0 -1.561679 -0.208913 -0.138301 11 6 0 -0.886408 -1.561315 0.255638 12 6 0 -1.439508 0.801498 1.027100 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805053 -2.512154 -0.941744 15 6 0 0.478814 -1.382264 0.865501 16 6 0 -3.969024 -0.908898 0.460821 17 6 0 -3.519366 -0.240515 -1.770139 18 6 0 2.652604 -0.967587 1.054378 19 6 0 -5.304030 -1.136665 0.169150 20 6 0 -4.850824 -0.454930 -2.114212 21 6 0 -3.124101 2.658685 1.393057 22 6 0 2.404559 -1.314524 2.360301 23 6 0 -5.722126 -0.899990 -1.132106 24 6 0 3.949580 -0.565402 0.490624 25 6 0 -2.667955 3.763302 -0.322891 26 6 0 5.112982 -0.515843 1.274673 27 6 0 4.036565 -0.219710 -0.866582 28 6 0 6.325373 -0.133917 0.724832 29 6 0 5.243996 0.163815 -1.428378 30 6 0 6.398402 0.209083 -0.633935 31 6 0 7.646686 0.603430 -1.205770 32 1 0 -1.526331 -2.011773 1.020298 33 1 0 -0.381730 1.026951 1.184752 34 1 0 -1.860908 0.400217 1.948558 35 1 0 -0.152381 -2.098525 -1.711912 36 1 0 -1.796679 -2.676639 -1.370938 37 1 0 -0.403217 -3.478155 -0.625105 38 1 0 -1.073599 1.247753 -1.313427 39 1 0 -2.815785 0.099159 -2.521708 40 1 0 -5.988856 -1.485940 0.932610 41 1 0 -5.210561 -0.283241 -3.122433 42 1 0 -3.537343 2.281106 2.318010 43 1 0 3.087668 -1.359756 3.196366 44 1 0 -2.682461 4.530199 -1.085319 45 1 0 5.078459 -0.778285 2.326744 46 1 0 3.139394 -0.256246 -1.473920 47 1 0 7.217705 -0.099731 1.340626 48 1 0 5.299182 0.429012 -2.478881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610025 4.273436 6.297647 0.000000 5 N 5.074713 3.634817 6.201193 2.932761 0.000000 6 N 2.562362 5.337298 8.722391 3.130953 4.813507 7 N 5.929282 4.756347 6.548234 2.772249 1.351461 8 N 7.155225 5.003502 6.401666 4.786113 2.189777 9 N 9.352503 12.864588 15.806783 9.567005 11.116533 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671461 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916586 4.080397 6.380227 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259295 3.616166 3.612980 2.747032 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661270 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958110 3.845187 6.111474 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139860 5.872829 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642535 11.141732 5.201617 6.621336 25 C 7.071434 5.396979 6.623932 4.017141 2.090296 26 C 4.702049 8.717069 12.437499 6.550308 7.702357 27 C 4.977344 8.090263 11.097359 4.952481 6.762061 28 C 6.077177 9.997027 13.545308 7.479259 8.732973 29 C 6.294781 9.453494 12.320237 6.121558 7.912466 30 C 6.766916 10.333544 13.497421 7.299368 8.831755 31 C 8.191442 11.725216 14.758602 8.526322 10.072612 32 H 2.767058 2.329900 6.077164 3.305130 4.107511 33 H 3.269241 3.896044 7.443201 2.597141 2.072888 34 H 3.415783 2.314331 6.347021 3.356147 2.059651 35 H 4.385576 4.943079 6.933369 2.538684 5.199125 36 H 4.784621 3.886558 5.443216 3.111491 5.176061 37 H 3.822155 4.584082 7.064575 3.852312 5.940668 38 H 5.207325 4.606856 6.389665 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865809 3.476940 6.140081 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185417 6.699331 44 H 8.004517 6.397770 7.120062 4.610579 3.131596 45 H 4.432607 8.676111 12.666111 7.030092 7.904715 46 H 4.910272 7.487782 10.185449 4.056361 6.159484 47 H 6.775012 10.844652 14.532182 8.507416 9.611307 48 H 7.118725 9.942320 12.448695 6.294175 8.254931 6 7 8 9 10 6 N 0.000000 7 N 5.090535 0.000000 8 N 6.963189 2.254247 0.000000 9 N 7.613806 10.723428 12.710747 0.000000 10 C 3.236533 2.974446 4.501666 10.401243 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589685 2.429041 3.609086 10.457743 1.547261 13 C 4.676619 3.424646 4.417048 11.843381 1.535092 14 C 3.025822 5.383725 7.030215 10.099190 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525700 4.317969 4.703924 12.941570 2.577641 17 C 5.505027 3.702887 4.731620 12.238659 2.548810 18 C 1.377645 5.990284 7.755326 6.865801 4.445025 19 C 6.856083 5.240382 5.256585 14.238092 3.867873 20 C 6.840059 4.732490 5.278715 13.591575 3.844895 21 C 6.059740 2.198949 1.324540 12.302092 3.606846 22 C 2.315221 6.470654 7.940427 7.774371 4.816268 23 C 7.400055 5.387968 5.502789 14.510713 4.332961 24 C 2.454967 6.712587 8.607633 5.395741 5.558471 25 C 6.399510 1.323683 1.353564 11.759016 4.127519 26 C 3.746238 7.842372 9.618873 4.833165 6.829480 27 C 2.831108 6.586584 8.664858 4.833638 5.645427 28 C 4.880870 8.714122 10.557240 3.511223 7.934495 29 C 4.216773 7.598261 9.692115 3.511351 6.936890 30 C 5.074217 8.609344 10.595611 2.591960 7.986443 31 C 6.468752 9.746003 11.737723 1.163423 9.305556 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970861 2.734714 4.159712 9.485844 2.161044 34 H 4.074946 3.303581 3.919788 11.141758 2.194438 35 H 2.799479 5.293835 7.179042 9.319726 2.834256 36 H 4.064366 5.510668 6.987082 11.066642 2.768445 37 H 3.256438 6.387340 7.988727 10.133164 3.502421 38 H 3.794124 1.917404 4.051975 9.748846 1.934172 39 H 5.280011 3.544847 4.959311 11.540097 2.710778 40 H 7.586874 6.078516 5.815613 15.075738 4.730490 41 H 7.581911 5.305512 5.861634 14.001729 4.714329 42 H 6.413329 3.228129 2.153288 12.907828 4.017077 43 H 3.359356 7.332407 8.683963 7.746091 5.836169 44 H 7.100653 2.103225 2.150503 11.919330 4.961067 45 H 4.111276 8.209260 9.820631 5.633535 7.105777 46 H 2.449959 5.903248 8.063196 5.652172 4.887352 47 H 5.847371 9.634415 11.394769 3.494535 8.903748 48 H 4.845004 7.779865 9.937626 3.494976 7.277134 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585561 7.055350 5.333671 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688184 8.337504 6.627284 4.732190 27 C 5.224456 5.883560 7.089623 5.357444 4.124226 28 C 7.366640 7.826861 9.445987 7.699121 5.980001 29 C 6.587399 7.148793 8.359945 6.632391 5.509918 30 C 7.549444 8.033856 9.461536 7.706467 6.310485 31 C 8.923873 9.358625 10.762265 9.011573 7.720851 32 H 1.094130 2.814618 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191542 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468849 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626685 43 H 4.947907 5.465533 7.199476 5.797003 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982591 45 H 6.362566 6.831448 8.593228 6.950181 4.863821 46 H 4.571833 5.323558 6.260955 4.575040 3.717458 47 H 8.306026 8.709641 10.421900 8.682951 6.876285 48 H 7.049859 7.605301 8.620269 6.948016 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308991 6.828973 4.544747 4.997709 22 C 6.662967 7.301159 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276798 9.178479 25 C 4.912885 4.341656 7.251657 5.585757 5.076143 26 C 9.126866 9.157735 2.511187 10.493890 10.524527 27 C 8.144104 7.609792 2.482893 9.442471 8.977616 28 C 10.326902 10.156531 3.780588 11.685774 11.535623 29 C 9.465702 8.779339 3.762906 10.747288 10.136992 30 C 10.484842 9.992759 4.273870 11.806901 11.365616 31 C 11.831711 11.212112 5.702387 13.139230 12.575100 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140080 4.492506 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169340 5.116344 35 H 4.550027 3.846061 4.098697 5.568039 4.993859 36 H 3.346540 3.010268 5.347816 4.128547 3.849189 37 H 4.527173 4.637219 4.296703 5.489206 5.580192 38 H 4.022758 2.899190 4.939516 5.077404 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803317 7.103957 4.406807 5.371751 43 H 7.581780 8.340969 2.220628 8.923811 9.593779 44 H 5.799101 4.891738 7.954048 6.368647 5.532804 45 H 9.238813 9.539194 2.745819 10.610359 10.881971 46 H 7.395863 6.665364 2.671191 8.646747 8.018294 47 H 11.250410 11.179506 4.655670 12.619090 12.558323 48 H 9.814861 8.872281 4.630204 11.040450 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078420 8.855042 0.000000 24 C 7.825988 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632858 7.949293 0.000000 26 C 8.828430 3.025232 11.105842 1.403814 9.022542 27 C 8.041534 3.778205 9.785977 1.403238 7.817325 28 C 9.876118 4.409237 12.213817 2.425990 9.857281 29 C 9.176596 4.960038 11.021583 2.426899 8.762270 30 C 10.039289 5.218966 12.181356 2.803782 9.743104 31 C 11.268887 6.623843 13.453283 4.232318 10.823866 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666652 3.871361 34 H 2.646680 4.615634 5.107841 6.067929 4.137771 35 H 6.411162 4.871911 5.726668 4.901806 6.528286 36 H 6.153649 5.781687 4.315398 6.398611 6.582581 37 H 7.009778 4.634389 5.932518 5.354981 7.593357 38 H 3.677002 5.670902 5.123913 5.636883 3.138650 39 H 4.687389 7.285911 3.372849 7.435451 4.275815 40 H 5.059323 8.515697 2.162760 9.990758 6.337129 41 H 5.779090 9.440019 2.145572 9.850988 5.538663 42 H 1.081144 6.945254 5.176480 8.215593 3.150730 43 H 7.614845 1.080596 9.826471 2.948716 8.471015 44 H 3.136871 8.480027 6.223239 8.510741 1.081498 45 H 8.942400 2.727346 11.341565 2.165877 9.362345 46 H 7.479823 4.044896 8.891445 2.147419 7.155903 47 H 10.703484 5.067725 13.198259 3.408812 10.743211 48 H 9.534938 5.902241 11.182544 3.410022 8.901745 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707903 5.028266 6.822343 6.262766 7.067300 34 H 7.066005 6.564260 8.294456 7.870149 8.655750 35 H 6.256885 4.668168 7.194352 5.858281 7.028502 36 H 7.707899 6.349615 8.765011 7.592271 8.719514 37 H 6.543157 5.512481 7.634146 6.767585 7.736784 38 H 6.934141 5.335437 7.797967 6.410939 7.574388 39 H 8.812268 7.056615 9.703356 8.133856 9.406222 40 H 11.149390 10.263990 12.389971 11.596245 12.600450 41 H 11.223376 9.518521 12.161477 10.600351 11.882888 42 H 9.150934 8.588352 10.278313 9.779072 10.570066 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581285 8.231330 10.303965 9.056032 10.066672 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387456 3.251307 0.000000 34 H 10.019252 2.606013 1.778809 0.000000 35 H 8.269352 3.059450 4.267536 4.749928 0.000000 36 H 9.998163 2.496627 4.717013 4.526613 1.776005 37 H 9.044194 2.473664 4.855102 4.877538 1.774104 38 H 8.744719 4.034321 2.601602 3.461029 3.493567 39 H 10.556954 4.320246 4.530261 4.581015 3.546732 40 H 13.959446 4.494253 6.149639 4.650773 6.436862 41 H 13.029527 5.807201 6.601973 6.115737 5.556079 42 H 11.845426 4.914981 3.579815 2.546502 6.846854 43 H 6.634572 5.142897 4.666870 5.398420 5.927468 44 H 11.051031 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863163 7.048880 6.739099 46 H 4.596371 5.574226 4.594937 6.094860 3.779737 47 H 2.676302 8.956377 7.684082 9.112670 8.223826 48 H 2.676193 8.049181 6.786199 8.418429 6.057741 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929345 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420085 7.187055 4.508347 5.357649 4.703178 43 H 6.815518 5.592632 6.667344 8.347188 9.355415 44 H 7.266685 8.339094 3.662639 4.659947 7.155293 45 H 8.033935 6.786124 7.429905 9.305722 11.177202 46 H 5.498520 4.863258 4.476280 6.057089 9.519899 47 H 9.759721 8.564829 8.809394 10.753050 13.285379 48 H 7.824567 7.156801 6.530004 8.121781 11.946762 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485547 7.610398 0.000000 44 H 5.806059 4.167960 9.290790 0.000000 45 H 11.653433 9.142865 2.248911 10.002702 0.000000 46 H 8.511174 8.086761 4.799164 7.546858 4.298550 47 H 13.206603 11.058695 4.699855 11.195301 2.451375 48 H 10.553490 10.223727 6.348142 9.081210 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802312897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2411 905. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2879 1263. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000194 -0.000003208 -0.000002003 2 9 0.000000272 -0.000002298 -0.000000817 3 9 -0.000000203 0.000001449 -0.000000265 4 8 -0.000000199 0.000001474 0.000000635 5 7 -0.000000096 -0.000001015 0.000003104 6 7 -0.000000022 -0.000000375 -0.000001016 7 7 -0.000000069 0.000000383 0.000003663 8 7 0.000000007 -0.000001232 0.000005252 9 7 -0.000000213 0.000002403 -0.000000022 10 6 -0.000000019 0.000000036 0.000000064 11 6 0.000000153 -0.000000395 -0.000001572 12 6 0.000000174 -0.000001399 0.000001282 13 6 -0.000000093 0.000000440 -0.000000009 14 6 -0.000000028 0.000001126 -0.000002852 15 6 0.000000428 -0.000000935 -0.000001936 16 6 0.000000147 -0.000000740 -0.000000454 17 6 -0.000000194 0.000002011 0.000000388 18 6 0.000000110 -0.000001087 -0.000001969 19 6 0.000000097 -0.000000457 -0.000000499 20 6 -0.000000288 0.000002384 0.000000218 21 6 0.000000062 -0.000001816 0.000003804 22 6 0.000000528 -0.000002814 -0.000001818 23 6 -0.000000112 0.000001122 -0.000000144 24 6 0.000000087 -0.000000456 -0.000001167 25 6 -0.000000291 0.000000375 0.000005161 26 6 0.000000064 -0.000001402 -0.000001302 27 6 -0.000000103 0.000001182 -0.000000595 28 6 0.000000147 -0.000000654 -0.000000957 29 6 -0.000000266 0.000001931 -0.000000391 30 6 -0.000000042 0.000001047 -0.000000639 31 6 -0.000000356 0.000001727 -0.000000147 32 1 0.000000236 -0.000001343 -0.000002162 33 1 0.000000111 -0.000001486 0.000001437 34 1 0.000000259 -0.000002480 0.000000865 35 1 -0.000000174 0.000002061 -0.000002434 36 1 -0.000000081 0.000001581 -0.000002926 37 1 0.000000050 0.000000730 -0.000004120 38 1 -0.000000246 0.000001549 0.000001797 39 1 -0.000000370 0.000002971 0.000000638 40 1 0.000000189 -0.000001425 -0.000000860 41 1 -0.000000443 0.000003605 0.000000508 42 1 0.000000259 -0.000003016 0.000003378 43 1 0.000000585 -0.000003845 -0.000001886 44 1 -0.000000328 0.000001186 0.000006080 45 1 0.000000381 -0.000002690 -0.000001551 46 1 -0.000000158 0.000001934 -0.000000626 47 1 0.000000217 -0.000001388 -0.000001032 48 1 -0.000000364 0.000003249 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001646 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 0.000000044 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 22 23 24 25 26 27 52 DE= -4.91D-11 DEPred=-2.59D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00232 0.00329 0.00355 0.00481 Eigenvalues --- 0.00536 0.00986 0.01210 0.01388 0.01494 Eigenvalues --- 0.01790 0.01818 0.01950 0.02046 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02168 0.02179 Eigenvalues --- 0.02186 0.02196 0.02202 0.02218 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02461 Eigenvalues --- 0.02505 0.02726 0.02960 0.03840 0.04221 Eigenvalues --- 0.04724 0.04901 0.05071 0.05499 0.05589 Eigenvalues --- 0.05604 0.05684 0.05821 0.05927 0.06678 Eigenvalues --- 0.06789 0.08020 0.08899 0.09295 0.12387 Eigenvalues --- 0.13257 0.14482 0.15098 0.15901 0.15971 Eigenvalues --- 0.15998 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16048 0.16090 0.16282 0.16347 0.17048 Eigenvalues --- 0.17900 0.18689 0.19840 0.20222 0.21893 Eigenvalues --- 0.22479 0.22751 0.23165 0.23678 0.23936 Eigenvalues --- 0.24195 0.24285 0.24765 0.24861 0.24989 Eigenvalues --- 0.25045 0.25596 0.25835 0.26281 0.26289 Eigenvalues --- 0.27532 0.28458 0.28932 0.29662 0.30709 Eigenvalues --- 0.31724 0.32831 0.33498 0.34366 0.34446 Eigenvalues --- 0.34494 0.34537 0.34672 0.34816 0.35117 Eigenvalues --- 0.35377 0.35401 0.35456 0.35490 0.35506 Eigenvalues --- 0.35592 0.35697 0.35828 0.35911 0.36309 Eigenvalues --- 0.37189 0.41064 0.41775 0.41963 0.42431 Eigenvalues --- 0.42715 0.43207 0.44104 0.45380 0.45730 Eigenvalues --- 0.46500 0.46783 0.47087 0.47520 0.47587 Eigenvalues --- 0.47759 0.48423 0.49929 0.50514 0.51969 Eigenvalues --- 0.52998 0.53692 0.55372 0.56575 0.60792 Eigenvalues --- 0.62494 0.64868 1.25668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.73244382D-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: 0.66900 0.33100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 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1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 -0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 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0.00000 2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 0.00000 0.00000 0.00715 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14078 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 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1.01948 D60 -3.11784 -0.00000 -0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 -0.00000 -0.00000 -0.00000 1.06204 D62 -1.02573 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92647 0.00000 -0.00000 -0.00001 -0.00001 1.92647 D64 -1.24647 -0.00000 -0.00000 -0.00001 -0.00001 -1.24648 D65 -2.17323 0.00000 -0.00000 -0.00001 -0.00001 -2.17324 D66 0.93701 -0.00000 -0.00000 -0.00001 -0.00001 0.93700 D67 -0.11120 -0.00000 -0.00000 -0.00001 -0.00001 -0.11121 D68 2.99904 -0.00000 -0.00000 -0.00001 -0.00001 2.99903 D69 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 -0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 -0.00000 -0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D86 3.13830 -0.00000 0.00000 -0.00000 -0.00000 3.13830 D87 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12376 0.00000 0.00000 0.00000 0.00001 -3.12376 D90 0.01811 0.00000 0.00000 0.00000 0.00000 0.01812 D91 0.01644 0.00000 0.00000 0.00000 0.00000 0.01644 D92 -3.12488 0.00000 0.00000 0.00000 0.00000 -3.12487 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 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-0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-2.985204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712724 2.562061 2 9 0 -3.569346 -1.145704 1.730543 3 9 0 -7.009918 -1.112722 -1.440167 4 8 0 -0.873814 0.292681 -1.257334 5 7 0 -2.132552 2.040588 0.733015 6 7 0 1.550751 -1.017045 0.228926 7 7 0 -1.825362 2.744009 -0.379316 8 7 0 -3.487080 3.761025 0.754704 9 7 0 8.663318 0.924566 -1.671490 10 6 0 -1.561680 -0.208908 -0.138296 11 6 0 -0.886405 -1.561308 0.255642 12 6 0 -1.439517 0.801502 1.027108 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805048 -2.512146 -0.941740 15 6 0 0.478816 -1.382254 0.865505 16 6 0 -3.969025 -0.908903 0.460816 17 6 0 -3.519361 -0.240511 -1.770140 18 6 0 2.652606 -0.967578 1.054379 19 6 0 -5.304029 -1.136675 0.169140 20 6 0 -4.850818 -0.454929 -2.114218 21 6 0 -3.124122 2.658678 1.393060 22 6 0 2.404562 -1.314505 2.360304 23 6 0 -5.722121 -0.899997 -1.132117 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667970 3.763304 -0.322880 26 6 0 5.112986 -0.515844 1.274670 27 6 0 4.036569 -0.219714 -0.866585 28 6 0 6.325379 -0.133926 0.724826 29 6 0 5.244001 0.163802 -1.428384 30 6 0 6.398409 0.209067 -0.633943 31 6 0 7.646693 0.603406 -1.205781 32 1 0 -1.526327 -2.011768 1.020303 33 1 0 -0.381740 1.026958 1.184764 34 1 0 -1.860918 0.400217 1.948564 35 1 0 -0.152378 -2.098515 -1.711908 36 1 0 -1.796674 -2.676635 -1.370933 37 1 0 -0.403209 -3.478146 -0.625102 38 1 0 -1.073600 1.247763 -1.313417 39 1 0 -2.815779 0.099168 -2.521705 40 1 0 -5.988856 -1.485955 0.932596 41 1 0 -5.210551 -0.283239 -3.122440 42 1 0 -3.537368 2.281094 2.318009 43 1 0 3.087671 -1.359732 3.196369 44 1 0 -2.682475 4.530204 -1.085306 45 1 0 5.078463 -0.778282 2.326741 46 1 0 3.139398 -0.256248 -1.473922 47 1 0 7.217712 -0.099743 1.340618 48 1 0 5.299187 0.428995 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074705 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337303 8.722390 3.130953 4.813517 7 N 5.929272 4.756349 6.548237 2.772250 1.351461 8 N 7.155218 5.003501 6.401660 4.786112 2.189776 9 N 9.352502 12.864599 15.806782 9.567010 11.116561 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916590 4.080393 6.380222 2.823363 5.029360 15 C 1.749877 4.146308 7.840275 3.023484 4.307278 16 C 5.229548 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659568 18 C 2.537944 6.261120 9.980391 4.400899 5.661279 19 C 6.536955 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845185 6.111469 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139854 5.872829 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642543 11.141732 5.201617 6.621352 25 C 7.071425 5.396980 6.623932 4.017142 2.090296 26 C 4.702049 8.717078 12.437500 6.550308 7.702373 27 C 4.977345 8.090271 11.097357 4.952484 6.762081 28 C 6.077177 9.997037 13.545309 7.479260 8.732993 29 C 6.294781 9.453503 12.320235 6.121563 7.912490 30 C 6.766916 10.333554 13.497421 7.299372 8.831779 31 C 8.191442 11.725226 14.758601 8.526327 10.072639 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347022 3.356146 2.059651 35 H 4.385579 4.943075 6.933361 2.538685 5.199126 36 H 4.784624 3.886550 5.443210 3.111496 5.176061 37 H 3.822162 4.584078 7.064572 3.852313 5.940668 38 H 5.207316 4.606856 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850859 40 H 6.938582 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453328 42 H 5.865806 3.476936 6.140072 4.881740 2.131563 43 H 2.446003 6.819848 11.113945 6.185410 6.699329 44 H 8.004507 6.397771 7.120063 4.610580 3.131596 45 H 4.432606 8.676120 12.666113 7.030090 7.904728 46 H 4.910273 7.487788 10.185445 4.056366 6.159503 47 H 6.775012 10.844662 14.532183 8.507417 9.611328 48 H 7.118726 9.942328 12.448691 6.294182 8.254956 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963199 2.254247 0.000000 9 N 7.613806 10.723455 12.710786 0.000000 10 C 3.236536 2.974448 4.501664 10.401251 0.000000 11 C 2.497332 4.452030 5.944729 10.054382 1.562104 12 C 3.589695 2.429041 3.609086 10.457765 1.547261 13 C 4.676621 3.424648 4.417045 11.843386 1.535092 14 C 3.025818 5.383728 7.030213 10.099181 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525703 4.317972 4.703921 12.941576 2.577641 17 C 5.505026 3.702889 4.731614 12.238660 2.548809 18 C 1.377644 5.990289 7.755337 6.865801 4.445027 19 C 6.856084 5.240385 5.256581 14.238096 3.867873 20 C 6.840057 4.732492 5.278709 13.591573 3.844895 21 C 6.059752 2.198949 1.324540 12.302128 3.606844 22 C 2.315221 6.470650 7.940429 7.774370 4.816266 23 C 7.400055 5.387970 5.502783 14.510713 4.332961 24 C 2.454967 6.712598 8.607652 5.395741 5.558475 25 C 6.399519 1.323683 1.353564 11.759050 4.127520 26 C 3.746238 7.842384 9.618894 4.833165 6.829484 27 C 2.831108 6.586601 8.664881 4.833637 5.645433 28 C 4.880870 8.714139 10.557267 3.511223 7.934501 29 C 4.216773 7.598283 9.692145 3.511351 6.936897 30 C 5.074217 8.609365 10.595642 2.591960 7.986450 31 C 6.468752 9.746027 11.737758 1.163423 9.305564 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970875 2.734713 4.159713 9.485870 2.161044 34 H 4.074957 3.303581 3.919787 11.141780 2.194438 35 H 2.799476 5.293837 7.179040 9.319718 2.834255 36 H 4.064362 5.510672 6.987079 11.066635 2.768446 37 H 3.256430 6.387342 7.988725 10.133148 3.502421 38 H 3.794127 1.917405 4.051975 9.748858 1.934172 39 H 5.280008 3.544848 4.959305 11.540095 2.710778 40 H 7.586877 6.078519 5.815610 15.075744 4.730490 41 H 7.581908 5.305513 5.861627 14.001724 4.714329 42 H 6.413341 3.228129 2.153288 12.907866 4.017074 43 H 3.359356 7.332401 8.683964 7.746090 5.836167 44 H 7.100661 2.103225 2.150503 11.919364 4.961067 45 H 4.111276 8.209268 9.820649 5.633535 7.105779 46 H 2.449960 5.903265 8.063217 5.652172 4.887358 47 H 5.847371 9.634432 11.394797 3.494535 8.903754 48 H 4.845005 7.779891 9.937658 3.494976 7.277142 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676288 4.458235 5.915309 4.280836 2.221034 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749408 4.804532 2.442796 4.687760 6.176056 21 C 4.910131 2.533954 3.634697 6.129178 5.439542 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178115 6.532587 24 C 4.943058 5.585574 7.055352 5.333666 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174472 6.688197 8.337506 6.627279 4.732189 27 C 5.224456 5.883576 7.089625 5.357438 4.124226 28 C 7.366640 7.826877 9.445991 7.699114 5.980001 29 C 6.587399 7.148812 8.359949 6.632384 5.509918 30 C 7.549444 8.033875 9.461540 7.706460 6.310485 31 C 8.923873 9.358646 10.762269 9.011565 7.720850 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654899 4.951985 40 H 5.147713 5.092924 3.427759 5.606966 6.468851 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944147 6.408329 5.626689 43 H 4.947907 5.465533 7.199477 5.797005 3.498508 44 H 6.490803 4.462114 5.036970 7.289721 6.982591 45 H 6.362565 6.831458 8.593231 6.950177 4.863820 46 H 4.571833 5.323575 6.260957 4.575034 3.717459 47 H 8.306025 8.709658 10.421904 8.682944 6.876284 48 H 7.049859 7.605321 8.620273 6.948008 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308985 6.828985 4.544742 4.997703 22 C 6.662970 7.301157 1.373800 8.015934 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810360 1.470278 9.276801 9.178478 25 C 4.912886 4.341654 7.251663 5.585757 5.076141 26 C 9.126871 9.157734 2.511187 10.493895 10.524526 27 C 8.144108 7.609791 2.482893 9.442473 8.977614 28 C 10.326908 10.156531 3.780587 11.685778 11.535622 29 C 9.465707 8.779338 3.762906 10.747290 10.136990 30 C 10.484847 9.992758 4.273869 11.806905 11.365615 31 C 11.831717 11.212112 5.702387 13.139235 12.575099 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633515 5.471903 5.749081 34 H 2.893320 4.121859 4.800243 4.169340 5.116343 35 H 4.550021 3.846055 4.098695 5.568032 4.993852 36 H 3.346533 3.010268 5.347814 4.128540 3.849187 37 H 4.527170 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803309 7.103972 4.406798 5.371742 43 H 7.581784 8.340967 2.220628 8.923816 9.593779 44 H 5.799102 4.891737 7.954052 6.368649 5.532804 45 H 9.238819 9.539194 2.745818 10.610364 10.881971 46 H 7.395866 6.665363 2.671191 8.646748 8.018291 47 H 11.250416 11.179507 4.655670 12.619096 12.558322 48 H 9.814865 8.872280 4.630204 11.040451 10.194945 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078414 8.855044 0.000000 24 C 7.826007 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632857 7.949307 0.000000 26 C 8.828452 3.025232 11.105843 1.403814 9.022558 27 C 8.041557 3.778205 9.785976 1.403238 7.817345 28 C 9.876145 4.409237 12.213818 2.425990 9.857303 29 C 9.176624 4.960037 11.021582 2.426899 8.762296 30 C 10.039319 5.218966 12.181356 2.803782 9.743130 31 C 11.268921 6.623843 13.453284 4.232318 10.823897 32 H 4.950249 4.211136 4.844959 5.688421 6.038125 33 H 3.197899 3.824634 6.131946 4.666669 3.871360 34 H 2.646680 4.615639 5.107841 6.067944 4.137770 35 H 6.411160 4.871912 5.726660 4.901802 6.528286 36 H 6.153645 5.781688 4.315392 6.398607 6.582582 37 H 7.009776 4.634389 5.932516 5.354972 7.593358 38 H 3.677002 5.670895 5.123913 5.636886 3.138650 39 H 4.687383 7.285907 3.372849 7.435448 4.275813 40 H 5.059319 8.515703 2.162760 9.990762 6.337130 41 H 5.779083 9.440018 2.145572 9.850984 5.538661 42 H 1.081144 6.945261 5.176471 8.215614 3.150730 43 H 7.614848 1.080596 9.826473 2.948716 8.471010 44 H 3.136871 8.480023 6.223240 8.510754 1.081498 45 H 8.942419 2.727345 11.341567 2.165877 9.362357 46 H 7.479844 4.044896 8.891443 2.147419 7.155922 47 H 10.703512 5.067724 13.198261 3.408812 10.743233 48 H 9.534968 5.902240 11.182542 3.410022 8.901774 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707919 5.028288 6.822363 6.262790 7.067323 34 H 7.066021 6.564277 8.294475 7.870168 8.655770 35 H 6.256881 4.668162 7.194346 5.858274 7.028496 36 H 7.707894 6.349610 8.765005 7.592265 8.719508 37 H 6.543147 5.512469 7.634134 6.767572 7.736771 38 H 6.934144 5.335445 7.797973 6.410949 7.574397 39 H 8.812265 7.056612 9.703353 8.133854 9.406220 40 H 11.149396 10.263993 12.389977 11.596249 12.600455 41 H 11.223373 9.518516 12.161473 10.600346 11.882884 42 H 9.150959 8.588376 10.278343 9.779102 10.570098 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581299 8.231349 10.303985 9.056058 10.066697 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387481 3.251305 0.000000 34 H 10.019274 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267540 4.749929 0.000000 36 H 9.998156 2.496627 4.717015 4.526611 1.776005 37 H 9.044179 2.473664 4.855104 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493568 39 H 10.556952 4.320249 4.530260 4.581015 3.546728 40 H 13.959451 4.494255 6.149639 4.650774 6.436855 41 H 13.029523 5.807205 6.601972 6.115736 5.556072 42 H 11.845462 4.914976 3.579817 2.546502 6.846851 43 H 6.634570 5.142897 4.666868 5.398423 5.927470 44 H 11.051062 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844817 5.863175 7.048893 6.739095 46 H 4.596370 5.574226 4.594958 6.094876 3.779731 47 H 2.676302 8.956375 7.684102 9.112688 8.223821 48 H 2.676193 8.049181 6.786225 8.418449 6.057733 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131452 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357642 4.703171 43 H 6.815519 5.592634 6.667336 8.347184 9.355422 44 H 7.266687 8.339095 3.662640 4.659946 7.155295 45 H 8.033931 6.786116 7.429905 9.305719 11.177208 46 H 5.498516 4.863248 4.476289 6.057086 9.519901 47 H 9.759715 8.564817 8.809400 10.753048 13.285386 48 H 7.824560 7.156787 6.530017 8.121779 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485546 7.610405 0.000000 44 H 5.806059 4.167960 9.290784 0.000000 45 H 11.653431 9.142888 2.248909 10.002712 0.000000 46 H 8.511168 8.086782 4.799164 7.546877 4.298550 47 H 13.206600 11.058726 4.699854 11.195321 2.451375 48 H 10.553485 10.223757 6.348142 9.081240 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799472195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3329 3008. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000630 -0.000003099 -0.000002170 2 9 0.000000321 -0.000002309 -0.000000750 3 9 -0.000000128 0.000001462 -0.000000235 4 8 -0.000000186 0.000001504 0.000000567 5 7 0.000000081 -0.000001002 0.000002842 6 7 0.000000159 -0.000000143 -0.000001580 7 7 -0.000000205 0.000000341 0.000003779 8 7 -0.000000116 -0.000001001 0.000005278 9 7 -0.000000295 0.000002392 0.000000028 10 6 -0.000000013 0.000000093 0.000000094 11 6 0.000000023 -0.000000335 -0.000001760 12 6 0.000000078 -0.000001338 0.000001341 13 6 -0.000000006 0.000000450 -0.000000029 14 6 -0.000000039 0.000001079 -0.000002867 15 6 -0.000000004 -0.000001179 -0.000001481 16 6 0.000000041 -0.000000774 -0.000000416 17 6 -0.000000268 0.000002001 0.000000289 18 6 0.000000205 -0.000001322 -0.000001094 19 6 0.000000055 -0.000000450 -0.000000542 20 6 -0.000000304 0.000002369 0.000000279 21 6 0.000000108 -0.000001904 0.000003845 22 6 0.000000339 -0.000002844 -0.000001835 23 6 -0.000000117 0.000001147 -0.000000196 24 6 0.000000102 -0.000000475 -0.000001100 25 6 -0.000000143 0.000000175 0.000005119 26 6 0.000000307 -0.000001379 -0.000001207 27 6 -0.000000110 0.000001240 -0.000000857 28 6 0.000000096 -0.000000654 -0.000000949 29 6 -0.000000154 0.000001968 -0.000000477 30 6 -0.000000110 0.000001013 -0.000000498 31 6 -0.000000174 0.000001778 -0.000000264 32 1 0.000000217 -0.000001342 -0.000002130 33 1 0.000000133 -0.000001508 0.000001434 34 1 0.000000267 -0.000002520 0.000000894 35 1 -0.000000147 0.000002087 -0.000002458 36 1 -0.000000089 0.000001593 -0.000002916 37 1 0.000000056 0.000000728 -0.000004096 38 1 -0.000000235 0.000001543 0.000001815 39 1 -0.000000371 0.000002953 0.000000639 40 1 0.000000197 -0.000001417 -0.000000856 41 1 -0.000000428 0.000003605 0.000000519 42 1 0.000000230 -0.000003027 0.000003454 43 1 0.000000424 -0.000003824 -0.000002096 44 1 -0.000000351 0.000001217 0.000006065 45 1 0.000000377 -0.000002667 -0.000001586 46 1 -0.000000240 0.000001908 -0.000000668 47 1 0.000000166 -0.000001376 -0.000001052 48 1 -0.000000382 0.000003245 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 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 0.000000034 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 22 23 24 25 26 27 28 53 DE= 1.91D-11 DEPred=-2.99D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00230 0.00326 0.00337 0.00482 Eigenvalues --- 0.00523 0.00983 0.01216 0.01392 0.01493 Eigenvalues --- 0.01789 0.01814 0.01950 0.02046 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02168 0.02179 Eigenvalues --- 0.02186 0.02195 0.02202 0.02220 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02460 Eigenvalues --- 0.02505 0.02769 0.02949 0.03853 0.04566 Eigenvalues --- 0.04735 0.04899 0.05079 0.05504 0.05591 Eigenvalues --- 0.05630 0.05684 0.05843 0.05928 0.06732 Eigenvalues --- 0.06817 0.08026 0.08906 0.09298 0.12371 Eigenvalues --- 0.13625 0.14479 0.15102 0.15902 0.15973 Eigenvalues --- 0.15998 0.16005 0.16006 0.16007 0.16011 Eigenvalues --- 0.16049 0.16092 0.16290 0.16344 0.17085 Eigenvalues --- 0.17902 0.18689 0.19792 0.20303 0.21902 Eigenvalues --- 0.22486 0.22743 0.23123 0.23634 0.23960 Eigenvalues --- 0.24201 0.24275 0.24766 0.24873 0.24992 Eigenvalues --- 0.25045 0.25631 0.25818 0.26261 0.26313 Eigenvalues --- 0.27540 0.28460 0.28966 0.29720 0.30700 Eigenvalues --- 0.31721 0.32809 0.33542 0.34370 0.34445 Eigenvalues --- 0.34494 0.34536 0.34663 0.34818 0.35095 Eigenvalues --- 0.35375 0.35401 0.35460 0.35489 0.35506 Eigenvalues --- 0.35591 0.35696 0.35838 0.35912 0.36292 Eigenvalues --- 0.37220 0.41078 0.41768 0.41876 0.42420 Eigenvalues --- 0.42706 0.43201 0.44073 0.45439 0.45718 Eigenvalues --- 0.46496 0.46776 0.47082 0.47522 0.47585 Eigenvalues --- 0.47757 0.48415 0.49900 0.50483 0.51964 Eigenvalues --- 0.52971 0.53675 0.55313 0.56576 0.60832 Eigenvalues --- 0.62425 0.64797 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.68716800D-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= 5.18677770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 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0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.147479D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712743 2.562052 2 9 0 -3.569341 -1.145701 1.730545 3 9 0 -7.009925 -1.112711 -1.440152 4 8 0 -0.873816 0.292675 -1.257342 5 7 0 -2.132542 2.040586 0.733012 6 7 0 1.550749 -1.017049 0.228922 7 7 0 -1.825357 2.744004 -0.379322 8 7 0 -3.487063 3.761029 0.754709 9 7 0 8.663314 0.924586 -1.671477 10 6 0 -1.561680 -0.208912 -0.138301 11 6 0 -0.886407 -1.561313 0.255635 12 6 0 -1.439510 0.801497 1.027103 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512149 -0.941749 15 6 0 0.478814 -1.382263 0.865498 16 6 0 -3.969024 -0.908900 0.460819 17 6 0 -3.519366 -0.240511 -1.770139 18 6 0 2.652604 -0.967585 1.054377 19 6 0 -5.304030 -1.136668 0.169148 20 6 0 -4.850825 -0.454926 -2.114212 21 6 0 -3.124105 2.658681 1.393064 22 6 0 2.404559 -1.314521 2.360300 23 6 0 -5.722126 -0.899990 -1.132107 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667961 3.763303 -0.322882 26 6 0 5.112978 -0.515824 1.274677 27 6 0 4.036571 -0.219730 -0.866588 28 6 0 6.325371 -0.133901 0.724836 29 6 0 5.244003 0.163791 -1.428384 30 6 0 6.398406 0.209077 -0.633936 31 6 0 7.646690 0.603422 -1.205771 32 1 0 -1.526330 -2.011773 1.020294 33 1 0 -0.381732 1.026951 1.184754 34 1 0 -1.860909 0.400214 1.948560 35 1 0 -0.152380 -2.098519 -1.711916 36 1 0 -1.796678 -2.676635 -1.370944 37 1 0 -0.403215 -3.478151 -0.625112 38 1 0 -1.073601 1.247758 -1.313424 39 1 0 -2.815786 0.099165 -2.521707 40 1 0 -5.988855 -1.485945 0.932607 41 1 0 -5.210562 -0.283236 -3.122432 42 1 0 -3.537346 2.281100 2.318016 43 1 0 3.087667 -1.359753 3.196364 44 1 0 -2.682468 4.530202 -1.085308 45 1 0 5.078451 -0.778248 2.326752 46 1 0 3.139404 -0.256280 -1.473930 47 1 0 7.217699 -0.099701 1.340634 48 1 0 5.299194 0.428972 -2.478891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074709 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337298 8.722391 3.130955 4.813510 7 N 5.929279 4.756346 6.548233 2.772249 1.351461 8 N 7.155220 5.003501 6.401665 4.786114 2.189777 9 N 9.352502 12.864591 15.806787 9.567010 11.116543 10 C 3.860816 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671457 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080397 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661271 19 C 6.536949 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958106 3.845186 6.111474 4.205524 1.341979 22 C 1.711924 6.009374 10.154638 5.139859 5.872826 23 C 7.497995 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642535 11.141733 5.201619 6.621340 25 C 7.071430 5.396978 6.623931 4.017142 2.090296 26 C 4.702049 8.717066 12.437498 6.550306 7.702350 27 C 4.977345 8.090268 11.097364 4.952490 6.762079 28 C 6.077177 9.997026 13.545308 7.479258 8.732969 29 C 6.294781 9.453499 12.320242 6.121567 7.912484 30 C 6.766916 10.333546 13.497424 7.299372 8.831763 31 C 8.191442 11.725218 14.758605 8.526327 10.072621 32 H 2.767058 2.329900 6.077164 3.305130 4.107510 33 H 3.269237 3.896044 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347021 3.356147 2.059651 35 H 4.385577 4.943079 6.933369 2.538684 5.199126 36 H 4.784622 3.886557 5.443216 3.111492 5.176061 37 H 3.822158 4.584081 7.064574 3.852312 5.940667 38 H 5.207322 4.606856 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325363 3.850861 40 H 6.938575 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453329 42 H 5.865804 3.476940 6.140081 4.881742 2.131563 43 H 2.446002 6.819839 11.113941 6.185416 6.699328 44 H 8.004513 6.397769 7.120061 4.610580 3.131596 45 H 4.432606 8.676105 12.666107 7.030085 7.904699 46 H 4.910273 7.487790 10.185455 4.056378 6.159513 47 H 6.775012 10.844648 14.532180 8.507412 9.611298 48 H 7.118726 9.942327 12.448702 6.294189 8.254957 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963192 2.254247 0.000000 9 N 7.613806 10.723440 12.710761 0.000000 10 C 3.236534 2.974446 4.501666 10.401247 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589687 2.429041 3.609086 10.457750 1.547261 13 C 4.676620 3.424645 4.417048 11.843385 1.535092 14 C 3.025821 5.383725 7.030215 10.099188 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525701 4.317968 4.703923 12.941573 2.577641 17 C 5.505028 3.702887 4.731619 12.238664 2.548810 18 C 1.377645 5.990286 7.755327 6.865801 4.445026 19 C 6.856083 5.240381 5.256584 14.238095 3.867873 20 C 6.840060 4.732489 5.278715 13.591579 3.844895 21 C 6.059743 2.198949 1.324540 12.302103 3.606846 22 C 2.315221 6.470652 7.940424 7.774371 4.816267 23 C 7.400056 5.387967 5.502788 14.510716 4.332961 24 C 2.454967 6.712591 8.607637 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759031 4.127519 26 C 3.746239 7.842365 9.618865 4.833165 6.829478 27 C 2.831108 6.586604 8.664879 4.833638 5.645435 28 C 4.880870 8.714119 10.557236 3.511223 7.934494 29 C 4.216773 7.598282 9.692138 3.511351 6.936897 30 C 5.074217 8.609353 10.595621 2.591960 7.986447 31 C 6.468753 9.746014 11.737735 1.163423 9.305560 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970864 2.734714 4.159712 9.485852 2.161044 34 H 4.074948 3.303581 3.919788 11.141763 2.194438 35 H 2.799479 5.293835 7.179043 9.319724 2.834256 36 H 4.064365 5.510668 6.987082 11.066641 2.768445 37 H 3.256436 6.387340 7.988726 10.133160 3.502421 38 H 3.794127 1.917404 4.051976 9.748854 1.934172 39 H 5.280012 3.544847 4.959311 11.540102 2.710778 40 H 7.586875 6.078515 5.815612 15.075741 4.730490 41 H 7.581912 5.305511 5.861633 14.001733 4.714329 42 H 6.413331 3.228129 2.153288 12.907838 4.017077 43 H 3.359356 7.332405 8.683960 7.746091 5.836168 44 H 7.100656 2.103225 2.150503 11.919346 4.961067 45 H 4.111277 8.209243 9.820611 5.633535 7.105770 46 H 2.449959 5.903281 8.063230 5.652172 4.887365 47 H 5.847371 9.634406 11.394757 3.494535 8.903745 48 H 4.845004 7.779897 9.937660 3.494976 7.277145 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458227 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585563 7.055351 5.333671 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688178 8.337502 6.627287 4.732190 27 C 5.224456 5.883573 7.089629 5.357439 4.124226 28 C 7.366641 7.826858 9.445986 7.699123 5.980001 29 C 6.587400 7.148806 8.359952 6.632385 5.509919 30 C 7.549444 8.033861 9.461539 7.706466 6.310485 31 C 8.923874 9.358631 10.762268 9.011572 7.720851 32 H 1.094130 2.814618 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768255 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191542 3.542467 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468848 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103433 2.873430 3.944153 6.408334 5.626685 43 H 4.947907 5.465531 7.199475 5.797004 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831435 8.593223 6.950188 4.863821 46 H 4.571833 5.323580 6.260965 4.575029 3.717459 47 H 8.306026 8.709634 10.421898 8.682955 6.876285 48 H 7.049860 7.605320 8.620279 6.948008 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826401 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782936 4.308991 6.828974 4.544746 4.997709 22 C 6.662965 7.301158 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810363 1.470278 9.276799 9.178481 25 C 4.912884 4.341655 7.251658 5.585756 5.076142 26 C 9.126864 9.157733 2.511187 10.493889 10.524526 27 C 8.144109 7.609798 2.482893 9.442476 8.977622 28 C 10.326901 10.156531 3.780588 11.685773 11.535623 29 C 9.465708 8.779345 3.762906 10.747293 10.136998 30 C 10.484844 9.992762 4.273870 11.806903 11.365620 31 C 11.831713 11.212116 5.702387 13.139233 12.575104 32 H 2.737899 3.859544 4.307549 3.970047 4.827128 33 H 4.140080 4.492506 3.633506 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169340 5.116344 35 H 4.550027 3.846061 4.098698 5.568039 4.993859 36 H 3.346540 3.010268 5.347816 4.128547 3.849189 37 H 4.527172 4.637219 4.296703 5.489205 5.580192 38 H 4.022758 2.899190 4.939517 5.077404 4.219931 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803317 7.103958 4.406806 5.371751 43 H 7.581778 8.340968 2.220628 8.923810 9.593778 44 H 5.799100 4.891737 7.954049 6.368646 5.532803 45 H 9.238808 9.539190 2.745819 10.610355 10.881968 46 H 7.395871 6.665374 2.671191 8.646755 8.018303 47 H 11.250407 11.179504 4.655670 12.619088 12.558321 48 H 9.814869 8.872290 4.630204 11.040457 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825991 2.538496 9.812600 0.000000 25 C 2.091106 7.662520 5.632856 7.949297 0.000000 26 C 8.828422 3.025232 11.105840 1.403814 9.022535 27 C 8.041552 3.778205 9.785981 1.403238 7.817347 28 C 9.876114 4.409237 12.213817 2.425990 9.857278 29 C 9.176616 4.960038 11.021588 2.426899 8.762294 30 C 10.039297 5.218966 12.181359 2.803782 9.743114 31 C 11.268897 6.623843 13.453286 4.232318 10.823879 32 H 4.950251 4.211136 4.844956 5.688422 6.038124 33 H 3.197897 3.824632 6.131946 4.666655 3.871361 34 H 2.646680 4.615632 5.107841 6.067931 4.137771 35 H 6.411163 4.871912 5.726668 4.901806 6.528286 36 H 6.153649 5.781688 4.315398 6.398611 6.582581 37 H 7.009778 4.634390 5.932518 5.354979 7.593357 38 H 3.677003 5.670900 5.123913 5.636886 3.138650 39 H 4.687389 7.285911 3.372849 7.435453 4.275815 40 H 5.059322 8.515696 2.162760 9.990758 6.337128 41 H 5.779090 9.440019 2.145572 9.850990 5.538662 42 H 1.081144 6.945250 5.176480 8.215595 3.150730 43 H 7.614842 1.080596 9.826470 2.948716 8.471012 44 H 3.136871 8.480025 6.223238 8.510746 1.081498 45 H 8.942381 2.727346 11.341561 2.165877 9.362326 46 H 7.479853 4.044896 8.891452 2.147419 7.155938 47 H 10.703473 5.067724 13.198257 3.408812 10.743201 48 H 9.534967 5.902241 11.182551 3.410022 8.901780 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707896 5.028282 6.822340 6.262781 7.067306 34 H 7.065999 6.564271 8.294453 7.870160 8.655755 35 H 6.256889 4.668162 7.194355 5.858275 7.028502 36 H 7.707902 6.349610 8.765013 7.592266 8.719513 37 H 6.543162 5.512470 7.634150 6.767575 7.736781 38 H 6.934137 5.335452 7.797966 6.410953 7.574394 39 H 8.812267 7.056622 9.703356 8.133863 9.406226 40 H 11.149388 10.263994 12.389970 11.596250 12.600452 41 H 11.223375 9.518526 12.161477 10.600357 11.882892 42 H 9.150926 8.588368 10.278309 9.779090 10.570073 43 H 2.916673 4.325235 4.253692 5.325342 5.300322 44 H 9.581278 8.231353 10.303962 9.056058 10.066684 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387463 3.251307 0.000000 34 H 10.019258 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749929 0.000000 36 H 9.998162 2.496627 4.717013 4.526613 1.776005 37 H 9.044190 2.473664 4.855102 4.877537 1.774104 38 H 8.744726 4.034321 2.601602 3.461029 3.493567 39 H 10.556958 4.320246 4.530261 4.581016 3.546732 40 H 13.959448 4.494253 6.149639 4.650774 6.436862 41 H 13.029531 5.807201 6.601973 6.115737 5.556079 42 H 11.845435 4.914980 3.579815 2.546502 6.846854 43 H 6.634571 5.142896 4.666868 5.398417 5.927470 44 H 11.051046 6.969049 4.766481 5.190001 7.122775 45 H 4.580783 6.844820 5.863148 7.048867 6.739106 46 H 4.596370 5.574225 4.594962 6.094879 3.779725 47 H 2.676302 8.956377 7.684074 9.112662 8.223831 48 H 2.676193 8.049181 6.786220 8.418445 6.057732 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929345 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420084 7.187054 4.508347 5.357650 4.703178 43 H 6.815519 5.592634 6.667342 8.347187 9.355414 44 H 7.266684 8.339094 3.662639 4.659947 7.155291 45 H 8.033942 6.786136 7.429894 9.305718 11.177197 46 H 5.498511 4.863239 4.476305 6.057101 9.519906 47 H 9.759725 8.564836 8.809389 10.753049 13.285377 48 H 7.824560 7.156785 6.530025 8.121792 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485546 7.610394 0.000000 44 H 5.806058 4.167960 9.290788 0.000000 45 H 11.653430 9.142847 2.248910 10.002683 0.000000 46 H 8.511182 8.086788 4.799164 7.546895 4.298551 47 H 13.206601 11.058684 4.699855 11.195290 2.451375 48 H 10.553499 10.223753 6.348143 9.081249 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801244375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2013 1647. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2419 761. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000380 -0.000003146 -0.000002058 2 9 0.000000273 -0.000002309 -0.000000760 3 9 -0.000000161 0.000001462 -0.000000253 4 8 -0.000000208 0.000001473 0.000000640 5 7 -0.000000006 -0.000000982 0.000002948 6 7 0.000000064 -0.000000300 -0.000001332 7 7 -0.000000174 0.000000383 0.000003783 8 7 -0.000000039 -0.000001163 0.000005239 9 7 -0.000000343 0.000002363 0.000000037 10 6 -0.000000002 0.000000101 0.000000075 11 6 0.000000151 -0.000000431 -0.000001684 12 6 0.000000131 -0.000001319 0.000001279 13 6 -0.000000058 0.000000421 -0.000000018 14 6 -0.000000032 0.000001104 -0.000002861 15 6 0.000000216 -0.000001012 -0.000001667 16 6 0.000000116 -0.000000742 -0.000000482 17 6 -0.000000238 0.000002021 0.000000336 18 6 0.000000210 -0.000001146 -0.000001513 19 6 0.000000067 -0.000000452 -0.000000521 20 6 -0.000000273 0.000002374 0.000000250 21 6 0.000000083 -0.000001883 0.000003842 22 6 0.000000374 -0.000002844 -0.000001885 23 6 -0.000000141 0.000001113 -0.000000165 24 6 0.000000103 -0.000000460 -0.000001170 25 6 -0.000000173 0.000000292 0.000005102 26 6 0.000000139 -0.000001383 -0.000001285 27 6 -0.000000139 0.000001188 -0.000000665 28 6 0.000000079 -0.000000691 -0.000000886 29 6 -0.000000318 0.000001941 -0.000000449 30 6 -0.000000173 0.000000987 -0.000000506 31 6 0.000000043 0.000001856 -0.000000333 32 1 0.000000246 -0.000001355 -0.000002133 33 1 0.000000130 -0.000001500 0.000001435 34 1 0.000000255 -0.000002489 0.000000864 35 1 -0.000000165 0.000002074 -0.000002436 36 1 -0.000000085 0.000001587 -0.000002923 37 1 0.000000054 0.000000723 -0.000004115 38 1 -0.000000250 0.000001543 0.000001803 39 1 -0.000000360 0.000002974 0.000000651 40 1 0.000000197 -0.000001424 -0.000000854 41 1 -0.000000440 0.000003602 0.000000515 42 1 0.000000228 -0.000003023 0.000003430 43 1 0.000000550 -0.000003839 -0.000001981 44 1 -0.000000345 0.000001204 0.000006083 45 1 0.000000350 -0.000002699 -0.000001569 46 1 -0.000000189 0.000001935 -0.000000641 47 1 0.000000233 -0.000001383 -0.000001042 48 1 -0.000000359 0.000003256 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 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 0.000000027 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 22 23 24 25 26 27 28 54 DE= -6.82D-12 DEPred=-2.15D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00231 0.00330 0.00339 0.00466 Eigenvalues --- 0.00524 0.00986 0.01209 0.01390 0.01493 Eigenvalues --- 0.01790 0.01815 0.01956 0.02047 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02168 0.02179 Eigenvalues --- 0.02186 0.02197 0.02203 0.02224 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02460 Eigenvalues --- 0.02505 0.02742 0.02946 0.03854 0.04492 Eigenvalues --- 0.04741 0.04898 0.05082 0.05512 0.05591 Eigenvalues --- 0.05632 0.05684 0.05847 0.05930 0.06734 Eigenvalues --- 0.06780 0.08020 0.08900 0.09302 0.12360 Eigenvalues --- 0.13492 0.14426 0.15091 0.15905 0.15972 Eigenvalues --- 0.15998 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16051 0.16092 0.16281 0.16346 0.17079 Eigenvalues --- 0.17887 0.18667 0.19767 0.20301 0.21899 Eigenvalues --- 0.22485 0.22740 0.23142 0.23640 0.23949 Eigenvalues --- 0.24202 0.24289 0.24770 0.24869 0.24989 Eigenvalues --- 0.25046 0.25636 0.25819 0.26267 0.26324 Eigenvalues --- 0.27541 0.28468 0.28959 0.29712 0.30660 Eigenvalues --- 0.31733 0.32832 0.33577 0.34357 0.34445 Eigenvalues --- 0.34494 0.34536 0.34667 0.34822 0.35099 Eigenvalues --- 0.35375 0.35401 0.35458 0.35490 0.35507 Eigenvalues --- 0.35591 0.35692 0.35835 0.35913 0.36310 Eigenvalues --- 0.37220 0.41112 0.41777 0.41947 0.42420 Eigenvalues --- 0.42713 0.43193 0.44047 0.45453 0.45730 Eigenvalues --- 0.46502 0.46766 0.47129 0.47522 0.47588 Eigenvalues --- 0.47758 0.48424 0.49957 0.50659 0.51955 Eigenvalues --- 0.52976 0.53667 0.55362 0.56577 0.60829 Eigenvalues --- 0.62423 0.64893 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.17780233D-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= 5.91595549D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004830 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 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-0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 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=-9.814314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712733 2.562068 2 9 0 -3.569346 -1.145689 1.730552 3 9 0 -7.009920 -1.112726 -1.440157 4 8 0 -0.873813 0.292664 -1.257340 5 7 0 -2.132542 2.040592 0.732995 6 7 0 1.550748 -1.017047 0.228935 7 7 0 -1.825349 2.744003 -0.379341 8 7 0 -3.487064 3.761035 0.754670 9 7 0 8.663302 0.924603 -1.671486 10 6 0 -1.561679 -0.208913 -0.138297 11 6 0 -0.886407 -1.561312 0.255651 12 6 0 -1.439512 0.801505 1.027099 13 6 0 -3.038333 -0.457162 -0.476490 14 6 0 -0.805051 -2.512159 -0.941724 15 6 0 0.478814 -1.382257 0.865513 16 6 0 -3.969025 -0.908898 0.460822 17 6 0 -3.519361 -0.240525 -1.770140 18 6 0 2.652605 -0.967584 1.054386 19 6 0 -5.304029 -1.136669 0.169149 20 6 0 -4.850819 -0.454944 -2.114215 21 6 0 -3.124110 2.658692 1.393035 22 6 0 2.404562 -1.314514 2.360310 23 6 0 -5.722122 -0.900001 -1.132109 24 6 0 3.949580 -0.565402 0.490627 25 6 0 -2.667953 3.763302 -0.322914 26 6 0 5.112999 -0.515913 1.274656 27 6 0 4.036547 -0.219641 -0.866562 28 6 0 6.325388 -0.133985 0.724812 29 6 0 5.243976 0.163886 -1.428361 30 6 0 6.398399 0.209085 -0.633938 31 6 0 7.646680 0.603434 -1.205776 32 1 0 -1.526331 -2.011765 1.020315 33 1 0 -0.381734 1.026959 1.184752 34 1 0 -1.860915 0.400230 1.948557 35 1 0 -0.152379 -2.098535 -1.711894 36 1 0 -1.796677 -2.676648 -1.370918 37 1 0 -0.403216 -3.478158 -0.625078 38 1 0 -1.073595 1.247747 -1.313430 39 1 0 -2.815779 0.099146 -2.521708 40 1 0 -5.988857 -1.485941 0.932608 41 1 0 -5.210553 -0.283261 -3.122438 42 1 0 -3.537357 2.281117 2.317987 43 1 0 3.087671 -1.359739 3.196375 44 1 0 -2.682455 4.530195 -1.085346 45 1 0 5.078491 -0.778416 2.326712 46 1 0 3.139364 -0.256125 -1.473884 47 1 0 7.217734 -0.099856 1.340589 48 1 0 5.299148 0.429137 -2.478852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436873 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610025 4.273436 6.297647 0.000000 5 N 5.074719 3.634820 6.201195 2.932761 0.000000 6 N 2.562362 5.337300 8.722389 3.130951 4.813508 7 N 5.929285 4.756351 6.548241 2.772249 1.351461 8 N 7.155233 5.003504 6.401665 4.786111 2.189777 9 N 9.352503 12.864589 15.806774 9.566996 11.116528 10 C 3.860821 2.898426 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369804 2.393017 3.841149 12 C 3.671467 2.970287 6.386007 2.407820 1.449870 13 C 5.017460 2.372146 4.139073 2.420147 2.919262 14 C 3.916585 4.080395 6.380223 2.823362 5.029360 15 C 1.749877 4.146306 7.840274 3.023486 4.307277 16 C 5.229551 1.352045 3.591979 3.738472 3.485145 17 C 6.259298 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261118 9.980391 4.400901 5.661276 19 C 6.536956 2.333921 2.345315 4.868746 4.524516 20 C 7.405386 4.111147 2.355579 4.136390 4.660830 21 C 5.958120 3.845187 6.111472 4.205522 1.341979 22 C 1.711924 6.009382 10.154642 5.139860 5.872836 23 C 7.498001 3.590214 1.341107 4.994421 5.001079 24 C 3.979020 7.642539 11.141730 5.201614 6.621341 25 C 7.071439 5.396983 6.623938 4.017140 2.090296 26 C 4.702050 8.717085 12.437506 6.550322 7.702400 27 C 4.977344 8.090252 11.097344 4.952454 6.762019 28 C 6.077178 9.997041 13.545312 7.479268 8.733008 29 C 6.294781 9.453484 12.320221 6.121534 7.912427 30 C 6.766916 10.333546 13.497415 7.299362 8.831754 31 C 8.191442 11.725217 14.758593 8.526315 10.072609 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269245 3.896045 7.443202 2.597142 2.072888 34 H 3.415792 2.314331 6.347021 3.356147 2.059651 35 H 4.385573 4.943077 6.933364 2.538685 5.199125 36 H 4.784620 3.886554 5.443211 3.111494 5.176061 37 H 3.822151 4.584079 7.064571 3.852313 5.940668 38 H 5.207325 4.606857 6.389667 0.977365 2.436766 39 H 6.469604 4.494351 4.497689 2.325361 3.850859 40 H 6.938583 2.570314 2.609957 5.841488 5.229478 41 H 8.361067 5.195079 2.599193 4.755795 5.453330 42 H 5.865821 3.476939 6.140074 4.881740 2.131563 43 H 2.446003 6.819849 11.113946 6.185416 6.699337 44 H 8.004521 6.397774 7.120070 4.610579 3.131596 45 H 4.432608 8.676138 12.666126 7.030118 7.904792 46 H 4.910271 7.487758 10.185424 4.056310 6.159401 47 H 6.775014 10.844673 14.532191 8.507434 9.611365 48 H 7.118725 9.942301 12.448670 6.294137 8.254863 6 7 8 9 10 6 N 0.000000 7 N 5.090533 0.000000 8 N 6.963190 2.254247 0.000000 9 N 7.613804 10.723416 12.710742 0.000000 10 C 3.236532 2.974448 4.501664 10.401238 0.000000 11 C 2.497332 4.452029 5.944729 10.054381 1.562104 12 C 3.589687 2.429041 3.609086 10.457741 1.547261 13 C 4.676618 3.424650 4.417047 11.843375 1.535092 14 C 3.025821 5.383727 7.030213 10.099188 2.554001 15 C 1.299097 4.887213 6.495685 8.873771 2.558903 16 C 5.525700 4.317974 4.703924 12.941566 2.577642 17 C 5.505025 3.702892 4.731616 12.238649 2.548809 18 C 1.377644 5.990285 7.755333 6.865801 4.445027 19 C 6.856082 5.240389 5.256586 14.238087 3.867873 20 C 6.840056 4.732495 5.278712 13.591564 3.844895 21 C 6.059743 2.198949 1.324540 12.302090 3.606845 22 C 2.315221 6.470657 7.940437 7.774371 4.816270 23 C 7.400053 5.387974 5.502788 14.510704 4.332961 24 C 2.454966 6.712586 8.607639 5.395741 5.558472 25 C 6.399509 1.323683 1.353564 11.759005 4.127520 26 C 3.746238 7.842412 9.618926 4.833166 6.829495 27 C 2.831107 6.586531 8.664808 4.833638 5.645407 28 C 4.880869 8.714154 10.557286 3.511224 7.934507 29 C 4.216771 7.598211 9.692067 3.511351 6.936871 30 C 5.074216 8.609336 10.595610 2.591960 7.986440 31 C 6.468751 9.745993 11.737719 1.163423 9.305552 32 H 3.329289 4.966465 6.102479 10.940597 2.143339 33 H 2.970864 2.734712 4.159713 9.485844 2.161044 34 H 4.074950 3.303581 3.919788 11.141760 2.194438 35 H 2.799478 5.293836 7.179040 9.319722 2.834255 36 H 4.064365 5.510671 6.987080 11.066639 2.768446 37 H 3.256437 6.387342 7.988725 10.133164 3.502421 38 H 3.794121 1.917404 4.051973 9.748835 1.934172 39 H 5.280007 3.544849 4.959305 11.540084 2.710777 40 H 7.586874 6.078522 5.815615 15.075735 4.730491 41 H 7.581908 5.305517 5.861630 14.001715 4.714329 42 H 6.413333 3.228129 2.153287 12.907832 4.017075 43 H 3.359356 7.332408 8.683973 7.746092 5.836171 44 H 7.100650 2.103225 2.150503 11.919314 4.961067 45 H 4.111275 8.209334 9.820726 5.633536 7.105804 46 H 2.449958 5.903149 8.063099 5.652172 4.887313 47 H 5.847370 9.634471 11.394844 3.494536 8.903768 48 H 4.845003 7.779782 9.937541 3.494976 7.277105 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676288 4.458233 5.915309 4.280836 2.221034 19 C 4.438828 4.407618 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586055 6.197386 4.758088 2.438752 23 C 5.074185 5.089013 2.797976 5.178116 6.532586 24 C 4.943058 5.585566 7.055349 5.333668 3.585249 25 C 5.644480 3.479057 4.239467 6.575312 6.147461 26 C 6.174472 6.688218 8.337516 6.627266 4.732189 27 C 5.224454 5.883529 7.089605 5.357459 4.124224 28 C 7.366639 7.826889 9.445996 7.699105 5.980001 29 C 6.587397 7.148766 8.359928 6.632402 5.509917 30 C 7.549442 8.033856 9.461532 7.706465 6.310484 31 C 8.923871 9.358624 10.762260 9.011571 7.720850 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134418 35 H 2.167635 4.191542 3.542465 1.090975 2.748543 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410622 2.732650 3.787766 3.751625 39 H 3.767402 3.870587 2.131180 3.654899 4.951986 40 H 5.147712 5.092924 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103433 2.873430 3.944148 6.408331 5.626688 43 H 4.947907 5.465540 7.199479 5.797001 3.498508 44 H 6.490803 4.462114 5.036972 7.289720 6.982590 45 H 6.362564 6.831508 8.593251 6.950151 4.863821 46 H 4.571831 5.323495 6.260922 4.575073 3.717456 47 H 8.306024 8.709686 10.421916 8.682928 6.876284 48 H 7.049858 7.605254 8.620242 6.948038 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783694 8.007513 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782935 4.308986 6.828982 4.544745 4.997705 22 C 6.662971 7.301160 1.373800 8.015934 8.567426 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810358 1.470278 9.276798 9.178476 25 C 4.912889 4.341657 7.251660 5.585762 5.076146 26 C 9.126878 9.157743 2.511187 10.493901 10.524534 27 C 8.144090 7.609773 2.482893 9.442458 8.977598 28 C 10.326912 10.156536 3.780587 11.685782 11.535627 29 C 9.465689 8.779319 3.762906 10.747274 10.136973 30 C 10.484840 9.992751 4.273869 11.806898 11.365608 31 C 11.831708 11.212103 5.702387 13.139226 12.575091 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492506 3.633512 5.471904 5.749081 34 H 2.893320 4.121859 4.800241 4.169340 5.116343 35 H 4.550024 3.846058 4.098694 5.568035 4.993855 36 H 3.346536 3.010268 5.347813 4.128542 3.849187 37 H 4.527170 4.637218 4.296699 5.489203 5.580190 38 H 4.022760 2.899191 4.939515 5.077406 4.219932 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803310 7.103969 4.406801 5.371743 43 H 7.581785 8.340970 2.220627 8.923817 9.593781 44 H 5.799106 4.891740 7.954049 6.368654 5.532809 45 H 9.238837 9.539213 2.745819 10.610379 10.881987 46 H 7.395836 6.665330 2.671190 8.646722 8.018265 47 H 11.250427 11.179518 4.655670 12.619105 12.558332 48 H 9.814838 8.872251 4.630204 11.040427 10.194920 21 22 23 24 25 21 C 0.000000 22 C 6.876642 0.000000 23 C 5.078417 8.855045 0.000000 24 C 7.825996 2.538497 9.812597 0.000000 25 C 2.091106 7.662527 5.632862 7.949294 0.000000 26 C 8.828481 3.025234 11.105849 1.403814 9.022589 27 C 8.041492 3.778205 9.785961 1.403238 7.817270 28 C 9.876162 4.409238 12.213822 2.425990 9.857320 29 C 9.176557 4.960038 11.021567 2.426899 8.762216 30 C 10.039291 5.218967 12.181350 2.803782 9.743097 31 C 11.268888 6.623844 13.453276 4.232318 10.823857 32 H 4.950251 4.211136 4.844957 5.688421 6.038125 33 H 3.197899 3.824641 6.131947 4.666659 3.871360 34 H 2.646680 4.615645 5.107840 6.067936 4.137771 35 H 6.411160 4.871908 5.726663 4.901802 6.528285 36 H 6.153646 5.781685 4.315394 6.398608 6.582582 37 H 7.009777 4.634384 5.932516 5.354977 7.593357 38 H 3.677000 5.670902 5.123915 5.636880 3.138649 39 H 4.687383 7.285911 3.372849 7.435447 4.275814 40 H 5.059323 8.515703 2.162760 9.990759 6.337135 41 H 5.779085 9.440020 2.145572 9.850983 5.538665 42 H 1.081144 6.945269 5.176473 8.215604 3.150730 43 H 7.614857 1.080596 9.826474 2.948716 8.471019 44 H 3.136871 8.480031 6.223246 8.510740 1.081498 45 H 8.942489 2.727348 11.341582 2.165876 9.362431 46 H 7.479738 4.044895 8.891419 2.147419 7.155799 47 H 10.703554 5.067726 13.198271 3.408812 10.743279 48 H 9.534868 5.902240 11.182519 3.410022 8.901653 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789015 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810504 6.141468 8.078544 7.521072 8.394645 33 H 5.707944 5.028231 6.822377 6.262737 7.067302 34 H 7.066040 6.564236 8.294486 7.870128 8.655754 35 H 6.256867 4.668183 7.194335 5.858292 7.028499 36 H 7.707883 6.349627 8.764996 7.592281 8.719511 37 H 6.543127 5.512508 7.634121 6.767608 7.736782 38 H 6.934164 5.335398 7.797985 6.410902 7.574380 39 H 8.812275 7.056593 9.703359 8.133833 9.406212 40 H 11.149401 10.263978 12.389979 11.596234 12.600448 41 H 11.223381 9.518502 12.161478 10.600330 11.882878 42 H 9.150988 8.588316 10.278360 9.779039 10.570073 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581331 8.231270 10.304004 9.055972 10.066661 45 H 1.084859 3.405125 2.129819 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387457 3.251305 0.000000 34 H 10.019255 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267538 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526612 1.776006 37 H 9.044193 2.473664 4.855103 4.877538 1.774104 38 H 8.744709 4.034321 2.601602 3.461028 3.493568 39 H 10.556942 4.320248 4.530260 4.581014 3.546730 40 H 13.959443 4.494254 6.149640 4.650774 6.436858 41 H 13.029515 5.807203 6.601973 6.115736 5.556075 42 H 11.845431 4.914978 3.579817 2.546502 6.846851 43 H 6.634572 5.142897 4.666875 5.398430 5.927466 44 H 11.051018 6.969051 4.766480 5.190001 7.122774 45 H 4.580784 6.844815 5.863233 7.048940 6.739069 46 H 4.596371 5.574227 4.594865 6.094809 3.779775 47 H 2.676302 8.956374 7.684133 9.112714 8.223803 48 H 2.676193 8.049182 6.786148 8.418390 6.057764 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411312 0.000000 40 H 4.929339 6.131452 6.056198 4.951083 0.000000 41 H 4.522241 6.289249 4.767695 2.498410 4.300650 42 H 6.420079 7.187052 4.508345 5.357642 4.703174 43 H 6.815517 5.592628 6.667343 8.347187 9.355422 44 H 7.266687 8.339094 3.662638 4.659947 7.155300 45 H 8.033908 6.786072 7.429948 9.305739 11.177222 46 H 5.498548 4.863316 4.476204 6.057051 9.519877 47 H 9.759699 8.564791 8.809426 10.753060 13.285395 48 H 7.824587 7.156842 6.529946 8.121747 11.946742 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485548 7.610414 0.000000 44 H 5.806064 4.167960 9.290792 0.000000 45 H 11.653447 9.142957 2.248913 10.002788 0.000000 46 H 8.511144 8.086686 4.799162 7.546747 4.298550 47 H 13.206610 11.058767 4.699857 11.195368 2.451375 48 H 10.553461 10.223665 6.348142 9.081108 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741617 0.0622694 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802332387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2411 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3531. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3106 382. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000520 -0.000003051 -0.000002102 2 9 0.000000308 -0.000002290 -0.000000794 3 9 -0.000000197 0.000001453 -0.000000263 4 8 -0.000000171 0.000001502 0.000000598 5 7 0.000000002 -0.000000903 0.000002982 6 7 0.000000045 -0.000000213 -0.000001413 7 7 -0.000000207 0.000000368 0.000003672 8 7 -0.000000078 -0.000001112 0.000005304 9 7 -0.000000251 0.000002391 0.000000016 10 6 -0.000000060 -0.000000004 0.000000094 11 6 0.000000058 -0.000000304 -0.000001734 12 6 0.000000114 -0.000001443 0.000001324 13 6 -0.000000017 0.000000455 0.000000029 14 6 -0.000000034 0.000001143 -0.000002834 15 6 0.000000147 -0.000001211 -0.000001664 16 6 0.000000141 -0.000000765 -0.000000414 17 6 -0.000000241 0.000002009 0.000000326 18 6 0.000000295 -0.000001164 -0.000001346 19 6 0.000000001 -0.000000458 -0.000000577 20 6 -0.000000296 0.000002384 0.000000234 21 6 0.000000059 -0.000001905 0.000003854 22 6 0.000000353 -0.000002921 -0.000001888 23 6 -0.000000065 0.000001140 -0.000000112 24 6 0.000000039 -0.000000461 -0.000001140 25 6 -0.000000111 0.000000244 0.000005097 26 6 0.000000150 -0.000001396 -0.000001249 27 6 -0.000000064 0.000001207 -0.000000718 28 6 0.000000148 -0.000000603 -0.000001026 29 6 -0.000000151 0.000001923 -0.000000442 30 6 -0.000000093 0.000001023 -0.000000525 31 6 -0.000000295 0.000001757 -0.000000223 32 1 0.000000213 -0.000001349 -0.000002143 33 1 0.000000130 -0.000001492 0.000001436 34 1 0.000000264 -0.000002506 0.000000898 35 1 -0.000000162 0.000002065 -0.000002451 36 1 -0.000000095 0.000001584 -0.000002923 37 1 0.000000062 0.000000726 -0.000004107 38 1 -0.000000231 0.000001565 0.000001793 39 1 -0.000000386 0.000002958 0.000000619 40 1 0.000000207 -0.000001418 -0.000000851 41 1 -0.000000423 0.000003608 0.000000518 42 1 0.000000258 -0.000003023 0.000003418 43 1 0.000000474 -0.000003842 -0.000001993 44 1 -0.000000351 0.000001206 0.000006077 45 1 0.000000411 -0.000002642 -0.000001562 46 1 -0.000000216 0.000001899 -0.000000659 47 1 0.000000174 -0.000001366 -0.000001033 48 1 -0.000000377 0.000003232 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001644 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 0.000000034 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 22 23 24 25 26 27 28 55 DE= -4.09D-12 DEPred=-9.81D-12 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00228 0.00331 0.00346 0.00482 Eigenvalues --- 0.00525 0.00986 0.01219 0.01400 0.01494 Eigenvalues --- 0.01791 0.01820 0.01959 0.02047 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02168 0.02178 Eigenvalues --- 0.02186 0.02198 0.02202 0.02225 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02461 Eigenvalues --- 0.02506 0.02799 0.02953 0.03857 0.04704 Eigenvalues --- 0.04772 0.04910 0.05085 0.05518 0.05592 Eigenvalues --- 0.05654 0.05686 0.05861 0.05935 0.06756 Eigenvalues --- 0.06891 0.08041 0.08907 0.09302 0.12367 Eigenvalues --- 0.13884 0.14494 0.15135 0.15906 0.15974 Eigenvalues --- 0.15998 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16053 0.16095 0.16311 0.16343 0.17118 Eigenvalues --- 0.17903 0.18669 0.19915 0.20333 0.21904 Eigenvalues --- 0.22498 0.22739 0.23140 0.23646 0.23987 Eigenvalues --- 0.24204 0.24284 0.24780 0.24896 0.24992 Eigenvalues --- 0.25048 0.25713 0.25819 0.26259 0.26363 Eigenvalues --- 0.27540 0.28462 0.29007 0.29832 0.30646 Eigenvalues --- 0.31743 0.32841 0.33624 0.34370 0.34445 Eigenvalues --- 0.34494 0.34536 0.34677 0.34826 0.35104 Eigenvalues --- 0.35375 0.35401 0.35462 0.35489 0.35508 Eigenvalues --- 0.35591 0.35693 0.35844 0.35914 0.36319 Eigenvalues --- 0.37234 0.41137 0.41777 0.41982 0.42411 Eigenvalues --- 0.42712 0.43185 0.44140 0.45496 0.45728 Eigenvalues --- 0.46498 0.46766 0.47164 0.47525 0.47592 Eigenvalues --- 0.47764 0.48439 0.49967 0.50759 0.51946 Eigenvalues --- 0.52983 0.53680 0.55389 0.56592 0.60882 Eigenvalues --- 0.62372 0.64923 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.59920251D-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: 0.28674 0.71326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003746 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 3.30679 -0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 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-0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D86 3.13830 0.00000 -0.00001 -0.00000 -0.00001 3.13830 D87 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D88 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D89 -3.12370 -0.00000 -0.00006 0.00000 -0.00005 -3.12375 D90 0.01817 -0.00000 -0.00005 0.00000 -0.00005 0.01812 D91 0.01650 -0.00000 -0.00006 0.00000 -0.00006 0.01644 D92 -3.12481 -0.00000 -0.00006 0.00000 -0.00006 -3.12487 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 0.00000 3.13790 D101 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00154 -0.00000 -0.00001 -0.00000 -0.00001 0.00153 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14033 -0.00000 -0.00001 0.00000 -0.00001 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 3.14019 0.00000 0.00001 -0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.459830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712722 2.562062 2 9 0 -3.569346 -1.145704 1.730544 3 9 0 -7.009918 -1.112723 -1.440167 4 8 0 -0.873814 0.292681 -1.257334 5 7 0 -2.132552 2.040589 0.733014 6 7 0 1.550751 -1.017045 0.228927 7 7 0 -1.825361 2.744009 -0.379317 8 7 0 -3.487081 3.761025 0.754702 9 7 0 8.663317 0.924566 -1.671491 10 6 0 -1.561680 -0.208908 -0.138296 11 6 0 -0.886405 -1.561308 0.255643 12 6 0 -1.439517 0.801502 1.027108 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805047 -2.512146 -0.941739 15 6 0 0.478816 -1.382253 0.865505 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519361 -0.240511 -1.770140 18 6 0 2.652607 -0.967578 1.054380 19 6 0 -5.304029 -1.136675 0.169140 20 6 0 -4.850818 -0.454930 -2.114218 21 6 0 -3.124123 2.658679 1.393058 22 6 0 2.404561 -1.314504 2.360305 23 6 0 -5.722121 -0.899998 -1.132117 24 6 0 3.949583 -0.565401 0.490623 25 6 0 -2.667969 3.763304 -0.322882 26 6 0 5.112988 -0.515849 1.274669 27 6 0 4.036568 -0.219709 -0.866584 28 6 0 6.325380 -0.133931 0.724824 29 6 0 5.243999 0.163807 -1.428383 30 6 0 6.398409 0.209067 -0.633943 31 6 0 7.646693 0.603406 -1.205782 32 1 0 -1.526327 -2.011767 1.020303 33 1 0 -0.381740 1.026959 1.184764 34 1 0 -1.860919 0.400218 1.948564 35 1 0 -0.152378 -2.098515 -1.711908 36 1 0 -1.796673 -2.676635 -1.370933 37 1 0 -0.403208 -3.478145 -0.625101 38 1 0 -1.073600 1.247763 -1.313417 39 1 0 -2.815779 0.099167 -2.521705 40 1 0 -5.988855 -1.485955 0.932596 41 1 0 -5.210551 -0.283240 -3.122440 42 1 0 -3.537369 2.281095 2.318007 43 1 0 3.087670 -1.359731 3.196370 44 1 0 -2.682474 4.530204 -1.085308 45 1 0 5.078466 -0.778291 2.326739 46 1 0 3.139395 -0.256240 -1.473919 47 1 0 7.217714 -0.099752 1.340615 48 1 0 5.299185 0.429003 -2.478887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074705 3.634819 6.201193 2.932761 0.000000 6 N 2.562362 5.337303 8.722390 3.130954 4.813517 7 N 5.929272 4.756350 6.548238 2.772250 1.351461 8 N 7.155218 5.003502 6.401661 4.786112 2.189776 9 N 9.352503 12.864599 15.806782 9.567010 11.116561 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916590 4.080393 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747031 3.659568 18 C 2.537943 6.261120 9.980392 4.400900 5.661279 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845185 6.111469 4.205522 1.341979 22 C 1.711924 6.009381 10.154641 5.139855 5.872829 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642543 11.141732 5.201617 6.621352 25 C 7.071425 5.396981 6.623933 4.017141 2.090296 26 C 4.702049 8.717079 12.437501 6.550310 7.702377 27 C 4.977344 8.090269 11.097356 4.952482 6.762077 28 C 6.077177 9.997038 13.545309 7.479262 8.732996 29 C 6.294781 9.453502 12.320234 6.121561 7.912487 30 C 6.766916 10.333554 13.497420 7.299372 8.831779 31 C 8.191442 11.725226 14.758601 8.526327 10.072639 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269230 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347021 3.356147 2.059651 35 H 4.385579 4.943075 6.933361 2.538685 5.199126 36 H 4.784624 3.886550 5.443210 3.111496 5.176061 37 H 3.822162 4.584078 7.064572 3.852313 5.940668 38 H 5.207316 4.606857 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850859 40 H 6.938582 2.570314 2.609957 5.841488 5.229477 41 H 8.361065 5.195079 2.599193 4.755796 5.453328 42 H 5.865806 3.476936 6.140071 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185411 6.699329 44 H 8.004507 6.397772 7.120065 4.610580 3.131596 45 H 4.432606 8.676122 12.666114 7.030093 7.904734 46 H 4.910272 7.487786 10.185444 4.056362 6.159497 47 H 6.775012 10.844664 14.532185 8.507419 9.611333 48 H 7.118725 9.942326 12.448690 6.294179 8.254951 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963200 2.254247 0.000000 9 N 7.613806 10.723454 12.710786 0.000000 10 C 3.236537 2.974448 4.501664 10.401251 0.000000 11 C 2.497332 4.452030 5.944729 10.054382 1.562104 12 C 3.589695 2.429041 3.609086 10.457765 1.547261 13 C 4.676621 3.424649 4.417045 11.843386 1.535092 14 C 3.025818 5.383728 7.030213 10.099181 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525703 4.317973 4.703921 12.941576 2.577641 17 C 5.505026 3.702889 4.731613 12.238660 2.548809 18 C 1.377645 5.990289 7.755337 6.865801 4.445027 19 C 6.856084 5.240386 5.256582 14.238096 3.867873 20 C 6.840057 4.732493 5.278708 13.591573 3.844895 21 C 6.059752 2.198949 1.324540 12.302128 3.606844 22 C 2.315221 6.470650 7.940429 7.774371 4.816267 23 C 7.400055 5.387971 5.502784 14.510713 4.332961 24 C 2.454967 6.712598 8.607652 5.395741 5.558476 25 C 6.399519 1.323683 1.353564 11.759049 4.127520 26 C 3.746238 7.842387 9.618898 4.833166 6.829486 27 C 2.831108 6.586597 8.664877 4.833638 5.645432 28 C 4.880869 8.714141 10.557271 3.511224 7.934502 29 C 4.216773 7.598279 9.692141 3.511352 6.936895 30 C 5.074217 8.609364 10.595642 2.591960 7.986450 31 C 6.468752 9.746027 11.737759 1.163423 9.305564 32 H 3.329288 4.966465 6.102478 10.940597 2.143339 33 H 2.970875 2.734712 4.159713 9.485871 2.161044 34 H 4.074957 3.303581 3.919787 11.141781 2.194438 35 H 2.799476 5.293837 7.179040 9.319717 2.834255 36 H 4.064362 5.510672 6.987079 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133148 3.502421 38 H 3.794127 1.917405 4.051974 9.748858 1.934172 39 H 5.280009 3.544848 4.959304 11.540095 2.710778 40 H 7.586877 6.078520 5.815611 15.075744 4.730490 41 H 7.581909 5.305514 5.861626 14.001724 4.714329 42 H 6.413342 3.228129 2.153288 12.907866 4.017074 43 H 3.359356 7.332400 8.683964 7.746091 5.836167 44 H 7.100661 2.103225 2.150503 11.919363 4.961067 45 H 4.111276 8.209273 9.820656 5.633536 7.105782 46 H 2.449959 5.903258 8.063210 5.652172 4.887355 47 H 5.847371 9.634436 11.394803 3.494536 8.903756 48 H 4.845004 7.779885 9.937652 3.494976 7.277140 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458235 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749408 4.804532 2.442796 4.687760 6.176057 21 C 4.910131 2.533954 3.634696 6.129178 5.439542 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178115 6.532587 24 C 4.943059 5.585575 7.055353 5.333666 3.585249 25 C 5.644480 3.479057 4.239466 6.575313 6.147462 26 C 6.174472 6.688200 8.337508 6.627277 4.732190 27 C 5.224456 5.883574 7.089624 5.357439 4.124226 28 C 7.366640 7.826879 9.445992 7.699113 5.980001 29 C 6.587399 7.148810 8.359948 6.632384 5.509918 30 C 7.549444 8.033875 9.461540 7.706459 6.310485 31 C 8.923873 9.358646 10.762269 9.011565 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654899 4.951985 40 H 5.147713 5.092924 3.427759 5.606966 6.468851 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944146 6.408329 5.626689 43 H 4.947907 5.465533 7.199477 5.797005 3.498508 44 H 6.490803 4.462114 5.036971 7.289721 6.982591 45 H 6.362565 6.831463 8.593233 6.950175 4.863821 46 H 4.571832 5.323570 6.260955 4.575036 3.717458 47 H 8.306025 8.709661 10.421906 8.682943 6.876284 48 H 7.049859 7.605318 8.620271 6.948009 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782933 4.308984 6.828985 4.544742 4.997702 22 C 6.662970 7.301158 1.373800 8.015934 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810361 1.470278 9.276801 9.178478 25 C 4.912886 4.341655 7.251664 5.585758 5.076142 26 C 9.126872 9.157735 2.511187 10.493896 10.524528 27 C 8.144107 7.609790 2.482893 9.442473 8.977613 28 C 10.326909 10.156532 3.780587 11.685779 11.535623 29 C 9.465706 8.779337 3.762906 10.747289 10.136989 30 C 10.484847 9.992759 4.273870 11.806905 11.365615 31 C 11.831717 11.212112 5.702387 13.139235 12.575099 32 H 2.737902 3.859547 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749081 34 H 2.893320 4.121859 4.800244 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568032 4.993852 36 H 3.346534 3.010269 5.347814 4.128540 3.849187 37 H 4.527170 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803308 7.103972 4.406798 5.371741 43 H 7.581784 8.340968 2.220628 8.923816 9.593779 44 H 5.799103 4.891738 7.954052 6.368650 5.532805 45 H 9.238821 9.539196 2.745819 10.610366 10.881973 46 H 7.395864 6.665360 2.671191 8.646746 8.018289 47 H 11.250418 11.179508 4.655670 12.619097 12.558324 48 H 9.814864 8.872278 4.630204 11.040450 10.194944 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078414 8.855044 0.000000 24 C 7.826008 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632858 7.949307 0.000000 26 C 8.828456 3.025232 11.105844 1.403814 9.022561 27 C 8.041554 3.778205 9.785975 1.403238 7.817341 28 C 9.876149 4.409237 12.213819 2.425990 9.857305 29 C 9.176622 4.960038 11.021581 2.426899 8.762292 30 C 10.039319 5.218966 12.181356 2.803782 9.743129 31 C 11.268921 6.623844 13.453284 4.232318 10.823896 32 H 4.950249 4.211136 4.844959 5.688421 6.038125 33 H 3.197899 3.824634 6.131946 4.666670 3.871360 34 H 2.646680 4.615639 5.107841 6.067944 4.137770 35 H 6.411160 4.871912 5.726661 4.901802 6.528286 36 H 6.153645 5.781688 4.315393 6.398606 6.582582 37 H 7.009776 4.634389 5.932516 5.354971 7.593357 38 H 3.677001 5.670896 5.123914 5.636887 3.138650 39 H 4.687382 7.285908 3.372849 7.435449 4.275812 40 H 5.059319 8.515703 2.162760 9.990762 6.337132 41 H 5.779083 9.440018 2.145572 9.850985 5.538661 42 H 1.081144 6.945262 5.176471 8.215615 3.150730 43 H 7.614848 1.080596 9.826473 2.948716 8.471010 44 H 3.136871 8.480023 6.223242 8.510754 1.081498 45 H 8.942426 2.727346 11.341568 2.165877 9.362363 46 H 7.479837 4.044896 8.891441 2.147419 7.155914 47 H 10.703517 5.067725 13.198263 3.408812 10.743238 48 H 9.534963 5.902241 11.182541 3.410022 8.901768 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707922 5.028285 6.822366 6.262788 7.067323 34 H 7.066023 6.564275 8.294477 7.870167 8.655771 35 H 6.256879 4.668163 7.194345 5.858274 7.028495 36 H 7.707893 6.349610 8.765004 7.592265 8.719507 37 H 6.543145 5.512470 7.634132 6.767572 7.736770 38 H 6.934146 5.335442 7.797975 6.410947 7.574397 39 H 8.812266 7.056611 9.703354 8.133853 9.406220 40 H 11.149396 10.263992 12.389977 11.596248 12.600455 41 H 11.223374 9.518515 12.161474 10.600345 11.882884 42 H 9.150963 8.588373 10.278347 9.779099 10.570099 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581303 8.231345 10.303988 9.056053 10.066697 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387482 3.251305 0.000000 34 H 10.019275 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267540 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526611 1.776005 37 H 9.044178 2.473664 4.855104 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493568 39 H 10.556952 4.320249 4.530260 4.581014 3.546729 40 H 13.959451 4.494255 6.149639 4.650774 6.436855 41 H 13.029523 5.807205 6.601972 6.115736 5.556073 42 H 11.845462 4.914976 3.579817 2.546502 6.846850 43 H 6.634572 5.142897 4.666868 5.398423 5.927470 44 H 11.051061 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863180 7.048898 6.739093 46 H 4.596371 5.574225 4.594952 6.094872 3.779733 47 H 2.676302 8.956376 7.684105 9.112692 8.223819 48 H 2.676193 8.049180 6.786221 8.418446 6.057734 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411311 0.000000 40 H 4.929336 6.131452 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420077 7.187051 4.508345 5.357641 4.703171 43 H 6.815519 5.592634 6.667336 8.347184 9.355422 44 H 7.266688 8.339095 3.662640 4.659945 7.155296 45 H 8.033930 6.786112 7.429909 9.305721 11.177210 46 H 5.498517 4.863251 4.476283 6.057084 9.519899 47 H 9.759713 8.564814 8.809403 10.753050 13.285388 48 H 7.824561 7.156788 6.530013 8.121777 11.946763 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485546 7.610406 0.000000 44 H 5.806059 4.167960 9.290784 0.000000 45 H 11.653433 9.142895 2.248910 10.002718 0.000000 46 H 8.511167 8.086777 4.799164 7.546868 4.298550 47 H 13.206601 11.058732 4.699855 11.195326 2.451375 48 H 10.553483 10.223753 6.348142 9.081233 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799027360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1274 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000417 -0.000003162 -0.000002118 2 9 0.000000299 -0.000002293 -0.000000820 3 9 -0.000000191 0.000001450 -0.000000255 4 8 -0.000000199 0.000001553 0.000000590 5 7 0.000000212 -0.000000994 0.000002668 6 7 -0.000000006 -0.000000225 -0.000001309 7 7 -0.000000340 0.000000222 0.000004081 8 7 -0.000000190 -0.000000781 0.000005152 9 7 -0.000000177 0.000002430 -0.000000030 10 6 -0.000000045 0.000000092 0.000000137 11 6 0.000000084 -0.000000334 -0.000001629 12 6 0.000000030 -0.000001217 0.000001354 13 6 -0.000000095 0.000000414 -0.000000037 14 6 -0.000000026 0.000001095 -0.000002859 15 6 0.000000251 -0.000001096 -0.000001708 16 6 0.000000139 -0.000000748 -0.000000447 17 6 -0.000000202 0.000001994 0.000000389 18 6 0.000000154 -0.000001260 -0.000001503 19 6 0.000000105 -0.000000457 -0.000000480 20 6 -0.000000279 0.000002386 0.000000229 21 6 0.000000293 -0.000002141 0.000003835 22 6 0.000000415 -0.000002819 -0.000001825 23 6 -0.000000126 0.000001147 -0.000000188 24 6 0.000000092 -0.000000478 -0.000001115 25 6 -0.000000119 0.000000189 0.000005067 26 6 0.000000312 -0.000001379 -0.000001256 27 6 -0.000000102 0.000001250 -0.000000816 28 6 0.000000146 -0.000000623 -0.000001130 29 6 -0.000000051 0.000001984 -0.000000361 30 6 0.000000054 0.000001061 -0.000000550 31 6 -0.000000631 0.000001634 -0.000000052 32 1 0.000000225 -0.000001337 -0.000002162 33 1 0.000000081 -0.000001522 0.000001432 34 1 0.000000287 -0.000002507 0.000000864 35 1 -0.000000157 0.000002074 -0.000002452 36 1 -0.000000089 0.000001587 -0.000002923 37 1 0.000000052 0.000000728 -0.000004107 38 1 -0.000000208 0.000001504 0.000001787 39 1 -0.000000383 0.000002948 0.000000636 40 1 0.000000182 -0.000001420 -0.000000853 41 1 -0.000000440 0.000003603 0.000000505 42 1 0.000000187 -0.000003029 0.000003511 43 1 0.000000514 -0.000003830 -0.000001978 44 1 -0.000000364 0.000001223 0.000006077 45 1 0.000000373 -0.000002698 -0.000001560 46 1 -0.000000216 0.000001930 -0.000000638 47 1 0.000000139 -0.000001406 -0.000001053 48 1 -0.000000405 0.000003260 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000055 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 22 23 24 25 26 27 28 56 DE= -2.00D-11 DEPred=-2.46D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00068 0.00236 0.00312 0.00335 0.00460 Eigenvalues --- 0.00520 0.00986 0.01202 0.01393 0.01493 Eigenvalues --- 0.01788 0.01811 0.01958 0.02046 0.02062 Eigenvalues --- 0.02127 0.02152 0.02160 0.02168 0.02179 Eigenvalues --- 0.02186 0.02198 0.02204 0.02228 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02505 0.02726 0.02944 0.03852 0.04295 Eigenvalues --- 0.04730 0.04896 0.05087 0.05517 0.05591 Eigenvalues --- 0.05654 0.05685 0.05867 0.05930 0.06682 Eigenvalues --- 0.06766 0.08015 0.08901 0.09304 0.12345 Eigenvalues --- 0.13308 0.14374 0.15048 0.15908 0.15969 Eigenvalues --- 0.15998 0.16005 0.16007 0.16008 0.16012 Eigenvalues --- 0.16051 0.16092 0.16283 0.16350 0.17073 Eigenvalues --- 0.17890 0.18666 0.19638 0.20253 0.21900 Eigenvalues --- 0.22479 0.22740 0.23148 0.23662 0.23937 Eigenvalues --- 0.24214 0.24246 0.24783 0.24853 0.24988 Eigenvalues --- 0.25041 0.25669 0.25824 0.26262 0.26329 Eigenvalues --- 0.27550 0.28472 0.28962 0.29679 0.30648 Eigenvalues --- 0.31732 0.32841 0.33599 0.34375 0.34447 Eigenvalues --- 0.34494 0.34539 0.34655 0.34823 0.35120 Eigenvalues --- 0.35376 0.35402 0.35459 0.35490 0.35507 Eigenvalues --- 0.35591 0.35690 0.35833 0.35913 0.36346 Eigenvalues --- 0.37253 0.41107 0.41808 0.42132 0.42406 Eigenvalues --- 0.42716 0.43225 0.44051 0.45475 0.45757 Eigenvalues --- 0.46491 0.46771 0.47130 0.47525 0.47591 Eigenvalues --- 0.47767 0.48453 0.49993 0.50718 0.51986 Eigenvalues --- 0.52986 0.53764 0.55356 0.56570 0.60863 Eigenvalues --- 0.62371 0.65082 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.69027100D-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: 0.48734 0.51266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 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-0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.660604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712746 2.562060 2 9 0 -3.569343 -1.145690 1.730551 3 9 0 -7.009924 -1.112715 -1.440149 4 8 0 -0.873814 0.292663 -1.257344 5 7 0 -2.132536 2.040589 0.732998 6 7 0 1.550747 -1.017051 0.228930 7 7 0 -1.825347 2.744000 -0.379340 8 7 0 -3.487053 3.761035 0.754681 9 7 0 8.663301 0.924612 -1.671477 10 6 0 -1.561678 -0.208916 -0.138300 11 6 0 -0.886408 -1.561316 0.255644 12 6 0 -1.439507 0.801500 1.027097 13 6 0 -3.038333 -0.457161 -0.476490 14 6 0 -0.805054 -2.512160 -0.941734 15 6 0 0.478813 -1.382265 0.865506 16 6 0 -3.969024 -0.908896 0.460823 17 6 0 -3.519364 -0.240522 -1.770139 18 6 0 2.652603 -0.967588 1.054382 19 6 0 -5.304030 -1.136663 0.169152 20 6 0 -4.850823 -0.454937 -2.114211 21 6 0 -3.124098 2.658691 1.393044 22 6 0 2.404560 -1.314525 2.360305 23 6 0 -5.722125 -0.899993 -1.132105 24 6 0 3.949578 -0.565402 0.490627 25 6 0 -2.667949 3.763301 -0.322908 26 6 0 5.112989 -0.515881 1.274665 27 6 0 4.036553 -0.219670 -0.866570 28 6 0 6.325379 -0.133951 0.724823 29 6 0 5.243982 0.163859 -1.428367 30 6 0 6.398398 0.209090 -0.633934 31 6 0 7.646679 0.603442 -1.205770 32 1 0 -1.526333 -2.011770 1.020306 33 1 0 -0.381728 1.026952 1.184748 34 1 0 -1.860908 0.400224 1.948556 35 1 0 -0.152382 -2.098535 -1.711903 36 1 0 -1.796681 -2.676647 -1.370927 37 1 0 -0.403220 -3.478160 -0.625090 38 1 0 -1.073595 1.247745 -1.313432 39 1 0 -2.815783 0.099148 -2.521709 40 1 0 -5.988856 -1.485935 0.932613 41 1 0 -5.210559 -0.283253 -3.122433 42 1 0 -3.537342 2.281116 2.317998 43 1 0 3.087669 -1.359754 3.196370 44 1 0 -2.682453 4.530194 -1.085339 45 1 0 5.078475 -0.778358 2.326727 46 1 0 3.139376 -0.256178 -1.473899 47 1 0 7.217718 -0.099796 1.340608 48 1 0 5.299161 0.429088 -2.478862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610027 4.273436 6.297647 0.000000 5 N 5.074718 3.634818 6.201195 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130951 4.813504 7 N 5.929287 4.756348 6.548237 2.772248 1.351460 8 N 7.155231 5.003503 6.401667 4.786112 2.189777 9 N 9.352503 12.864584 15.806777 9.566996 11.116519 10 C 3.860821 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369804 2.393017 3.841148 12 C 3.671466 2.970286 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420148 2.919262 14 C 3.916584 4.080397 6.380226 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259297 3.616166 3.612980 2.747032 3.659570 18 C 2.537943 6.261113 9.980390 4.400901 5.661270 19 C 6.536953 2.333921 2.345315 4.868746 4.524515 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958117 3.845187 6.111475 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139861 5.872832 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642534 11.141730 5.201614 6.621333 25 C 7.071439 5.396980 6.623935 4.017140 2.090296 26 C 4.702050 8.717074 12.437502 6.550315 7.702375 27 C 4.977344 8.090254 11.097351 4.952463 6.762030 28 C 6.077178 9.997031 13.545309 7.479262 8.732984 29 C 6.294781 9.453485 12.320228 6.121541 7.912435 30 C 6.766916 10.333541 13.497417 7.299362 8.831745 31 C 8.191442 11.725212 14.758596 8.526315 10.072599 32 H 2.767058 2.329900 6.077164 3.305130 4.107511 33 H 3.269246 3.896044 7.443201 2.597142 2.072888 34 H 3.415789 2.314330 6.347021 3.356147 2.059651 35 H 4.385574 4.943079 6.933367 2.538684 5.199125 36 H 4.784619 3.886557 5.443215 3.111492 5.176061 37 H 3.822151 4.584081 7.064574 3.852312 5.940667 38 H 5.207327 4.606856 6.389666 0.977365 2.436767 39 H 6.469604 4.494351 4.497689 2.325362 3.850861 40 H 6.938579 2.570314 2.609957 5.841488 5.229477 41 H 8.361066 5.195079 2.599193 4.755796 5.453330 42 H 5.865816 3.476940 6.140080 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185418 6.699334 44 H 8.004522 6.397771 7.120065 4.610579 3.131596 45 H 4.432608 8.676124 12.666119 7.030106 7.904753 46 H 4.910271 7.487766 10.185435 4.056330 6.159430 47 H 6.775013 10.844659 14.532186 8.507424 9.611331 48 H 7.118725 9.942306 12.448681 6.294150 8.254883 6 7 8 9 10 6 N 0.000000 7 N 5.090531 0.000000 8 N 6.963185 2.254247 0.000000 9 N 7.613805 10.723410 12.710730 0.000000 10 C 3.236531 2.974446 4.501665 10.401236 0.000000 11 C 2.497332 4.452028 5.944730 10.054381 1.562104 12 C 3.589682 2.429041 3.609086 10.457733 1.547261 13 C 4.676618 3.424647 4.417048 11.843375 1.535092 14 C 3.025823 5.383725 7.030215 10.099192 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525699 4.317970 4.703924 12.941564 2.577641 17 C 5.505025 3.702888 4.731619 12.238652 2.548810 18 C 1.377645 5.990283 7.755326 6.865801 4.445025 19 C 6.856082 5.240384 5.256586 14.238087 3.867873 20 C 6.840057 4.732492 5.278715 13.591568 3.844895 21 C 6.059737 2.198949 1.324540 12.302077 3.606846 22 C 2.315221 6.470656 7.940431 7.774371 4.816269 23 C 7.400054 5.387970 5.502789 14.510706 4.332961 24 C 2.454967 6.712581 8.607629 5.395741 5.558470 25 C 6.399506 1.323683 1.353564 11.758997 4.127519 26 C 3.746238 7.842389 9.618894 4.833165 6.829487 27 C 2.831107 6.586547 8.664821 4.833637 5.645413 28 C 4.880869 8.714133 10.557255 3.511223 7.934499 29 C 4.216772 7.598224 9.692077 3.511351 6.936876 30 C 5.074216 8.609330 10.595599 2.591959 7.986438 31 C 6.468751 9.745987 11.737707 1.163423 9.305550 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970858 2.734714 4.159713 9.485834 2.161044 34 H 4.074945 3.303581 3.919788 11.141750 2.194438 35 H 2.799481 5.293834 7.179041 9.319728 2.834255 36 H 4.064367 5.510669 6.987082 11.066644 2.768446 37 H 3.256439 6.387340 7.988726 10.133170 3.502421 38 H 3.794121 1.917404 4.051974 9.748834 1.934172 39 H 5.280009 3.544848 4.959310 11.540089 2.710778 40 H 7.586873 6.078517 5.815614 15.075733 4.730490 41 H 7.581910 5.305513 5.861634 14.001721 4.714329 42 H 6.413327 3.228129 2.153288 12.907815 4.017077 43 H 3.359356 7.332409 8.683968 7.746092 5.836170 44 H 7.100649 2.103225 2.150503 11.919308 4.961066 45 H 4.111276 8.209298 9.820677 5.633535 7.105791 46 H 2.449958 5.903185 8.063134 5.652172 4.887327 47 H 5.847371 9.634440 11.394800 3.494535 8.903757 48 H 4.845003 7.779809 9.937566 3.494976 7.277114 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586050 6.197384 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585558 7.055348 5.333672 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147461 26 C 6.174472 6.688198 8.337509 6.627276 4.732190 27 C 5.224455 5.883536 7.089611 5.357455 4.124225 28 C 7.366640 7.826870 9.445990 7.699115 5.980001 29 C 6.587398 7.148770 8.359933 6.632400 5.509917 30 C 7.549443 8.033849 9.461531 7.706469 6.310485 31 C 8.923872 9.358616 10.762259 9.011575 7.720850 32 H 1.094130 2.814618 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191541 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751626 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944152 6.408334 5.626686 43 H 4.947907 5.465536 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362566 6.831477 8.593240 6.950167 4.863822 46 H 4.571832 5.323517 6.260935 4.575061 3.717457 47 H 8.306025 8.709660 10.421907 8.682941 6.876285 48 H 7.049858 7.605267 8.620251 6.948032 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308990 6.828973 4.544747 4.997709 22 C 6.662968 7.301160 1.373800 8.015931 8.567425 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926105 7.810359 1.470278 9.276797 9.178477 25 C 4.912886 4.341656 7.251656 5.585758 5.076144 26 C 9.126871 9.157739 2.511188 10.493895 10.524531 27 C 8.144094 7.609781 2.482893 9.442462 8.977606 28 C 10.326905 10.156533 3.780588 11.685776 11.535625 29 C 9.465692 8.779327 3.762906 10.747278 10.136981 30 C 10.484838 9.992753 4.273869 11.806897 11.365611 31 C 11.831706 11.212105 5.702387 13.139226 12.575094 32 H 2.737899 3.859544 4.307550 3.970047 4.827128 33 H 4.140080 4.492506 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169339 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993857 36 H 3.346539 3.010268 5.347816 4.128546 3.849188 37 H 4.527172 4.637219 4.296703 5.489205 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219932 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716399 4.803316 7.103959 4.406806 5.371750 43 H 7.581781 8.340970 2.220628 8.923812 9.593780 44 H 5.799102 4.891738 7.954046 6.368649 5.532806 45 H 9.238825 9.539205 2.745819 10.610369 10.881980 46 H 7.395846 6.665345 2.671190 8.646732 8.018278 47 H 11.250416 11.179512 4.655670 12.619096 12.558327 48 H 9.814846 8.872263 4.630204 11.040435 10.194932 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078420 8.855042 0.000000 24 C 7.825985 2.538497 9.812597 0.000000 25 C 2.091106 7.662525 5.632859 7.949287 0.000000 26 C 8.828450 3.025234 11.105845 1.403814 9.022562 27 C 8.041501 3.778205 9.785967 1.403238 7.817286 28 C 9.876132 4.409238 12.213819 2.425990 9.857294 29 C 9.176563 4.960038 11.021573 2.426899 8.762230 30 C 10.039279 5.218967 12.181351 2.803782 9.743089 31 C 11.268874 6.623844 13.453278 4.232318 10.823849 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824638 6.131946 4.666649 3.871361 34 H 2.646680 4.615638 5.107841 6.067927 4.137771 35 H 6.411161 4.871910 5.726667 4.901807 6.528285 36 H 6.153649 5.781686 4.315397 6.398611 6.582581 37 H 7.009778 4.634386 5.932518 5.354982 7.593356 38 H 3.677002 5.670903 5.123914 5.636879 3.138649 39 H 4.687388 7.285912 3.372849 7.435449 4.275815 40 H 5.059324 8.515699 2.162760 9.990757 6.337131 41 H 5.779090 9.440020 2.145572 9.850986 5.538664 42 H 1.081144 6.945259 5.176480 8.215590 3.150730 43 H 7.614850 1.080596 9.826472 2.948716 8.471017 44 H 3.136871 8.480030 6.223241 8.510735 1.081498 45 H 8.942443 2.727348 11.341573 2.165877 9.362388 46 H 7.479768 4.044895 8.891430 2.147419 7.155837 47 H 10.703512 5.067726 13.198264 3.408811 10.743240 48 H 9.534887 5.902241 11.182529 3.410022 8.901682 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707919 5.028239 6.822354 6.262741 7.067292 34 H 7.066019 6.564240 8.294466 7.870130 8.655745 35 H 6.256878 4.668180 7.194346 5.858291 7.028504 36 H 7.707892 6.349625 8.765006 7.592280 8.719515 37 H 6.543144 5.512500 7.634137 6.767603 7.736788 38 H 6.934151 5.335411 7.797973 6.410913 7.574378 39 H 8.812272 7.056603 9.703357 8.133843 9.406216 40 H 11.149394 10.263982 12.389973 11.596237 12.600446 41 H 11.223379 9.518511 12.161477 10.600340 11.882883 42 H 9.150954 8.588323 10.278328 9.779043 10.570058 43 H 2.916675 4.325234 4.253693 5.325343 5.300323 44 H 9.581305 8.231288 10.303978 9.055988 10.066656 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387447 3.251306 0.000000 34 H 10.019246 2.606013 1.778809 0.000000 35 H 8.269353 3.059450 4.267536 4.749929 0.000000 36 H 9.998165 2.496627 4.717013 4.526613 1.776005 37 H 9.044199 2.473664 4.855102 4.877538 1.774104 38 H 8.744707 4.034321 2.601603 3.461029 3.493566 39 H 10.556946 4.320246 4.530261 4.581015 3.546731 40 H 13.959441 4.494253 6.149639 4.650773 6.436861 41 H 13.029520 5.807201 6.601973 6.115737 5.556077 42 H 11.845415 4.914980 3.579815 2.546502 6.846853 43 H 6.634572 5.142897 4.666873 5.398423 5.927468 44 H 11.051011 6.969050 4.766481 5.190001 7.122773 45 H 4.580783 6.844818 5.863198 7.048908 6.739085 46 H 4.596371 5.574226 4.594889 6.094826 3.779762 47 H 2.676302 8.956376 7.684103 9.112688 8.223817 48 H 2.676192 8.049182 6.786161 8.418399 6.057757 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411312 0.000000 40 H 4.929344 6.131455 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767694 2.498410 4.300651 42 H 6.420084 7.187054 4.508346 5.357648 4.703178 43 H 6.815517 5.592629 6.667345 8.347189 9.355417 44 H 7.266685 8.339093 3.662638 4.659947 7.155295 45 H 8.033923 6.786099 7.429928 9.305733 11.177211 46 H 5.498539 4.863294 4.476233 6.057068 9.519886 47 H 9.759712 8.564812 8.809408 10.753056 13.285385 48 H 7.824581 7.156829 6.529965 8.121761 11.946749 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485547 7.610403 0.000000 44 H 5.806061 4.167960 9.290793 0.000000 45 H 11.653441 9.142908 2.248913 10.002746 0.000000 46 H 8.511158 8.086711 4.799163 7.546789 4.298550 47 H 13.206607 11.058723 4.699857 11.195330 2.451375 48 H 10.553474 10.223681 6.348143 9.081141 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741617 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804600478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2788 2607. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3032 812. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000446 -0.000003145 -0.000002113 2 9 0.000000289 -0.000002318 -0.000000737 3 9 -0.000000127 0.000001467 -0.000000239 4 8 -0.000000195 0.000001439 0.000000598 5 7 -0.000000128 -0.000001027 0.000003125 6 7 0.000000123 -0.000000271 -0.000001422 7 7 -0.000000024 0.000000465 0.000003525 8 7 0.000000058 -0.000001348 0.000005319 9 7 -0.000000310 0.000002376 0.000000022 10 6 0.000000020 0.000000081 0.000000061 11 6 0.000000125 -0.000000429 -0.000001710 12 6 0.000000166 -0.000001428 0.000001271 13 6 -0.000000020 0.000000457 -0.000000024 14 6 -0.000000038 0.000001091 -0.000002872 15 6 0.000000111 -0.000001027 -0.000001569 16 6 0.000000053 -0.000000757 -0.000000443 17 6 -0.000000265 0.000002019 0.000000292 18 6 0.000000205 -0.000001184 -0.000001396 19 6 0.000000062 -0.000000449 -0.000000541 20 6 -0.000000294 0.000002368 0.000000274 21 6 -0.000000059 -0.000001677 0.000003843 22 6 0.000000373 -0.000002841 -0.000001834 23 6 -0.000000139 0.000001120 -0.000000174 24 6 0.000000101 -0.000000457 -0.000001184 25 6 -0.000000278 0.000000325 0.000005183 26 6 0.000000184 -0.000001383 -0.000001230 27 6 -0.000000108 0.000001202 -0.000000735 28 6 0.000000093 -0.000000658 -0.000000942 29 6 -0.000000234 0.000001935 -0.000000408 30 6 -0.000000115 0.000001022 -0.000000586 31 6 -0.000000117 0.000001800 -0.000000259 32 1 0.000000242 -0.000001351 -0.000002131 33 1 0.000000161 -0.000001485 0.000001435 34 1 0.000000247 -0.000002492 0.000000873 35 1 -0.000000161 0.000002081 -0.000002439 36 1 -0.000000084 0.000001589 -0.000002922 37 1 0.000000050 0.000000729 -0.000004110 38 1 -0.000000272 0.000001574 0.000001834 39 1 -0.000000349 0.000002976 0.000000648 40 1 0.000000200 -0.000001422 -0.000000859 41 1 -0.000000437 0.000003605 0.000000518 42 1 0.000000275 -0.000003009 0.000003364 43 1 0.000000516 -0.000003837 -0.000002025 44 1 -0.000000328 0.000001181 0.000006083 45 1 0.000000345 -0.000002671 -0.000001564 46 1 -0.000000204 0.000001904 -0.000000654 47 1 0.000000211 -0.000001362 -0.000001028 48 1 -0.000000370 0.000003226 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 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 0.000000035 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 22 23 24 25 26 27 57 DE= 6.50D-11 DEPred=-1.66D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00231 0.00320 0.00347 0.00481 Eigenvalues --- 0.00530 0.00989 0.01204 0.01397 0.01495 Eigenvalues --- 0.01793 0.01823 0.01962 0.02046 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02186 0.02200 0.02204 0.02228 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02461 Eigenvalues --- 0.02506 0.02730 0.02948 0.03836 0.04137 Eigenvalues --- 0.04731 0.04898 0.05087 0.05522 0.05590 Eigenvalues --- 0.05646 0.05685 0.05870 0.05930 0.06700 Eigenvalues --- 0.06778 0.08024 0.08894 0.09288 0.12373 Eigenvalues --- 0.13014 0.14348 0.15065 0.15908 0.15959 Eigenvalues --- 0.15998 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16051 0.16092 0.16275 0.16344 0.17063 Eigenvalues --- 0.17896 0.18691 0.19544 0.20240 0.21899 Eigenvalues --- 0.22476 0.22746 0.23164 0.23684 0.23947 Eigenvalues --- 0.24218 0.24231 0.24776 0.24865 0.24991 Eigenvalues --- 0.25042 0.25664 0.25836 0.26256 0.26341 Eigenvalues --- 0.27543 0.28461 0.28991 0.29716 0.30679 Eigenvalues --- 0.31729 0.32814 0.33514 0.34351 0.34445 Eigenvalues --- 0.34496 0.34532 0.34668 0.34817 0.35106 Eigenvalues --- 0.35376 0.35402 0.35459 0.35489 0.35507 Eigenvalues --- 0.35592 0.35701 0.35833 0.35911 0.36310 Eigenvalues --- 0.37253 0.41093 0.41711 0.41982 0.42404 Eigenvalues --- 0.42702 0.43176 0.44000 0.45465 0.45733 Eigenvalues --- 0.46499 0.46782 0.47161 0.47523 0.47595 Eigenvalues --- 0.47776 0.48437 0.49929 0.50763 0.52008 Eigenvalues --- 0.52977 0.53718 0.55394 0.56559 0.60755 Eigenvalues --- 0.62319 0.64923 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.76412231D-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: 0.58890 0.41110 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 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 0.000011 0.000004 NO Predicted change in Energy=-5.405086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712735 2.562061 2 9 0 -3.569345 -1.145696 1.730548 3 9 0 -7.009921 -1.112719 -1.440158 4 8 0 -0.873814 0.292671 -1.257339 5 7 0 -2.132543 2.040589 0.733005 6 7 0 1.550749 -1.017048 0.228929 7 7 0 -1.825354 2.744004 -0.379329 8 7 0 -3.487067 3.761030 0.754690 9 7 0 8.663308 0.924590 -1.671484 10 6 0 -1.561679 -0.208912 -0.138298 11 6 0 -0.886407 -1.561312 0.255644 12 6 0 -1.439512 0.801502 1.027102 13 6 0 -3.038333 -0.457160 -0.476491 14 6 0 -0.805051 -2.512153 -0.941736 15 6 0 0.478815 -1.382259 0.865506 16 6 0 -3.969024 -0.908899 0.460820 17 6 0 -3.519362 -0.240517 -1.770140 18 6 0 2.652605 -0.967583 1.054381 19 6 0 -5.304029 -1.136669 0.169146 20 6 0 -4.850820 -0.454934 -2.114215 21 6 0 -3.124110 2.658685 1.393050 22 6 0 2.404561 -1.314515 2.360306 23 6 0 -5.722123 -0.899996 -1.132111 24 6 0 3.949581 -0.565402 0.490625 25 6 0 -2.667959 3.763302 -0.322896 26 6 0 5.112989 -0.515868 1.274666 27 6 0 4.036560 -0.219686 -0.866576 28 6 0 6.325380 -0.133944 0.724823 29 6 0 5.243990 0.163837 -1.428374 30 6 0 6.398403 0.209079 -0.633938 31 6 0 7.646685 0.603425 -1.205776 32 1 0 -1.526330 -2.011769 1.020305 33 1 0 -0.381734 1.026956 1.184755 34 1 0 -1.860913 0.400222 1.948560 35 1 0 -0.152380 -2.098526 -1.711905 36 1 0 -1.796677 -2.676641 -1.370929 37 1 0 -0.403214 -3.478153 -0.625094 38 1 0 -1.073598 1.247753 -1.313425 39 1 0 -2.815781 0.099157 -2.521707 40 1 0 -5.988856 -1.485944 0.932605 41 1 0 -5.210555 -0.283248 -3.122437 42 1 0 -3.537355 2.281106 2.318002 43 1 0 3.087670 -1.359743 3.196370 44 1 0 -2.682463 4.530199 -1.085325 45 1 0 5.078472 -0.778331 2.326732 46 1 0 3.139384 -0.256203 -1.473907 47 1 0 7.217717 -0.099779 1.340610 48 1 0 5.299171 0.429052 -2.478873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074713 3.634818 6.201194 2.932761 0.000000 6 N 2.562362 5.337300 8.722390 3.130953 4.813510 7 N 5.929280 4.756349 6.548237 2.772249 1.351461 8 N 7.155225 5.003502 6.401663 4.786112 2.189777 9 N 9.352502 12.864591 15.806779 9.567003 11.116539 10 C 3.860818 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671461 2.970287 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916587 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259296 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661275 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958112 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139859 5.872832 23 C 7.497999 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642538 11.141731 5.201616 6.621342 25 C 7.071433 5.396980 6.623933 4.017141 2.090296 26 C 4.702049 8.717077 12.437502 6.550313 7.702377 27 C 4.977344 8.090261 11.097353 4.952472 6.762051 28 C 6.077177 9.997035 13.545309 7.479262 8.732991 29 C 6.294781 9.453493 12.320230 6.121550 7.912459 30 C 6.766916 10.333547 13.497418 7.299367 8.831761 31 C 8.191442 11.725219 14.758598 8.526320 10.072618 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269239 3.896045 7.443201 2.597141 2.072888 34 H 3.415785 2.314331 6.347022 3.356147 2.059651 35 H 4.385576 4.943077 6.933364 2.538685 5.199125 36 H 4.784621 3.886554 5.443212 3.111494 5.176061 37 H 3.822156 4.584080 7.064573 3.852313 5.940668 38 H 5.207322 4.606856 6.389666 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865812 3.476938 6.140075 4.881740 2.131563 43 H 2.446003 6.819845 11.113944 6.185415 6.699332 44 H 8.004515 6.397771 7.120064 4.610579 3.131596 45 H 4.432607 8.676124 12.666117 7.030101 7.904747 46 H 4.910272 7.487775 10.185439 4.056344 6.159459 47 H 6.775013 10.844662 14.532186 8.507423 9.611334 48 H 7.118725 9.942315 12.448684 6.294163 8.254913 6 7 8 9 10 6 N 0.000000 7 N 5.090537 0.000000 8 N 6.963192 2.254247 0.000000 9 N 7.613805 10.723431 12.710757 0.000000 10 C 3.236534 2.974447 4.501665 10.401243 0.000000 11 C 2.497332 4.452029 5.944729 10.054381 1.562104 12 C 3.589688 2.429041 3.609086 10.457748 1.547261 13 C 4.676619 3.424648 4.417046 11.843380 1.535092 14 C 3.025821 5.383727 7.030214 10.099186 2.554001 15 C 1.299097 4.887214 6.495685 8.873771 2.558903 16 C 5.525701 4.317971 4.703922 12.941570 2.577641 17 C 5.505026 3.702889 4.731616 12.238655 2.548809 18 C 1.377645 5.990286 7.755332 6.865801 4.445026 19 C 6.856083 5.240385 5.256583 14.238091 3.867873 20 C 6.840057 4.732492 5.278711 13.591570 3.844895 21 C 6.059744 2.198949 1.324540 12.302101 3.606845 22 C 2.315221 6.470654 7.940431 7.774371 4.816268 23 C 7.400054 5.387970 5.502786 14.510709 4.332961 24 C 2.454967 6.712590 8.607641 5.395741 5.558473 25 C 6.399512 1.323683 1.353564 11.759022 4.127519 26 C 3.746238 7.842390 9.618898 4.833165 6.829487 27 C 2.831107 6.586570 8.664846 4.833637 5.645421 28 C 4.880869 8.714138 10.557265 3.511223 7.934501 29 C 4.216772 7.598249 9.692106 3.511351 6.936885 30 C 5.074217 8.609347 10.595620 2.591959 7.986444 31 C 6.468752 9.746006 11.737732 1.163423 9.305556 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970866 2.734713 4.159713 9.485851 2.161044 34 H 4.074951 3.303581 3.919787 11.141764 2.194438 35 H 2.799478 5.293836 7.179041 9.319722 2.834255 36 H 4.064365 5.510671 6.987080 11.066639 2.768446 37 H 3.256435 6.387341 7.988725 10.133159 3.502421 38 H 3.794124 1.917404 4.051974 9.748845 1.934172 39 H 5.280009 3.544848 4.959307 11.540091 2.710778 40 H 7.586875 6.078518 5.815612 15.075738 4.730490 41 H 7.581909 5.305514 5.861630 14.001722 4.714329 42 H 6.413334 3.228129 2.153288 12.907840 4.017075 43 H 3.359356 7.332406 8.683967 7.746091 5.836169 44 H 7.100655 2.103225 2.150503 11.919334 4.961067 45 H 4.111276 8.209289 9.820671 5.633535 7.105788 46 H 2.449958 5.903217 8.063167 5.652172 4.887339 47 H 5.847371 9.634440 11.394804 3.494535 8.903757 48 H 4.845004 7.779842 9.937605 3.494976 7.277125 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586050 6.197384 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585566 7.055350 5.333669 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174472 6.688200 8.337509 6.627276 4.732190 27 C 5.224455 5.883553 7.089617 5.357448 4.124225 28 C 7.366640 7.826875 9.445991 7.699113 5.980001 29 C 6.587398 7.148788 8.359940 6.632393 5.509918 30 C 7.549443 8.033861 9.461535 7.706464 6.310485 31 C 8.923872 9.358630 10.762264 9.011570 7.720850 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092924 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103433 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465535 7.199477 5.797003 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831473 8.593238 6.950170 4.863821 46 H 4.571832 5.323540 6.260943 4.575050 3.717457 47 H 8.306025 8.709662 10.421907 8.682941 6.876285 48 H 7.049858 7.605289 8.620260 6.948022 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828979 4.544744 4.997705 22 C 6.662969 7.301159 1.373800 8.015932 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810360 1.470278 9.276799 9.178477 25 C 4.912886 4.341655 7.251660 5.585758 5.076143 26 C 9.126872 9.157738 2.511187 10.493896 10.524530 27 C 8.144100 7.609784 2.482893 9.442467 8.977609 28 C 10.326908 10.156533 3.780588 11.685778 11.535624 29 C 9.465698 8.779331 3.762906 10.747283 10.136984 30 C 10.484842 9.992755 4.273869 11.806901 11.365613 31 C 11.831711 11.212108 5.702387 13.139230 12.575096 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346537 3.010268 5.347815 4.128543 3.849187 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103966 4.406802 5.371745 43 H 7.581783 8.340969 2.220628 8.923814 9.593780 44 H 5.799102 4.891738 7.954050 6.368649 5.532805 45 H 9.238824 9.539201 2.745819 10.610368 10.881977 46 H 7.395854 6.665351 2.671191 8.646738 8.018282 47 H 11.250418 11.179511 4.655670 12.619097 12.558326 48 H 9.814854 8.872269 4.630204 11.040442 10.194936 21 22 23 24 25 21 C 0.000000 22 C 6.876635 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825996 2.538497 9.812598 0.000000 25 C 2.091106 7.662523 5.632858 7.949297 0.000000 26 C 8.828455 3.025233 11.105845 1.403814 9.022564 27 C 8.041525 3.778205 9.785971 1.403238 7.817311 28 C 9.876142 4.409238 12.213819 2.425990 9.857301 29 C 9.176590 4.960038 11.021576 2.426899 8.762258 30 C 10.039298 5.218967 12.181354 2.803782 9.743109 31 C 11.268897 6.623843 13.453280 4.232318 10.823871 32 H 4.950250 4.211136 4.844957 5.688421 6.038125 33 H 3.197899 3.824637 6.131946 4.666659 3.871360 34 H 2.646680 4.615639 5.107841 6.067936 4.137771 35 H 6.411161 4.871911 5.726664 4.901804 6.528285 36 H 6.153647 5.781687 4.315395 6.398609 6.582581 37 H 7.009777 4.634387 5.932517 5.354977 7.593357 38 H 3.677001 5.670900 5.123914 5.636883 3.138650 39 H 4.687385 7.285910 3.372849 7.435449 4.275814 40 H 5.059321 8.515701 2.162760 9.990759 6.337131 41 H 5.779086 9.440019 2.145572 9.850985 5.538663 42 H 1.081144 6.945261 5.176475 8.215603 3.150730 43 H 7.614850 1.080596 9.826473 2.948716 8.471015 44 H 3.136871 8.480028 6.223241 8.510745 1.081498 45 H 8.942438 2.727347 11.341572 2.165877 9.362380 46 H 7.479798 4.044895 8.891434 2.147419 7.155871 47 H 10.703517 5.067725 13.198264 3.408811 10.743242 48 H 9.534921 5.902241 11.182534 3.410022 8.901720 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707922 5.028260 6.822361 6.262762 7.067307 34 H 7.066022 6.564256 8.294472 7.870146 8.655757 35 H 6.256878 4.668172 7.194345 5.858283 7.028499 36 H 7.707892 6.349618 8.765004 7.592273 8.719511 37 H 6.543143 5.512487 7.634134 6.767589 7.736779 38 H 6.934150 5.335425 7.797975 6.410928 7.574387 39 H 8.812270 7.056606 9.703356 8.133847 9.406218 40 H 11.149396 10.263986 12.389976 11.596242 12.600450 41 H 11.223377 9.518512 12.161476 10.600341 11.882883 42 H 9.150960 8.588346 10.278338 9.779069 10.570077 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581306 8.231314 10.303985 9.056018 10.066676 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387463 3.251306 0.000000 34 H 10.019259 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267538 4.749929 0.000000 36 H 9.998160 2.496627 4.717014 4.526612 1.776005 37 H 9.044189 2.473664 4.855103 4.877538 1.774104 38 H 8.744718 4.034321 2.601602 3.461029 3.493567 39 H 10.556948 4.320248 4.530260 4.581015 3.546730 40 H 13.959446 4.494254 6.149639 4.650774 6.436858 41 H 13.029521 5.807203 6.601973 6.115737 5.556075 42 H 11.845438 4.914978 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666871 5.398424 5.927468 44 H 11.051035 6.969050 4.766480 5.190001 7.122774 45 H 4.580783 6.844818 5.863192 7.048905 6.739088 46 H 4.596370 5.574226 4.594916 6.094846 3.779749 47 H 2.676302 8.956376 7.684106 9.112691 8.223817 48 H 2.676192 8.049181 6.786188 8.418420 6.057747 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187053 4.508346 5.357645 4.703174 43 H 6.815518 5.592631 6.667341 8.347187 9.355420 44 H 7.266686 8.339094 3.662639 4.659946 7.155295 45 H 8.033925 6.786104 7.429921 9.305728 11.177211 46 H 5.498529 4.863275 4.476255 6.057074 9.519891 47 H 9.759712 8.564812 8.809407 10.753053 13.285387 48 H 7.824572 7.156811 6.529986 8.121767 11.946755 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485547 7.610405 0.000000 44 H 5.806060 4.167960 9.290789 0.000000 45 H 11.653438 9.142905 2.248912 10.002736 0.000000 46 H 8.511161 8.086740 4.799163 7.546824 4.298550 47 H 13.206604 11.058730 4.699856 11.195331 2.451375 48 H 10.553477 10.223713 6.348142 9.081182 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801966289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2317 1702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3441 3137. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000446 -0.000003149 -0.000002093 2 9 0.000000302 -0.000002302 -0.000000774 3 9 -0.000000161 0.000001460 -0.000000249 4 8 -0.000000185 0.000001486 0.000000597 5 7 -0.000000027 -0.000000997 0.000002978 6 7 0.000000101 -0.000000216 -0.000001366 7 7 -0.000000155 0.000000380 0.000003700 8 7 -0.000000045 -0.000001140 0.000005308 9 7 -0.000000320 0.000002380 0.000000034 10 6 -0.000000020 0.000000070 0.000000083 11 6 0.000000086 -0.000000366 -0.000001695 12 6 0.000000121 -0.000001384 0.000001312 13 6 -0.000000044 0.000000438 -0.000000002 14 6 -0.000000031 0.000001107 -0.000002862 15 6 0.000000172 -0.000001093 -0.000001642 16 6 0.000000100 -0.000000756 -0.000000444 17 6 -0.000000249 0.000002007 0.000000319 18 6 0.000000213 -0.000001223 -0.000001448 19 6 0.000000059 -0.000000451 -0.000000529 20 6 -0.000000284 0.000002377 0.000000251 21 6 0.000000072 -0.000001850 0.000003845 22 6 0.000000384 -0.000002830 -0.000001866 23 6 -0.000000125 0.000001133 -0.000000164 24 6 0.000000090 -0.000000467 -0.000001146 25 6 -0.000000179 0.000000257 0.000005101 26 6 0.000000144 -0.000001399 -0.000001250 27 6 -0.000000134 0.000001197 -0.000000696 28 6 0.000000093 -0.000000689 -0.000000833 29 6 -0.000000325 0.000001943 -0.000000495 30 6 -0.000000173 0.000001004 -0.000000521 31 6 0.000000034 0.000001847 -0.000000344 32 1 0.000000224 -0.000001344 -0.000002138 33 1 0.000000132 -0.000001496 0.000001436 34 1 0.000000262 -0.000002501 0.000000877 35 1 -0.000000161 0.000002074 -0.000002444 36 1 -0.000000086 0.000001589 -0.000002920 37 1 0.000000054 0.000000728 -0.000004106 38 1 -0.000000238 0.000001555 0.000001805 39 1 -0.000000368 0.000002959 0.000000639 40 1 0.000000195 -0.000001418 -0.000000854 41 1 -0.000000436 0.000003603 0.000000513 42 1 0.000000252 -0.000003017 0.000003411 43 1 0.000000506 -0.000003833 -0.000002005 44 1 -0.000000345 0.000001204 0.000006072 45 1 0.000000376 -0.000002680 -0.000001582 46 1 -0.000000190 0.000001923 -0.000000647 47 1 0.000000224 -0.000001376 -0.000001036 48 1 -0.000000361 0.000003258 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 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 0.000000021 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 22 23 24 25 26 27 28 58 DE= -1.46D-11 DEPred=-5.41D-12 R= 2.69D+00 Trust test= 2.69D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00231 0.00332 0.00365 0.00479 Eigenvalues --- 0.00519 0.00982 0.01206 0.01400 0.01494 Eigenvalues --- 0.01792 0.01820 0.01961 0.02046 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02186 0.02200 0.02204 0.02229 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02463 Eigenvalues --- 0.02505 0.02766 0.02948 0.03858 0.04493 Eigenvalues --- 0.04738 0.04896 0.05090 0.05520 0.05592 Eigenvalues --- 0.05671 0.05689 0.05883 0.05937 0.06748 Eigenvalues --- 0.06788 0.08039 0.08906 0.09293 0.12362 Eigenvalues --- 0.13453 0.14312 0.15070 0.15903 0.15959 Eigenvalues --- 0.15998 0.16005 0.16006 0.16007 0.16011 Eigenvalues --- 0.16051 0.16093 0.16290 0.16339 0.17087 Eigenvalues --- 0.17905 0.18667 0.19697 0.20310 0.21900 Eigenvalues --- 0.22487 0.22739 0.23095 0.23624 0.23952 Eigenvalues --- 0.24211 0.24223 0.24788 0.24856 0.24989 Eigenvalues --- 0.25042 0.25687 0.25821 0.26261 0.26364 Eigenvalues --- 0.27538 0.28470 0.28948 0.29670 0.30675 Eigenvalues --- 0.31718 0.32833 0.33526 0.34388 0.34447 Eigenvalues --- 0.34497 0.34538 0.34672 0.34822 0.35111 Eigenvalues --- 0.35374 0.35401 0.35456 0.35490 0.35506 Eigenvalues --- 0.35592 0.35700 0.35831 0.35912 0.36315 Eigenvalues --- 0.37244 0.41097 0.41810 0.41957 0.42402 Eigenvalues --- 0.42697 0.43176 0.44047 0.45470 0.45720 Eigenvalues --- 0.46498 0.46784 0.47104 0.47524 0.47596 Eigenvalues --- 0.47770 0.48448 0.49931 0.50555 0.51993 Eigenvalues --- 0.52964 0.53740 0.55345 0.56590 0.60846 Eigenvalues --- 0.62289 0.64968 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.00609467D-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: 0.78016 0.21984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 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0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 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1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 -0.00000 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0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D86 3.13830 0.00000 0.00000 -0.00000 0.00000 3.13830 D87 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D89 -3.12374 0.00000 0.00000 -0.00000 0.00000 -3.12374 D90 0.01813 0.00000 0.00000 -0.00000 0.00000 0.01814 D91 0.01646 0.00000 0.00000 -0.00000 0.00000 0.01646 D92 -3.12485 0.00000 0.00000 -0.00000 0.00000 -3.12485 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 3.14020 0.00000 -0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.316153D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712744 2.562058 2 9 0 -3.569342 -1.145691 1.730550 3 9 0 -7.009925 -1.112714 -1.440149 4 8 0 -0.873815 0.292666 -1.257344 5 7 0 -2.132538 2.040589 0.733000 6 7 0 1.550748 -1.017050 0.228928 7 7 0 -1.825351 2.744001 -0.379336 8 7 0 -3.487057 3.761032 0.754687 9 7 0 8.663305 0.924605 -1.671477 10 6 0 -1.561679 -0.208914 -0.138301 11 6 0 -0.886408 -1.561315 0.255642 12 6 0 -1.439507 0.801500 1.027098 13 6 0 -3.038334 -0.457161 -0.476491 14 6 0 -0.805053 -2.512157 -0.941738 15 6 0 0.478814 -1.382264 0.865504 16 6 0 -3.969024 -0.908896 0.460822 17 6 0 -3.519365 -0.240520 -1.770139 18 6 0 2.652604 -0.967587 1.054381 19 6 0 -5.304030 -1.136664 0.169152 20 6 0 -4.850824 -0.454935 -2.114211 21 6 0 -3.124101 2.658688 1.393048 22 6 0 2.404560 -1.314523 2.360304 23 6 0 -5.722126 -0.899993 -1.132104 24 6 0 3.949579 -0.565402 0.490626 25 6 0 -2.667953 3.763301 -0.322902 26 6 0 5.112987 -0.515870 1.274667 27 6 0 4.036557 -0.219681 -0.866573 28 6 0 6.325378 -0.133942 0.724826 29 6 0 5.243987 0.163845 -1.428370 30 6 0 6.398400 0.209086 -0.633934 31 6 0 7.646683 0.603436 -1.205770 32 1 0 -1.526332 -2.011771 1.020303 33 1 0 -0.381729 1.026953 1.184748 34 1 0 -1.860907 0.400222 1.948556 35 1 0 -0.152381 -2.098531 -1.711906 36 1 0 -1.796679 -2.676644 -1.370931 37 1 0 -0.403218 -3.478158 -0.625096 38 1 0 -1.073598 1.247748 -1.313431 39 1 0 -2.815784 0.099151 -2.521709 40 1 0 -5.988856 -1.485936 0.932613 41 1 0 -5.210560 -0.283250 -3.122433 42 1 0 -3.537343 2.281111 2.318002 43 1 0 3.087668 -1.359753 3.196369 44 1 0 -2.682459 4.530196 -1.085333 45 1 0 5.078471 -0.778337 2.326732 46 1 0 3.139382 -0.256197 -1.473905 47 1 0 7.217715 -0.099779 1.340613 48 1 0 5.299168 0.429065 -2.478868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074716 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130953 4.813506 7 N 5.929285 4.756347 6.548235 2.772249 1.351461 8 N 7.155228 5.003500 6.401664 4.786113 2.189776 9 N 9.352503 12.864586 15.806781 9.567001 11.116526 10 C 3.860820 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671463 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916585 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661271 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958114 3.845185 6.111473 4.205523 1.341979 22 C 1.711924 6.009376 10.154639 5.139862 5.872831 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141731 5.201616 6.621335 25 C 7.071437 5.396978 6.623932 4.017141 2.090296 26 C 4.702049 8.717073 12.437502 6.550314 7.702371 27 C 4.977344 8.090257 11.097354 4.952470 6.762041 28 C 6.077177 9.997030 13.545310 7.479263 8.732983 29 C 6.294781 9.453488 12.320232 6.121548 7.912446 30 C 6.766916 10.333543 13.497419 7.299366 8.831750 31 C 8.191442 11.725214 14.758599 8.526319 10.072606 32 H 2.767058 2.329901 6.077164 3.305130 4.107511 33 H 3.269245 3.896044 7.443201 2.597141 2.072888 34 H 3.415786 2.314331 6.347022 3.356147 2.059651 35 H 4.385575 4.943080 6.933369 2.538684 5.199125 36 H 4.784620 3.886559 5.443216 3.111491 5.176061 37 H 3.822153 4.584082 7.064574 3.852312 5.940668 38 H 5.207327 4.606856 6.389665 0.977365 2.436767 39 H 6.469604 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865813 3.476938 6.140079 4.881741 2.131563 43 H 2.446002 6.819841 11.113942 6.185418 6.699333 44 H 8.004520 6.397769 7.120062 4.610579 3.131596 45 H 4.432607 8.676120 12.666116 7.030103 7.904743 46 H 4.910271 7.487771 10.185440 4.056340 6.159448 47 H 6.775013 10.844657 14.532185 8.507423 9.611326 48 H 7.118725 9.942310 12.448686 6.294159 8.254899 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963187 2.254247 0.000000 9 N 7.613805 10.723420 12.710740 0.000000 10 C 3.236532 2.974446 4.501665 10.401240 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589683 2.429041 3.609086 10.457737 1.547261 13 C 4.676619 3.424646 4.417047 11.843378 1.535092 14 C 3.025823 5.383726 7.030214 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525700 4.317969 4.703922 12.941567 2.577641 17 C 5.505026 3.702888 4.731619 12.238656 2.548810 18 C 1.377645 5.990285 7.755327 6.865801 4.445025 19 C 6.856082 5.240383 5.256584 14.238090 3.867873 20 C 6.840058 4.732491 5.278714 13.591572 3.844895 21 C 6.059739 2.198949 1.324540 12.302085 3.606846 22 C 2.315221 6.470656 7.940430 7.774371 4.816269 23 C 7.400055 5.387969 5.502787 14.510710 4.332961 24 C 2.454967 6.712585 8.607632 5.395741 5.558471 25 C 6.399509 1.323683 1.353564 11.759008 4.127519 26 C 3.746238 7.842387 9.618890 4.833166 6.829485 27 C 2.831107 6.586561 8.664834 4.833638 5.645418 28 C 4.880869 8.714133 10.557254 3.511223 7.934499 29 C 4.216772 7.598238 9.692092 3.511352 6.936881 30 C 5.074217 8.609338 10.595606 2.591960 7.986441 31 C 6.468752 9.745996 11.737716 1.163423 9.305553 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970859 2.734714 4.159713 9.485839 2.161044 34 H 4.074944 3.303581 3.919787 11.141753 2.194438 35 H 2.799480 5.293835 7.179042 9.319726 2.834256 36 H 4.064366 5.510669 6.987081 11.066643 2.768445 37 H 3.256439 6.387341 7.988726 10.133167 3.502421 38 H 3.794124 1.917404 4.051975 9.748840 1.934172 39 H 5.280010 3.544848 4.959310 11.540093 2.710778 40 H 7.586874 6.078516 5.815611 15.075736 4.730490 41 H 7.581911 5.305513 5.861633 14.001725 4.714329 42 H 6.413327 3.228129 2.153287 12.907822 4.017076 43 H 3.359356 7.332409 8.683966 7.746092 5.836170 44 H 7.100652 2.103225 2.150503 11.919321 4.961067 45 H 4.111276 8.209289 9.820666 5.633535 7.105787 46 H 2.449958 5.903206 8.063154 5.652172 4.887335 47 H 5.847371 9.634436 11.394794 3.494536 8.903755 48 H 4.845004 7.779829 9.937588 3.494976 7.277121 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586049 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585560 7.055349 5.333671 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174472 6.688194 8.337508 6.627278 4.732190 27 C 5.224455 5.883544 7.089615 5.357451 4.124225 28 C 7.366640 7.826868 9.445990 7.699116 5.980001 29 C 6.587398 7.148778 8.359938 6.632397 5.509918 30 C 7.549443 8.033852 9.461534 7.706468 6.310485 31 C 8.923873 9.358620 10.762262 9.011574 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768255 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944152 6.408333 5.626685 43 H 4.947907 5.465535 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831469 8.593237 6.950171 4.863821 46 H 4.571832 5.323529 6.260942 4.575055 3.717457 47 H 8.306025 8.709655 10.421906 8.682943 6.876285 48 H 7.049858 7.605278 8.620258 6.948026 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308990 6.828974 4.544745 4.997708 22 C 6.662967 7.301159 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276797 9.178479 25 C 4.912884 4.341656 7.251658 5.585756 5.076143 26 C 9.126869 9.157738 2.511187 10.493894 10.524531 27 C 8.144098 7.609785 2.482893 9.442466 8.977610 28 C 10.326905 10.156534 3.780588 11.685776 11.535625 29 C 9.465696 8.779331 3.762906 10.747282 10.136986 30 C 10.484840 9.992756 4.273870 11.806899 11.365614 31 C 11.831708 11.212109 5.702387 13.139228 12.575097 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140081 4.492506 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346541 3.010268 5.347816 4.128548 3.849188 37 H 4.527173 4.637218 4.296702 5.489206 5.580191 38 H 4.022758 2.899190 4.939516 5.077404 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803316 7.103958 4.406804 5.371750 43 H 7.581780 8.340969 2.220628 8.923811 9.593780 44 H 5.799100 4.891738 7.954048 6.368647 5.532805 45 H 9.238821 9.539202 2.745819 10.610366 10.881978 46 H 7.395852 6.665352 2.671191 8.646737 8.018284 47 H 11.250415 11.179511 4.655670 12.619095 12.558327 48 H 9.814851 8.872270 4.630204 11.040441 10.194938 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825987 2.538496 9.812598 0.000000 25 C 2.091106 7.662525 5.632857 7.949292 0.000000 26 C 8.828446 3.025233 11.105844 1.403814 9.022559 27 C 8.041513 3.778205 9.785971 1.403238 7.817301 28 C 9.876131 4.409238 12.213819 2.425990 9.857294 29 C 9.176575 4.960038 11.021577 2.426899 8.762245 30 C 10.039284 5.218967 12.181354 2.803782 9.743098 31 C 11.268882 6.623844 13.453281 4.232318 10.823859 32 H 4.950251 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824637 6.131946 4.666651 3.871361 34 H 2.646680 4.615636 5.107841 6.067927 4.137771 35 H 6.411162 4.871910 5.726668 4.901806 6.528286 36 H 6.153649 5.781686 4.315398 6.398611 6.582581 37 H 7.009777 4.634387 5.932518 5.354981 7.593357 38 H 3.677002 5.670903 5.123913 5.636882 3.138650 39 H 4.687388 7.285912 3.372849 7.435451 4.275816 40 H 5.059321 8.515698 2.162760 9.990757 6.337129 41 H 5.779089 9.440020 2.145572 9.850987 5.538663 42 H 1.081144 6.945257 5.176479 8.215592 3.150730 43 H 7.614848 1.080596 9.826471 2.948716 8.471017 44 H 3.136871 8.480030 6.223239 8.510740 1.081498 45 H 8.942432 2.727347 11.341571 2.165877 9.362378 46 H 7.479786 4.044895 8.891435 2.147419 7.155859 47 H 10.703506 5.067725 13.198263 3.408812 10.743236 48 H 9.534905 5.902241 11.182535 3.410022 8.901705 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707915 5.028247 6.822352 6.262749 7.067295 34 H 7.066014 6.564246 8.294463 7.870135 8.655747 35 H 6.256879 4.668176 7.194347 5.858287 7.028503 36 H 7.707894 6.349621 8.765007 7.592276 8.719514 37 H 6.543147 5.512494 7.634138 6.767597 7.736786 38 H 6.934150 5.335421 7.797974 6.410923 7.574384 39 H 8.812272 7.056607 9.703358 8.133848 9.406220 40 H 11.149393 10.263985 12.389973 11.596240 12.600448 41 H 11.223379 9.518515 12.161478 10.600344 11.882886 42 H 9.150949 8.588332 10.278325 9.779053 10.570062 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581303 8.231304 10.303979 9.056006 10.066666 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387451 3.251307 0.000000 34 H 10.019248 2.606013 1.778809 0.000000 35 H 8.269352 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526613 1.776005 37 H 9.044196 2.473664 4.855102 4.877538 1.774104 38 H 8.744714 4.034321 2.601602 3.461029 3.493567 39 H 10.556950 4.320246 4.530261 4.581016 3.546731 40 H 13.959444 4.494253 6.149639 4.650774 6.436862 41 H 13.029524 5.807201 6.601973 6.115737 5.556078 42 H 11.845421 4.914980 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666872 5.398421 5.927468 44 H 11.051023 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863188 7.048899 6.739089 46 H 4.596371 5.574226 4.594903 6.094836 3.779754 47 H 2.676302 8.956376 7.684098 9.112682 8.223819 48 H 2.676193 8.049182 6.786173 8.418408 6.057752 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929345 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420084 7.187054 4.508346 5.357648 4.703176 43 H 6.815518 5.592630 6.667345 8.347189 9.355416 44 H 7.266685 8.339094 3.662639 4.659948 7.155292 45 H 8.033926 6.786105 7.429923 9.305730 11.177208 46 H 5.498533 4.863283 4.476249 6.057076 9.519890 47 H 9.759714 8.564816 8.809407 10.753056 13.285383 48 H 7.824577 7.156820 6.529979 8.121769 11.946753 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485547 7.610401 0.000000 44 H 5.806060 4.167960 9.290793 0.000000 45 H 11.653440 9.142896 2.248912 10.002736 0.000000 46 H 8.511164 8.086727 4.799163 7.546813 4.298550 47 H 13.206607 11.058716 4.699856 11.195326 2.451375 48 H 10.553481 10.223696 6.348142 9.081167 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803569967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3416 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2788 2607. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000425 -0.000003141 -0.000002071 2 9 0.000000283 -0.000002308 -0.000000791 3 9 -0.000000171 0.000001453 -0.000000258 4 8 -0.000000197 0.000001500 0.000000625 5 7 -0.000000015 -0.000000955 0.000002912 6 7 0.000000124 -0.000000262 -0.000001321 7 7 -0.000000184 0.000000372 0.000003821 8 7 -0.000000131 -0.000001094 0.000005305 9 7 -0.000000370 0.000002350 0.000000050 10 6 -0.000000033 0.000000098 0.000000071 11 6 0.000000099 -0.000000397 -0.000001692 12 6 0.000000118 -0.000001327 0.000001304 13 6 -0.000000061 0.000000424 -0.000000011 14 6 -0.000000037 0.000001099 -0.000002859 15 6 0.000000179 -0.000001057 -0.000001668 16 6 0.000000136 -0.000000751 -0.000000447 17 6 -0.000000235 0.000002017 0.000000345 18 6 0.000000213 -0.000001187 -0.000001496 19 6 0.000000071 -0.000000462 -0.000000515 20 6 -0.000000274 0.000002383 0.000000246 21 6 0.000000137 -0.000001941 0.000003828 22 6 0.000000402 -0.000002820 -0.000001887 23 6 -0.000000128 0.000001128 -0.000000176 24 6 0.000000106 -0.000000462 -0.000001148 25 6 -0.000000096 0.000000227 0.000005051 26 6 0.000000063 -0.000001390 -0.000001293 27 6 -0.000000149 0.000001167 -0.000000603 28 6 0.000000069 -0.000000731 -0.000000675 29 6 -0.000000459 0.000001923 -0.000000574 30 6 -0.000000273 0.000000963 -0.000000492 31 6 0.000000293 0.000001936 -0.000000450 32 1 0.000000231 -0.000001347 -0.000002139 33 1 0.000000123 -0.000001504 0.000001437 34 1 0.000000260 -0.000002504 0.000000879 35 1 -0.000000159 0.000002078 -0.000002447 36 1 -0.000000084 0.000001588 -0.000002922 37 1 0.000000055 0.000000726 -0.000004111 38 1 -0.000000236 0.000001538 0.000001800 39 1 -0.000000373 0.000002971 0.000000649 40 1 0.000000192 -0.000001427 -0.000000855 41 1 -0.000000439 0.000003605 0.000000518 42 1 0.000000226 -0.000003023 0.000003423 43 1 0.000000509 -0.000003834 -0.000002003 44 1 -0.000000353 0.000001223 0.000006077 45 1 0.000000382 -0.000002661 -0.000001588 46 1 -0.000000171 0.000001921 -0.000000655 47 1 0.000000257 -0.000001356 -0.000001047 48 1 -0.000000326 0.000003249 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000044 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 22 23 24 25 26 27 28 59 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00225 0.00331 0.00368 0.00468 Eigenvalues --- 0.00532 0.00986 0.01215 0.01402 0.01493 Eigenvalues --- 0.01791 0.01821 0.01966 0.02048 0.02062 Eigenvalues --- 0.02127 0.02151 0.02160 0.02169 0.02178 Eigenvalues --- 0.02187 0.02200 0.02203 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02463 Eigenvalues --- 0.02506 0.02773 0.02951 0.03864 0.04680 Eigenvalues --- 0.04795 0.04921 0.05096 0.05528 0.05595 Eigenvalues --- 0.05669 0.05694 0.05890 0.05941 0.06766 Eigenvalues --- 0.06909 0.08036 0.08909 0.09296 0.12357 Eigenvalues --- 0.13730 0.14361 0.15146 0.15903 0.15960 Eigenvalues --- 0.15998 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16059 0.16098 0.16300 0.16333 0.17090 Eigenvalues --- 0.17885 0.18683 0.19870 0.20403 0.21901 Eigenvalues --- 0.22499 0.22737 0.23128 0.23651 0.23966 Eigenvalues --- 0.24215 0.24245 0.24790 0.24895 0.24991 Eigenvalues --- 0.25050 0.25721 0.25829 0.26274 0.26428 Eigenvalues --- 0.27545 0.28476 0.29005 0.29761 0.30656 Eigenvalues --- 0.31729 0.32831 0.33601 0.34390 0.34445 Eigenvalues --- 0.34500 0.34539 0.34683 0.34830 0.35096 Eigenvalues --- 0.35375 0.35401 0.35456 0.35489 0.35506 Eigenvalues --- 0.35592 0.35701 0.35841 0.35916 0.36321 Eigenvalues --- 0.37250 0.41261 0.41745 0.41947 0.42414 Eigenvalues --- 0.42701 0.43157 0.44081 0.45516 0.45720 Eigenvalues --- 0.46503 0.46775 0.47156 0.47525 0.47597 Eigenvalues --- 0.47768 0.48466 0.49919 0.50688 0.51984 Eigenvalues --- 0.52978 0.53714 0.55362 0.56588 0.60904 Eigenvalues --- 0.62275 0.64947 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.37490580D-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: 0.26068 0.73932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 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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=-2.301845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712737 2.562060 2 9 0 -3.569344 -1.145694 1.730548 3 9 0 -7.009922 -1.112718 -1.440155 4 8 0 -0.873814 0.292670 -1.257341 5 7 0 -2.132542 2.040589 0.733004 6 7 0 1.550749 -1.017048 0.228929 7 7 0 -1.825354 2.744003 -0.379331 8 7 0 -3.487064 3.761031 0.754690 9 7 0 8.663308 0.924593 -1.671482 10 6 0 -1.561679 -0.208912 -0.138299 11 6 0 -0.886407 -1.561313 0.255643 12 6 0 -1.439510 0.801501 1.027101 13 6 0 -3.038333 -0.457160 -0.476491 14 6 0 -0.805051 -2.512154 -0.941737 15 6 0 0.478814 -1.382260 0.865506 16 6 0 -3.969024 -0.908898 0.460820 17 6 0 -3.519363 -0.240518 -1.770140 18 6 0 2.652605 -0.967584 1.054381 19 6 0 -5.304030 -1.136668 0.169148 20 6 0 -4.850821 -0.454935 -2.114214 21 6 0 -3.124108 2.658686 1.393050 22 6 0 2.404560 -1.314517 2.360305 23 6 0 -5.722124 -0.899995 -1.132109 24 6 0 3.949580 -0.565402 0.490625 25 6 0 -2.667958 3.763302 -0.322898 26 6 0 5.112989 -0.515869 1.274667 27 6 0 4.036559 -0.219685 -0.866575 28 6 0 6.325380 -0.133943 0.724824 29 6 0 5.243989 0.163839 -1.428373 30 6 0 6.398403 0.209081 -0.633937 31 6 0 7.646685 0.603427 -1.205774 32 1 0 -1.526331 -2.011769 1.020304 33 1 0 -0.381733 1.026955 1.184753 34 1 0 -1.860911 0.400222 1.948559 35 1 0 -0.152380 -2.098527 -1.711905 36 1 0 -1.796677 -2.676642 -1.370930 37 1 0 -0.403215 -3.478154 -0.625095 38 1 0 -1.073598 1.247752 -1.313427 39 1 0 -2.815782 0.099155 -2.521708 40 1 0 -5.988856 -1.485942 0.932608 41 1 0 -5.210557 -0.283249 -3.122435 42 1 0 -3.537351 2.281108 2.318002 43 1 0 3.087669 -1.359745 3.196370 44 1 0 -2.682463 4.530198 -1.085327 45 1 0 5.078471 -0.778332 2.326732 46 1 0 3.139384 -0.256202 -1.473907 47 1 0 7.217717 -0.099779 1.340611 48 1 0 5.299171 0.429055 -2.478871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610024 4.273436 6.297647 0.000000 5 N 5.074713 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337299 8.722390 3.130953 4.813509 7 N 5.929282 4.756348 6.548236 2.772249 1.351461 8 N 7.155225 5.003501 6.401664 4.786113 2.189776 9 N 9.352503 12.864590 15.806781 9.567003 11.116536 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671461 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420148 2.919261 14 C 3.916587 4.080396 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840274 3.023487 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261115 9.980391 4.400901 5.661274 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958111 3.845185 6.111472 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139859 5.872831 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642537 11.141731 5.201616 6.621340 25 C 7.071434 5.396979 6.623933 4.017141 2.090296 26 C 4.702049 8.717075 12.437502 6.550314 7.702376 27 C 4.977344 8.090260 11.097354 4.952471 6.762049 28 C 6.077177 9.997033 13.545310 7.479263 8.732989 29 C 6.294781 9.453491 12.320231 6.121550 7.912456 30 C 6.766916 10.333546 13.497419 7.299367 8.831759 31 C 8.191442 11.725218 14.758599 8.526321 10.072615 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269240 3.896045 7.443201 2.597141 2.072888 34 H 3.415784 2.314331 6.347022 3.356147 2.059651 35 H 4.385576 4.943078 6.933366 2.538684 5.199125 36 H 4.784621 3.886556 5.443213 3.111493 5.176061 37 H 3.822155 4.584081 7.064573 3.852313 5.940668 38 H 5.207323 4.606856 6.389666 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850861 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865811 3.476938 6.140077 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185416 6.699332 44 H 8.004516 6.397770 7.120064 4.610579 3.131596 45 H 4.432607 8.676122 12.666117 7.030102 7.904746 46 H 4.910271 7.487774 10.185439 4.056343 6.159456 47 H 6.775013 10.844661 14.532186 8.507423 9.611332 48 H 7.118725 9.942314 12.448686 6.294163 8.254910 6 7 8 9 10 6 N 0.000000 7 N 5.090536 0.000000 8 N 6.963191 2.254247 0.000000 9 N 7.613805 10.723429 12.710753 0.000000 10 C 3.236533 2.974447 4.501665 10.401243 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589687 2.429041 3.609086 10.457746 1.547261 13 C 4.676619 3.424647 4.417047 11.843380 1.535092 14 C 3.025821 5.383726 7.030214 10.099188 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525700 4.317970 4.703922 12.941570 2.577641 17 C 5.505026 3.702889 4.731617 12.238656 2.548810 18 C 1.377645 5.990286 7.755330 6.865801 4.445026 19 C 6.856083 5.240384 5.256584 14.238091 3.867873 20 C 6.840058 4.732492 5.278713 13.591571 3.844895 21 C 6.059743 2.198949 1.324540 12.302097 3.606845 22 C 2.315221 6.470655 7.940430 7.774371 4.816268 23 C 7.400054 5.387970 5.502787 14.510710 4.332961 24 C 2.454967 6.712589 8.607638 5.395741 5.558472 25 C 6.399511 1.323683 1.353564 11.759019 4.127519 26 C 3.746238 7.842389 9.618896 4.833166 6.829486 27 C 2.831107 6.586568 8.664843 4.833638 5.645421 28 C 4.880869 8.714138 10.557262 3.511224 7.934501 29 C 4.216772 7.598247 9.692103 3.511352 6.936884 30 C 5.074217 8.609345 10.595617 2.591960 7.986443 31 C 6.468752 9.746004 11.737728 1.163423 9.305556 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970864 2.734713 4.159713 9.485848 2.161044 34 H 4.074949 3.303581 3.919787 11.141762 2.194438 35 H 2.799479 5.293836 7.179041 9.319723 2.834256 36 H 4.064365 5.510670 6.987081 11.066640 2.768446 37 H 3.256436 6.387341 7.988725 10.133161 3.502421 38 H 3.794124 1.917404 4.051975 9.748845 1.934172 39 H 5.280010 3.544848 4.959308 11.540093 2.710778 40 H 7.586875 6.078517 5.815612 15.075738 4.730490 41 H 7.581910 5.305513 5.861631 14.001724 4.714329 42 H 6.413332 3.228129 2.153287 12.907835 4.017076 43 H 3.359356 7.332406 8.683966 7.746092 5.836169 44 H 7.100654 2.103225 2.150503 11.919333 4.961067 45 H 4.111276 8.209289 9.820669 5.633536 7.105788 46 H 2.449958 5.903215 8.063164 5.652173 4.887338 47 H 5.847371 9.634440 11.394801 3.494536 8.903757 48 H 4.845004 7.779840 9.937601 3.494976 7.277125 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458230 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586049 6.197384 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585564 7.055350 5.333669 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174472 6.688198 8.337508 6.627277 4.732190 27 C 5.224455 5.883551 7.089617 5.357449 4.124225 28 C 7.366640 7.826873 9.445991 7.699114 5.980001 29 C 6.587398 7.148785 8.359939 6.632394 5.509918 30 C 7.549443 8.033859 9.461535 7.706465 6.310485 31 C 8.923873 9.358628 10.762264 9.011571 7.720850 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626686 43 H 4.947907 5.465535 7.199477 5.797003 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831471 8.593237 6.950170 4.863821 46 H 4.571832 5.323537 6.260943 4.575051 3.717457 47 H 8.306025 8.709660 10.421907 8.682942 6.876285 48 H 7.049858 7.605286 8.620260 6.948023 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828978 4.544745 4.997707 22 C 6.662968 7.301159 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810360 1.470278 9.276798 9.178478 25 C 4.912885 4.341656 7.251660 5.585757 5.076143 26 C 9.126871 9.157738 2.511187 10.493895 10.524530 27 C 8.144100 7.609785 2.482893 9.442467 8.977610 28 C 10.326907 10.156533 3.780587 11.685777 11.535625 29 C 9.465698 8.779332 3.762906 10.747283 10.136985 30 C 10.484842 9.992756 4.273870 11.806901 11.365614 31 C 11.831711 11.212110 5.702387 13.139230 12.575097 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492506 3.633509 5.471903 5.749081 34 H 2.893320 4.121860 4.800236 4.169340 5.116344 35 H 4.550025 3.846059 4.098696 5.568037 4.993856 36 H 3.346538 3.010268 5.347815 4.128545 3.849188 37 H 4.527172 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103963 4.406803 5.371747 43 H 7.581781 8.340969 2.220628 8.923813 9.593780 44 H 5.799101 4.891738 7.954050 6.368648 5.532805 45 H 9.238823 9.539201 2.745819 10.610367 10.881978 46 H 7.395853 6.665352 2.671191 8.646738 8.018283 47 H 11.250417 11.179511 4.655670 12.619096 12.558327 48 H 9.814853 8.872270 4.630204 11.040442 10.194938 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825993 2.538496 9.812598 0.000000 25 C 2.091106 7.662523 5.632858 7.949296 0.000000 26 C 8.828452 3.025233 11.105845 1.403814 9.022563 27 C 8.041522 3.778205 9.785971 1.403238 7.817309 28 C 9.876139 4.409238 12.213819 2.425990 9.857300 29 C 9.176586 4.960038 11.021577 2.426899 8.762255 30 C 10.039295 5.218967 12.181354 2.803782 9.743107 31 C 11.268893 6.623844 13.453281 4.232318 10.823869 32 H 4.950250 4.211136 4.844957 5.688421 6.038125 33 H 3.197898 3.824636 6.131946 4.666657 3.871360 34 H 2.646680 4.615638 5.107841 6.067933 4.137771 35 H 6.411161 4.871911 5.726665 4.901805 6.528286 36 H 6.153647 5.781687 4.315396 6.398609 6.582581 37 H 7.009777 4.634387 5.932517 5.354978 7.593357 38 H 3.677002 5.670901 5.123914 5.636883 3.138650 39 H 4.687386 7.285910 3.372849 7.435450 4.275815 40 H 5.059321 8.515700 2.162760 9.990759 6.337130 41 H 5.779088 9.440019 2.145572 9.850986 5.538663 42 H 1.081144 6.945259 5.176477 8.215599 3.150730 43 H 7.614848 1.080596 9.826472 2.948716 8.471015 44 H 3.136871 8.480028 6.223240 8.510744 1.081498 45 H 8.942436 2.727347 11.341571 2.165877 9.362379 46 H 7.479795 4.044895 8.891435 2.147419 7.155868 47 H 10.703514 5.067725 13.198264 3.408812 10.743241 48 H 9.534917 5.902241 11.182535 3.410022 8.901717 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707920 5.028256 6.822358 6.262758 7.067304 34 H 7.066019 6.564253 8.294469 7.870143 8.655754 35 H 6.256878 4.668173 7.194345 5.858284 7.028500 36 H 7.707893 6.349619 8.765005 7.592274 8.719512 37 H 6.543144 5.512488 7.634135 6.767591 7.736781 38 H 6.934150 5.335424 7.797975 6.410927 7.574387 39 H 8.812271 7.056607 9.703357 8.133848 9.406219 40 H 11.149394 10.263986 12.389975 11.596241 12.600450 41 H 11.223378 9.518513 12.161477 10.600343 11.882885 42 H 9.150957 8.588342 10.278334 9.779064 10.570073 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581306 8.231312 10.303984 9.056016 10.066674 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387460 3.251306 0.000000 34 H 10.019256 2.606012 1.778809 0.000000 35 H 8.269350 3.059450 4.267537 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044191 2.473664 4.855103 4.877538 1.774104 38 H 8.744718 4.034321 2.601602 3.461029 3.493567 39 H 10.556950 4.320247 4.530261 4.581015 3.546730 40 H 13.959446 4.494254 6.149639 4.650774 6.436860 41 H 13.029523 5.807202 6.601973 6.115737 5.556076 42 H 11.845433 4.914979 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666871 5.398422 5.927468 44 H 11.051034 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863191 7.048903 6.739088 46 H 4.596371 5.574226 4.594913 6.094843 3.779750 47 H 2.676302 8.956376 7.684104 9.112688 8.223818 48 H 2.676193 8.049181 6.786184 8.418417 6.057748 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172997 4.713254 2.411311 0.000000 40 H 4.929342 6.131454 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767694 2.498410 4.300651 42 H 6.420082 7.187053 4.508346 5.357646 4.703175 43 H 6.815518 5.592631 6.667342 8.347187 9.355418 44 H 7.266686 8.339094 3.662639 4.659947 7.155294 45 H 8.033925 6.786104 7.429921 9.305729 11.177210 46 H 5.498530 4.863277 4.476254 6.057076 9.519891 47 H 9.759712 8.564813 8.809408 10.753055 13.285386 48 H 7.824573 7.156813 6.529985 8.121769 11.946755 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485547 7.610403 0.000000 44 H 5.806060 4.167960 9.290790 0.000000 45 H 11.653439 9.142902 2.248912 10.002737 0.000000 46 H 8.511162 8.086736 4.799163 7.546822 4.298550 47 H 13.206606 11.058725 4.699856 11.195331 2.451375 48 H 10.553479 10.223709 6.348142 9.081179 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802221412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000442 -0.000003147 -0.000002112 2 9 0.000000291 -0.000002302 -0.000000784 3 9 -0.000000160 0.000001461 -0.000000247 4 8 -0.000000194 0.000001484 0.000000602 5 7 0.000000014 -0.000001017 0.000002951 6 7 0.000000061 -0.000000248 -0.000001365 7 7 -0.000000179 0.000000373 0.000003744 8 7 -0.000000055 -0.000001100 0.000005266 9 7 -0.000000245 0.000002405 -0.000000001 10 6 -0.000000014 0.000000079 0.000000086 11 6 0.000000103 -0.000000379 -0.000001680 12 6 0.000000118 -0.000001355 0.000001310 13 6 -0.000000047 0.000000436 -0.000000016 14 6 -0.000000032 0.000001099 -0.000002860 15 6 0.000000168 -0.000001074 -0.000001647 16 6 0.000000103 -0.000000758 -0.000000430 17 6 -0.000000246 0.000002007 0.000000323 18 6 0.000000189 -0.000001205 -0.000001443 19 6 0.000000071 -0.000000450 -0.000000521 20 6 -0.000000284 0.000002377 0.000000252 21 6 0.000000093 -0.000001859 0.000003825 22 6 0.000000388 -0.000002844 -0.000001837 23 6 -0.000000128 0.000001131 -0.000000176 24 6 0.000000101 -0.000000464 -0.000001156 25 6 -0.000000188 0.000000256 0.000005119 26 6 0.000000227 -0.000001377 -0.000001262 27 6 -0.000000083 0.000001217 -0.000000748 28 6 0.000000128 -0.000000630 -0.000001042 29 6 -0.000000132 0.000001954 -0.000000386 30 6 -0.000000059 0.000001035 -0.000000571 31 6 -0.000000389 0.000001712 -0.000000147 32 1 0.000000231 -0.000001343 -0.000002143 33 1 0.000000128 -0.000001499 0.000001434 34 1 0.000000262 -0.000002498 0.000000873 35 1 -0.000000159 0.000002077 -0.000002447 36 1 -0.000000087 0.000001589 -0.000002923 37 1 0.000000053 0.000000728 -0.000004109 38 1 -0.000000245 0.000001546 0.000001809 39 1 -0.000000365 0.000002964 0.000000641 40 1 0.000000193 -0.000001420 -0.000000855 41 1 -0.000000437 0.000003603 0.000000514 42 1 0.000000239 -0.000003024 0.000003432 43 1 0.000000516 -0.000003835 -0.000001999 44 1 -0.000000346 0.000001200 0.000006081 45 1 0.000000363 -0.000002679 -0.000001560 46 1 -0.000000209 0.000001914 -0.000000653 47 1 0.000000177 -0.000001375 -0.000001046 48 1 -0.000000379 0.000003237 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000016 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 22 23 24 25 26 27 60 DE= 2.55D-11 DEPred=-2.30D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00232 0.00330 0.00334 0.00475 Eigenvalues --- 0.00527 0.00987 0.01213 0.01403 0.01493 Eigenvalues --- 0.01788 0.01814 0.01967 0.02047 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02186 0.02200 0.02203 0.02228 0.02234 Eigenvalues --- 0.02241 0.02261 0.02268 0.02282 0.02463 Eigenvalues --- 0.02506 0.02769 0.02963 0.03864 0.04496 Eigenvalues --- 0.04741 0.04893 0.05089 0.05534 0.05594 Eigenvalues --- 0.05670 0.05692 0.05894 0.05940 0.06761 Eigenvalues --- 0.06835 0.08043 0.08907 0.09295 0.12355 Eigenvalues --- 0.13616 0.14178 0.15126 0.15910 0.15957 Eigenvalues --- 0.15998 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16059 0.16094 0.16294 0.16332 0.17077 Eigenvalues --- 0.17881 0.18658 0.19875 0.20298 0.21893 Eigenvalues --- 0.22499 0.22731 0.23130 0.23638 0.23963 Eigenvalues --- 0.24192 0.24228 0.24799 0.24886 0.24991 Eigenvalues --- 0.25050 0.25753 0.25830 0.26280 0.26424 Eigenvalues --- 0.27548 0.28474 0.29026 0.29753 0.30637 Eigenvalues --- 0.31723 0.32817 0.33619 0.34377 0.34446 Eigenvalues --- 0.34499 0.34539 0.34679 0.34825 0.35108 Eigenvalues --- 0.35377 0.35401 0.35457 0.35490 0.35507 Eigenvalues --- 0.35591 0.35697 0.35835 0.35913 0.36331 Eigenvalues --- 0.37271 0.41266 0.41666 0.42115 0.42408 Eigenvalues --- 0.42708 0.43201 0.44059 0.45481 0.45726 Eigenvalues --- 0.46493 0.46779 0.47164 0.47524 0.47600 Eigenvalues --- 0.47771 0.48453 0.49922 0.50721 0.51947 Eigenvalues --- 0.52987 0.53723 0.55389 0.56587 0.60950 Eigenvalues --- 0.62275 0.65016 1.25685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.15900303D-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= 4.93507487D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 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0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.107591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712740 2.562055 2 9 0 -3.569342 -1.145699 1.730546 3 9 0 -7.009924 -1.112713 -1.440154 4 8 0 -0.873816 0.292674 -1.257342 5 7 0 -2.132543 2.040587 0.733010 6 7 0 1.550750 -1.017049 0.228924 7 7 0 -1.825357 2.744005 -0.379324 8 7 0 -3.487066 3.761028 0.754703 9 7 0 8.663313 0.924586 -1.671479 10 6 0 -1.561680 -0.208912 -0.138300 11 6 0 -0.886407 -1.561313 0.255637 12 6 0 -1.439510 0.801499 1.027102 13 6 0 -3.038334 -0.457159 -0.476492 14 6 0 -0.805051 -2.512150 -0.941746 15 6 0 0.478815 -1.382262 0.865500 16 6 0 -3.969024 -0.908899 0.460819 17 6 0 -3.519365 -0.240513 -1.770139 18 6 0 2.652604 -0.967584 1.054378 19 6 0 -5.304030 -1.136667 0.169148 20 6 0 -4.850824 -0.454928 -2.114213 21 6 0 -3.124107 2.658682 1.393059 22 6 0 2.404559 -1.314519 2.360301 23 6 0 -5.722125 -0.899991 -1.132108 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667961 3.763303 -0.322886 26 6 0 5.112982 -0.515837 1.274674 27 6 0 4.036568 -0.219717 -0.866585 28 6 0 6.325374 -0.133914 0.724832 29 6 0 5.244000 0.163804 -1.428381 30 6 0 6.398405 0.209077 -0.633936 31 6 0 7.646689 0.603422 -1.205772 32 1 0 -1.526330 -2.011772 1.020297 33 1 0 -0.381732 1.026953 1.184754 34 1 0 -1.860909 0.400217 1.948560 35 1 0 -0.152379 -2.098520 -1.711913 36 1 0 -1.796677 -2.676637 -1.370940 37 1 0 -0.403214 -3.478151 -0.625107 38 1 0 -1.073600 1.247756 -1.313425 39 1 0 -2.815784 0.099162 -2.521707 40 1 0 -5.988855 -1.485944 0.932607 41 1 0 -5.210560 -0.283239 -3.122433 42 1 0 -3.537349 2.281101 2.318012 43 1 0 3.087668 -1.359750 3.196366 44 1 0 -2.682468 4.530201 -1.085313 45 1 0 5.078457 -0.778272 2.326746 46 1 0 3.139399 -0.256258 -1.473923 47 1 0 7.217705 -0.099724 1.340627 48 1 0 5.299188 0.428995 -2.478886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074710 3.634816 6.201193 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130955 4.813510 7 N 5.929279 4.756347 6.548234 2.772249 1.351461 8 N 7.155221 5.003500 6.401662 4.786113 2.189776 9 N 9.352503 12.864592 15.806785 9.567008 11.116543 10 C 3.860817 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841149 12 C 3.671458 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420147 2.919261 14 C 3.916588 4.080397 6.380226 2.823361 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261114 9.980391 4.400902 5.661272 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958107 3.845184 6.111472 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139859 5.872828 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642536 11.141732 5.201618 6.621341 25 C 7.071431 5.396978 6.623930 4.017142 2.090296 26 C 4.702049 8.717069 12.437500 6.550308 7.702358 27 C 4.977344 8.090266 11.097361 4.952485 6.762071 28 C 6.077177 9.997029 13.545309 7.479260 8.732976 29 C 6.294781 9.453498 12.320239 6.121563 7.912478 30 C 6.766916 10.333547 13.497423 7.299371 8.831763 31 C 8.191442 11.725219 14.758603 8.526326 10.072621 32 H 2.767058 2.329901 6.077165 3.305130 4.107510 33 H 3.269238 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943079 6.933368 2.538684 5.199125 36 H 4.784622 3.886558 5.443215 3.111492 5.176061 37 H 3.822157 4.584082 7.064575 3.852312 5.940668 38 H 5.207322 4.606856 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865806 3.476937 6.140078 4.881741 2.131563 43 H 2.446002 6.819841 11.113942 6.185416 6.699329 44 H 8.004514 6.397769 7.120060 4.610580 3.131596 45 H 4.432606 8.676111 12.666110 7.030090 7.904713 46 H 4.910273 7.487786 10.185451 4.056368 6.159498 47 H 6.775012 10.844653 14.532182 8.507416 9.611309 48 H 7.118726 9.942324 12.448697 6.294182 8.254945 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963192 2.254247 0.000000 9 N 7.613806 10.723439 12.710762 0.000000 10 C 3.236534 2.974447 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589687 2.429041 3.609086 10.457749 1.547261 13 C 4.676620 3.424646 4.417047 11.843384 1.535092 14 C 3.025821 5.383726 7.030214 10.099187 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525701 4.317969 4.703921 12.941573 2.577641 17 C 5.505027 3.702888 4.731618 12.238662 2.548809 18 C 1.377645 5.990286 7.755329 6.865801 4.445026 19 C 6.856084 5.240382 5.256582 14.238095 3.867873 20 C 6.840059 4.732490 5.278712 13.591577 3.844895 21 C 6.059743 2.198949 1.324540 12.302104 3.606845 22 C 2.315221 6.470653 7.940426 7.774371 4.816267 23 C 7.400055 5.387968 5.502786 14.510715 4.332961 24 C 2.454967 6.712591 8.607639 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759030 4.127519 26 C 3.746239 7.842373 9.618875 4.833165 6.829480 27 C 2.831108 6.586595 8.664870 4.833638 5.645431 28 C 4.880870 8.714125 10.557245 3.511223 7.934496 29 C 4.216773 7.598273 9.692130 3.511351 6.936894 30 C 5.074217 8.609352 10.595622 2.591960 7.986446 31 C 6.468752 9.746013 11.737736 1.163423 9.305560 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970865 2.734714 4.159713 9.485852 2.161044 34 H 4.074948 3.303581 3.919787 11.141763 2.194438 35 H 2.799478 5.293836 7.179042 9.319723 2.834256 36 H 4.064365 5.510669 6.987081 11.066640 2.768445 37 H 3.256435 6.387341 7.988726 10.133159 3.502421 38 H 3.794126 1.917405 4.051975 9.748852 1.934172 39 H 5.280011 3.544848 4.959309 11.540099 2.710778 40 H 7.586875 6.078515 5.815610 15.075741 4.730490 41 H 7.581911 5.305512 5.861631 14.001731 4.714329 42 H 6.413332 3.228129 2.153287 12.907839 4.017076 43 H 3.359356 7.332405 8.683963 7.746091 5.836168 44 H 7.100657 2.103225 2.150503 11.919345 4.961067 45 H 4.111276 8.209257 9.820629 5.633535 7.105775 46 H 2.449959 5.903263 8.063212 5.652172 4.887358 47 H 5.847371 9.634417 11.394772 3.494535 8.903749 48 H 4.845004 7.779882 9.937645 3.494976 7.277140 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458228 5.915309 4.280838 2.221035 19 C 4.438829 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439539 22 C 3.914202 4.586046 6.197382 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585564 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688184 8.337504 6.627284 4.732190 27 C 5.224456 5.883567 7.089626 5.357441 4.124226 28 C 7.366640 7.826863 9.445988 7.699120 5.980001 29 C 6.587399 7.148801 8.359949 6.632387 5.509918 30 C 7.549444 8.033861 9.461538 7.706465 6.310485 31 C 8.923873 9.358631 10.762267 9.011571 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408333 5.626685 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831445 8.593227 6.950183 4.863821 46 H 4.571833 5.323569 6.260959 4.575035 3.717458 47 H 8.306026 8.709642 10.421901 8.682951 6.876285 48 H 7.049859 7.605311 8.620274 6.948011 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308989 6.828976 4.544744 4.997707 22 C 6.662967 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810362 1.470278 9.276799 9.178480 25 C 4.912884 4.341655 7.251659 5.585755 5.076141 26 C 9.126866 9.157735 2.511187 10.493891 10.524527 27 C 8.144107 7.609795 2.482893 9.442474 8.977618 28 C 10.326903 10.156532 3.780587 11.685775 11.535624 29 C 9.465705 8.779342 3.762906 10.747290 10.136994 30 C 10.484844 9.992760 4.273870 11.806903 11.365618 31 C 11.831713 11.212114 5.702387 13.139233 12.575102 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633507 5.471903 5.749081 34 H 2.893320 4.121860 4.800234 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346540 3.010268 5.347816 4.128547 3.849189 37 H 4.527173 4.637219 4.296702 5.489206 5.580192 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716397 4.803315 7.103960 4.406803 5.371748 43 H 7.581780 8.340968 2.220628 8.923811 9.593779 44 H 5.799100 4.891737 7.954050 6.368646 5.532803 45 H 9.238813 9.539193 2.745819 10.610359 10.881970 46 H 7.395867 6.665368 2.671191 8.646750 8.018297 47 H 11.250410 11.179506 4.655670 12.619091 12.558323 48 H 9.814865 8.872285 4.630204 11.040453 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.825993 2.538496 9.812600 0.000000 25 C 2.091106 7.662521 5.632856 7.949298 0.000000 26 C 8.828432 3.025232 11.105842 1.403814 9.022544 27 C 8.041545 3.778205 9.785979 1.403238 7.817338 28 C 9.876123 4.409237 12.213818 2.425990 9.857286 29 C 9.176609 4.960038 11.021585 2.426899 8.762285 30 C 10.039299 5.218966 12.181358 2.803782 9.743114 31 C 11.268898 6.623843 13.453285 4.232318 10.823879 32 H 4.950251 4.211136 4.844957 5.688421 6.038125 33 H 3.197898 3.824634 6.131946 4.666656 3.871360 34 H 2.646680 4.615633 5.107841 6.067931 4.137770 35 H 6.411162 4.871912 5.726667 4.901806 6.528286 36 H 6.153648 5.781688 4.315397 6.398610 6.582581 37 H 7.009777 4.634389 5.932518 5.354978 7.593357 38 H 3.677002 5.670901 5.123913 5.636886 3.138650 39 H 4.687387 7.285910 3.372849 7.435452 4.275815 40 H 5.059320 8.515698 2.162760 9.990759 6.337128 41 H 5.779088 9.440019 2.145572 9.850988 5.538662 42 H 1.081144 6.945253 5.176477 8.215598 3.150730 43 H 7.614844 1.080596 9.826470 2.948716 8.471013 44 H 3.136871 8.480027 6.223238 8.510747 1.081498 45 H 8.942398 2.727346 11.341564 2.165877 9.362342 46 H 7.479837 4.044896 8.891448 2.147419 7.155919 47 H 10.703487 5.067724 13.198259 3.408812 10.743214 48 H 9.534955 5.902241 11.182547 3.410022 8.901764 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707904 5.028275 6.822346 6.262775 7.067306 34 H 7.066005 6.564266 8.294458 7.870156 8.655755 35 H 6.256886 4.668165 7.194352 5.858277 7.028501 36 H 7.707899 6.349612 8.765011 7.592268 8.719512 37 H 6.543156 5.512474 7.634145 6.767578 7.736780 38 H 6.934141 5.335444 7.797969 6.410947 7.574393 39 H 8.812268 7.056618 9.703356 8.133859 9.406224 40 H 11.149390 10.263992 12.389972 11.596248 12.600452 41 H 11.223376 9.518522 12.161477 10.600353 11.882890 42 H 9.150936 8.588362 10.278318 9.779084 10.570075 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581288 8.231343 10.303970 9.056048 10.066683 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387463 3.251307 0.000000 34 H 10.019258 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044189 2.473664 4.855103 4.877538 1.774104 38 H 8.744724 4.034321 2.601602 3.461029 3.493567 39 H 10.556956 4.320246 4.530260 4.581016 3.546731 40 H 13.959448 4.494254 6.149639 4.650774 6.436862 41 H 13.029528 5.807202 6.601973 6.115737 5.556078 42 H 11.845437 4.914979 3.579816 2.546502 6.846853 43 H 6.634571 5.142896 4.666869 5.398418 5.927469 44 H 11.051045 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863160 7.048877 6.739101 46 H 4.596370 5.574225 4.594949 6.094869 3.779732 47 H 2.676302 8.956377 7.684083 9.112670 8.223827 48 H 2.676193 8.049181 6.786211 8.418437 6.057736 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929344 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420083 7.187053 4.508347 5.357648 4.703175 43 H 6.815519 5.592633 6.667342 8.347187 9.355416 44 H 7.266685 8.339094 3.662640 4.659947 7.155291 45 H 8.033937 6.786126 7.429902 9.305721 11.177201 46 H 5.498516 4.863249 4.476291 6.057093 9.519902 47 H 9.759721 8.564829 8.809395 10.753050 13.285380 48 H 7.824563 7.156792 6.530015 8.121785 11.946765 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485546 7.610397 0.000000 44 H 5.806058 4.167960 9.290789 0.000000 45 H 11.653432 9.142864 2.248910 10.002699 0.000000 46 H 8.511176 8.086774 4.799164 7.546876 4.298550 47 H 13.206603 11.058698 4.699855 11.195303 2.451375 48 H 10.553493 10.223742 6.348142 9.081231 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801447812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2520 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000455 -0.000003138 -0.000002099 2 9 0.000000305 -0.000002310 -0.000000769 3 9 -0.000000121 0.000001463 -0.000000241 4 8 -0.000000179 0.000001482 0.000000601 5 7 0.000000152 -0.000001199 0.000002904 6 7 0.000000044 -0.000000235 -0.000001378 7 7 -0.000000157 0.000000382 0.000003738 8 7 0.000000057 -0.000001091 0.000005071 9 7 -0.000000322 0.000002375 0.000000031 10 6 0.000000024 0.000000114 0.000000064 11 6 0.000000131 -0.000000401 -0.000001670 12 6 0.000000115 -0.000001336 0.000001303 13 6 -0.000000020 0.000000437 0.000000037 14 6 -0.000000035 0.000001102 -0.000002860 15 6 0.000000184 -0.000001062 -0.000001652 16 6 0.000000042 -0.000000769 -0.000000421 17 6 -0.000000293 0.000002014 0.000000248 18 6 0.000000172 -0.000001243 -0.000001410 19 6 0.000000077 -0.000000447 -0.000000544 20 6 -0.000000292 0.000002371 0.000000270 21 6 0.000000009 -0.000001705 0.000003801 22 6 0.000000381 -0.000002825 -0.000001845 23 6 -0.000000147 0.000001127 -0.000000173 24 6 0.000000093 -0.000000476 -0.000001114 25 6 -0.000000370 0.000000320 0.000005310 26 6 0.000000270 -0.000001368 -0.000001248 27 6 -0.000000164 0.000001208 -0.000000763 28 6 0.000000090 -0.000000672 -0.000000949 29 6 -0.000000206 0.000001972 -0.000000462 30 6 -0.000000132 0.000000991 -0.000000463 31 6 -0.000000071 0.000001817 -0.000000295 32 1 0.000000216 -0.000001345 -0.000002139 33 1 0.000000130 -0.000001500 0.000001433 34 1 0.000000249 -0.000002506 0.000000888 35 1 -0.000000158 0.000002079 -0.000002446 36 1 -0.000000096 0.000001587 -0.000002926 37 1 0.000000052 0.000000727 -0.000004106 38 1 -0.000000250 0.000001549 0.000001812 39 1 -0.000000356 0.000002966 0.000000643 40 1 0.000000199 -0.000001419 -0.000000859 41 1 -0.000000431 0.000003603 0.000000518 42 1 0.000000220 -0.000003068 0.000003487 43 1 0.000000512 -0.000003832 -0.000002012 44 1 -0.000000326 0.000001163 0.000006093 45 1 0.000000349 -0.000002699 -0.000001573 46 1 -0.000000215 0.000001930 -0.000000651 47 1 0.000000188 -0.000001390 -0.000001054 48 1 -0.000000377 0.000003257 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000026 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 22 23 24 25 26 27 61 DE= 6.37D-12 DEPred=-1.11D-12 R=-5.75D+00 Trust test=-5.75D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00044 0.00232 0.00311 0.00331 0.00485 Eigenvalues --- 0.00532 0.00988 0.01226 0.01403 0.01494 Eigenvalues --- 0.01789 0.01817 0.01970 0.02046 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02200 0.02203 0.02228 0.02235 Eigenvalues --- 0.02246 0.02262 0.02268 0.02282 0.02463 Eigenvalues --- 0.02506 0.02767 0.02958 0.03860 0.04367 Eigenvalues --- 0.04737 0.04896 0.05093 0.05538 0.05594 Eigenvalues --- 0.05676 0.05694 0.05906 0.05947 0.06750 Eigenvalues --- 0.06814 0.08039 0.08901 0.09291 0.12389 Eigenvalues --- 0.13423 0.14195 0.15121 0.15913 0.15949 Eigenvalues --- 0.15998 0.16005 0.16006 0.16008 0.16012 Eigenvalues --- 0.16057 0.16093 0.16285 0.16332 0.17076 Eigenvalues --- 0.17885 0.18688 0.19823 0.20217 0.21892 Eigenvalues --- 0.22494 0.22739 0.23149 0.23678 0.23964 Eigenvalues --- 0.24178 0.24227 0.24801 0.24884 0.24992 Eigenvalues --- 0.25047 0.25753 0.25837 0.26272 0.26438 Eigenvalues --- 0.27550 0.28473 0.29032 0.29740 0.30633 Eigenvalues --- 0.31710 0.32820 0.33584 0.34377 0.34446 Eigenvalues --- 0.34498 0.34535 0.34672 0.34820 0.35110 Eigenvalues --- 0.35379 0.35402 0.35456 0.35490 0.35507 Eigenvalues --- 0.35592 0.35705 0.35830 0.35913 0.36314 Eigenvalues --- 0.37287 0.41254 0.41626 0.42161 0.42415 Eigenvalues --- 0.42707 0.43223 0.44073 0.45465 0.45739 Eigenvalues --- 0.46486 0.46784 0.47167 0.47523 0.47604 Eigenvalues --- 0.47778 0.48448 0.49925 0.50743 0.51954 Eigenvalues --- 0.53008 0.53740 0.55409 0.56573 0.60904 Eigenvalues --- 0.62285 0.64974 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.16880727D-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: 0.18271 0.81729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001560 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 -0.00000 0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 -0.00000 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0.00210 D80 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D86 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13830 D87 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D89 -3.12377 0.00000 0.00002 -0.00000 0.00002 -3.12374 D90 0.01811 0.00000 0.00002 -0.00000 0.00002 0.01813 D91 0.01643 0.00000 0.00002 -0.00000 0.00002 0.01645 D92 -3.12488 0.00000 0.00002 -0.00000 0.00002 -3.12486 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? 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=-5.806802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712745 2.562057 2 9 0 -3.569342 -1.145692 1.730550 3 9 0 -7.009925 -1.112713 -1.440150 4 8 0 -0.873815 0.292667 -1.257344 5 7 0 -2.132538 2.040588 0.733002 6 7 0 1.550748 -1.017050 0.228927 7 7 0 -1.825352 2.744001 -0.379334 8 7 0 -3.487058 3.761032 0.754691 9 7 0 8.663306 0.924603 -1.671477 10 6 0 -1.561679 -0.208914 -0.138301 11 6 0 -0.886408 -1.561315 0.255641 12 6 0 -1.439508 0.801500 1.027098 13 6 0 -3.038334 -0.457160 -0.476491 14 6 0 -0.805053 -2.512156 -0.941739 15 6 0 0.478814 -1.382264 0.865504 16 6 0 -3.969024 -0.908897 0.460822 17 6 0 -3.519365 -0.240519 -1.770139 18 6 0 2.652604 -0.967587 1.054380 19 6 0 -5.304030 -1.136664 0.169152 20 6 0 -4.850824 -0.454934 -2.114211 21 6 0 -3.124101 2.658687 1.393050 22 6 0 2.404560 -1.314524 2.360303 23 6 0 -5.722126 -0.899992 -1.132105 24 6 0 3.949579 -0.565402 0.490625 25 6 0 -2.667954 3.763301 -0.322899 26 6 0 5.112986 -0.515863 1.274669 27 6 0 4.036560 -0.219689 -0.866576 28 6 0 6.325377 -0.133936 0.724827 29 6 0 5.243990 0.163837 -1.428372 30 6 0 6.398401 0.209085 -0.633934 31 6 0 7.646683 0.603434 -1.205770 32 1 0 -1.526332 -2.011771 1.020302 33 1 0 -0.381729 1.026953 1.184749 34 1 0 -1.860907 0.400221 1.948557 35 1 0 -0.152381 -2.098529 -1.711908 36 1 0 -1.796679 -2.676642 -1.370933 37 1 0 -0.403218 -3.478157 -0.625098 38 1 0 -1.073598 1.247749 -1.313430 39 1 0 -2.815784 0.099153 -2.521708 40 1 0 -5.988856 -1.485937 0.932612 41 1 0 -5.210560 -0.283248 -3.122433 42 1 0 -3.537343 2.281110 2.318004 43 1 0 3.087668 -1.359754 3.196368 44 1 0 -2.682460 4.530197 -1.085329 45 1 0 5.078468 -0.778324 2.326735 46 1 0 3.139385 -0.256210 -1.473909 47 1 0 7.217713 -0.099767 1.340616 48 1 0 5.299172 0.429051 -2.478871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074715 3.634817 6.201193 2.932761 0.000000 6 N 2.562362 5.337298 8.722390 3.130953 4.813506 7 N 5.929285 4.756347 6.548235 2.772249 1.351461 8 N 7.155227 5.003501 6.401665 4.786113 2.189777 9 N 9.352503 12.864587 15.806781 9.567002 11.116528 10 C 3.860820 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671463 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916586 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661271 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958113 3.845185 6.111474 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139861 5.872831 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642535 11.141731 5.201616 6.621336 25 C 7.071437 5.396978 6.623932 4.017141 2.090296 26 C 4.702049 8.717072 12.437501 6.550313 7.702368 27 C 4.977344 8.090259 11.097356 4.952473 6.762046 28 C 6.077177 9.997030 13.545309 7.479262 8.732981 29 C 6.294781 9.453490 12.320233 6.121551 7.912452 30 C 6.766916 10.333543 13.497420 7.299366 8.831752 31 C 8.191442 11.725214 14.758600 8.526320 10.072608 32 H 2.767058 2.329901 6.077164 3.305130 4.107511 33 H 3.269244 3.896045 7.443201 2.597141 2.072888 34 H 3.415785 2.314331 6.347022 3.356147 2.059651 35 H 4.385575 4.943080 6.933369 2.538684 5.199125 36 H 4.784620 3.886559 5.443216 3.111491 5.176061 37 H 3.822153 4.584082 7.064574 3.852312 5.940668 38 H 5.207326 4.606856 6.389665 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865812 3.476939 6.140080 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185418 6.699332 44 H 8.004520 6.397769 7.120062 4.610580 3.131596 45 H 4.432607 8.676118 12.666115 7.030100 7.904736 46 H 4.910272 7.487774 10.185442 4.056346 6.159458 47 H 6.775013 10.844656 14.532185 8.507422 9.611322 48 H 7.118725 9.942313 12.448689 6.294164 8.254908 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963188 2.254247 0.000000 9 N 7.613805 10.723422 12.710742 0.000000 10 C 3.236533 2.974446 4.501665 10.401241 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589684 2.429041 3.609086 10.457739 1.547261 13 C 4.676619 3.424646 4.417048 11.843379 1.535092 14 C 3.025822 5.383726 7.030215 10.099190 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525700 4.317969 4.703922 12.941568 2.577641 17 C 5.505027 3.702888 4.731619 12.238657 2.548810 18 C 1.377645 5.990285 7.755327 6.865801 4.445026 19 C 6.856083 5.240382 5.256584 14.238090 3.867873 20 C 6.840058 4.732490 5.278714 13.591572 3.844895 21 C 6.059739 2.198949 1.324540 12.302087 3.606846 22 C 2.315221 6.470656 7.940429 7.774371 4.816269 23 C 7.400055 5.387968 5.502788 14.510711 4.332961 24 C 2.454967 6.712586 8.607633 5.395741 5.558471 25 C 6.399509 1.323683 1.353564 11.759011 4.127519 26 C 3.746238 7.842383 9.618886 4.833165 6.829484 27 C 2.831107 6.586567 8.664841 4.833638 5.645421 28 C 4.880869 8.714131 10.557251 3.511223 7.934498 29 C 4.216772 7.598244 9.692098 3.511351 6.936883 30 C 5.074217 8.609340 10.595608 2.591960 7.986442 31 C 6.468752 9.745998 11.737718 1.163423 9.305554 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970860 2.734714 4.159713 9.485840 2.161044 34 H 4.074945 3.303581 3.919787 11.141754 2.194438 35 H 2.799480 5.293835 7.179042 9.319726 2.834256 36 H 4.064366 5.510669 6.987082 11.066643 2.768445 37 H 3.256438 6.387340 7.988726 10.133166 3.502421 38 H 3.794124 1.917404 4.051975 9.748842 1.934172 39 H 5.280010 3.544848 4.959310 11.540094 2.710778 40 H 7.586874 6.078516 5.815612 15.075737 4.730490 41 H 7.581911 5.305512 5.861633 14.001726 4.714329 42 H 6.413328 3.228129 2.153288 12.907824 4.017077 43 H 3.359356 7.332409 8.683966 7.746091 5.836170 44 H 7.100653 2.103225 2.150503 11.919324 4.961067 45 H 4.111276 8.209282 9.820657 5.633535 7.105785 46 H 2.449958 5.903218 8.063166 5.652172 4.887340 47 H 5.847371 9.634431 11.394788 3.494535 8.903753 48 H 4.845004 7.779839 9.937598 3.494976 7.277125 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586049 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585560 7.055350 5.333671 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688192 8.337507 6.627279 4.732190 27 C 5.224456 5.883548 7.089617 5.357450 4.124225 28 C 7.366640 7.826866 9.445989 7.699117 5.980001 29 C 6.587399 7.148782 8.359940 6.632395 5.509918 30 C 7.549443 8.033853 9.461534 7.706468 6.310485 31 C 8.923873 9.358622 10.762263 9.011574 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944152 6.408333 5.626685 43 H 4.947907 5.465535 7.199477 5.797003 3.498508 44 H 6.490803 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831464 8.593235 6.950173 4.863821 46 H 4.571832 5.323537 6.260945 4.575051 3.717457 47 H 8.306026 8.709652 10.421905 8.682945 6.876285 48 H 7.049859 7.605284 8.620261 6.948024 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308990 6.828974 4.544745 4.997709 22 C 6.662967 7.301159 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276798 9.178479 25 C 4.912884 4.341656 7.251658 5.585756 5.076143 26 C 9.126869 9.157738 2.511187 10.493893 10.524530 27 C 8.144100 7.609787 2.482893 9.442467 8.977612 28 C 10.326904 10.156533 3.780588 11.685775 11.535625 29 C 9.465698 8.779333 3.762906 10.747284 10.136987 30 C 10.484840 9.992757 4.273870 11.806900 11.365615 31 C 11.831709 11.212110 5.702387 13.139229 12.575098 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140081 4.492506 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346541 3.010268 5.347816 4.128548 3.849188 37 H 4.527173 4.637218 4.296702 5.489206 5.580191 38 H 4.022758 2.899190 4.939517 5.077404 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803317 7.103958 4.406805 5.371750 43 H 7.581780 8.340969 2.220628 8.923811 9.593780 44 H 5.799100 4.891738 7.954049 6.368647 5.532804 45 H 9.238820 9.539200 2.745819 10.610364 10.881976 46 H 7.395855 6.665355 2.671191 8.646740 8.018287 47 H 11.250414 11.179510 4.655670 12.619094 12.558326 48 H 9.814854 8.872273 4.630204 11.040443 10.194941 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825987 2.538496 9.812598 0.000000 25 C 2.091106 7.662524 5.632857 7.949292 0.000000 26 C 8.828442 3.025233 11.105844 1.403814 9.022555 27 C 8.041518 3.778205 9.785973 1.403238 7.817308 28 C 9.876128 4.409238 12.213818 2.425990 9.857291 29 C 9.176581 4.960038 11.021579 2.426899 8.762253 30 C 10.039286 5.218967 12.181354 2.803782 9.743100 31 C 11.268883 6.623844 13.453281 4.232318 10.823861 32 H 4.950251 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824636 6.131946 4.666651 3.871361 34 H 2.646680 4.615636 5.107841 6.067928 4.137771 35 H 6.411162 4.871910 5.726668 4.901806 6.528286 36 H 6.153649 5.781687 4.315398 6.398611 6.582581 37 H 7.009778 4.634387 5.932518 5.354981 7.593357 38 H 3.677002 5.670903 5.123913 5.636883 3.138650 39 H 4.687388 7.285912 3.372849 7.435451 4.275815 40 H 5.059322 8.515698 2.162760 9.990757 6.337129 41 H 5.779090 9.440020 2.145572 9.850987 5.538663 42 H 1.081144 6.945256 5.176479 8.215592 3.150730 43 H 7.614847 1.080596 9.826471 2.948716 8.471017 44 H 3.136871 8.480030 6.223239 8.510741 1.081498 45 H 8.942424 2.727347 11.341569 2.165877 9.362370 46 H 7.479796 4.044896 8.891438 2.147419 7.155871 47 H 10.703501 5.067725 13.198262 3.408812 10.743230 48 H 9.534914 5.902241 11.182537 3.410022 8.901716 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707912 5.028252 6.822350 6.262754 7.067297 34 H 7.066012 6.564250 8.294461 7.870139 8.655748 35 H 6.256881 4.668174 7.194348 5.858285 7.028503 36 H 7.707895 6.349620 8.765008 7.592275 8.719514 37 H 6.543149 5.512490 7.634140 6.767593 7.736785 38 H 6.934148 5.335426 7.797973 6.410928 7.574385 39 H 8.812271 7.056609 9.703357 8.133850 9.406220 40 H 11.149392 10.263986 12.389972 11.596242 12.600448 41 H 11.223378 9.518516 12.161478 10.600346 11.882887 42 H 9.150945 8.588338 10.278322 9.779058 10.570063 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581299 8.231312 10.303976 9.056014 10.066668 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387452 3.251307 0.000000 34 H 10.019249 2.606013 1.778809 0.000000 35 H 8.269352 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776005 37 H 9.044196 2.473664 4.855102 4.877538 1.774104 38 H 8.744715 4.034321 2.601602 3.461029 3.493567 39 H 10.556951 4.320246 4.530261 4.581016 3.546731 40 H 13.959444 4.494253 6.149639 4.650774 6.436862 41 H 13.029525 5.807201 6.601973 6.115737 5.556078 42 H 11.845422 4.914980 3.579815 2.546502 6.846853 43 H 6.634572 5.142897 4.666872 5.398421 5.927468 44 H 11.051026 6.969050 4.766481 5.190001 7.122774 45 H 4.580784 6.844818 5.863182 7.048894 6.739091 46 H 4.596371 5.574226 4.594912 6.094842 3.779750 47 H 2.676302 8.956376 7.684094 9.112679 8.223821 48 H 2.676193 8.049182 6.786180 8.418414 6.057749 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929345 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420084 7.187054 4.508347 5.357649 4.703177 43 H 6.815518 5.592631 6.667345 8.347188 9.355416 44 H 7.266685 8.339094 3.662639 4.659947 7.155292 45 H 8.033928 6.786110 7.429919 9.305728 11.177207 46 H 5.498530 4.863276 4.476257 6.057079 9.519893 47 H 9.759715 8.564819 8.809404 10.753054 13.285383 48 H 7.824574 7.156815 6.529986 8.121772 11.946756 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485547 7.610400 0.000000 44 H 5.806060 4.167960 9.290793 0.000000 45 H 11.653438 9.142888 2.248912 10.002728 0.000000 46 H 8.511166 8.086736 4.799163 7.546825 4.298550 47 H 13.206606 11.058711 4.699856 11.195320 2.451375 48 H 10.553483 10.223705 6.348142 9.081179 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803076882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3568 3015. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000421 -0.000003149 -0.000002086 2 9 0.000000292 -0.000002305 -0.000000782 3 9 -0.000000165 0.000001457 -0.000000252 4 8 -0.000000193 0.000001488 0.000000610 5 7 -0.000000020 -0.000000987 0.000002951 6 7 0.000000082 -0.000000249 -0.000001339 7 7 -0.000000161 0.000000377 0.000003746 8 7 -0.000000060 -0.000001125 0.000005270 9 7 -0.000000281 0.000002385 0.000000013 10 6 -0.000000019 0.000000087 0.000000076 11 6 0.000000111 -0.000000389 -0.000001677 12 6 0.000000118 -0.000001349 0.000001305 13 6 -0.000000062 0.000000430 -0.000000007 14 6 -0.000000035 0.000001103 -0.000002862 15 6 0.000000186 -0.000001060 -0.000001668 16 6 0.000000121 -0.000000750 -0.000000450 17 6 -0.000000241 0.000002011 0.000000333 18 6 0.000000199 -0.000001201 -0.000001483 19 6 0.000000068 -0.000000456 -0.000000522 20 6 -0.000000275 0.000002381 0.000000248 21 6 0.000000095 -0.000001888 0.000003850 22 6 0.000000395 -0.000002829 -0.000001853 23 6 -0.000000132 0.000001129 -0.000000167 24 6 0.000000087 -0.000000461 -0.000001163 25 6 -0.000000167 0.000000256 0.000005105 26 6 0.000000171 -0.000001382 -0.000001247 27 6 -0.000000120 0.000001193 -0.000000703 28 6 0.000000106 -0.000000656 -0.000000935 29 6 -0.000000237 0.000001938 -0.000000434 30 6 -0.000000110 0.000001018 -0.000000561 31 6 -0.000000159 0.000001790 -0.000000249 32 1 0.000000230 -0.000001345 -0.000002140 33 1 0.000000127 -0.000001500 0.000001435 34 1 0.000000261 -0.000002498 0.000000873 35 1 -0.000000161 0.000002075 -0.000002444 36 1 -0.000000085 0.000001588 -0.000002922 37 1 0.000000054 0.000000726 -0.000004110 38 1 -0.000000238 0.000001549 0.000001802 39 1 -0.000000368 0.000002965 0.000000645 40 1 0.000000194 -0.000001423 -0.000000855 41 1 -0.000000439 0.000003604 0.000000514 42 1 0.000000238 -0.000003020 0.000003420 43 1 0.000000520 -0.000003835 -0.000001997 44 1 -0.000000345 0.000001204 0.000006078 45 1 0.000000359 -0.000002674 -0.000001566 46 1 -0.000000194 0.000001912 -0.000000650 47 1 0.000000205 -0.000001369 -0.000001032 48 1 -0.000000369 0.000003235 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 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 22 23 24 25 26 27 62 DE= -1.09D-11 DEPred=-5.81D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00054 0.00230 0.00299 0.00330 0.00476 Eigenvalues --- 0.00531 0.00987 0.01213 0.01406 0.01493 Eigenvalues --- 0.01788 0.01818 0.01971 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02202 0.02228 0.02235 Eigenvalues --- 0.02249 0.02262 0.02268 0.02281 0.02462 Eigenvalues --- 0.02506 0.02768 0.02954 0.03851 0.04183 Eigenvalues --- 0.04739 0.04898 0.05097 0.05538 0.05594 Eigenvalues --- 0.05672 0.05692 0.05911 0.05951 0.06735 Eigenvalues --- 0.06796 0.08037 0.08897 0.09289 0.12362 Eigenvalues --- 0.13380 0.14137 0.15109 0.15903 0.15940 Eigenvalues --- 0.15998 0.16005 0.16005 0.16008 0.16012 Eigenvalues --- 0.16052 0.16092 0.16282 0.16325 0.17059 Eigenvalues --- 0.17879 0.18683 0.19799 0.20235 0.21891 Eigenvalues --- 0.22494 0.22742 0.23141 0.23662 0.23950 Eigenvalues --- 0.24139 0.24229 0.24804 0.24882 0.24991 Eigenvalues --- 0.25044 0.25753 0.25837 0.26270 0.26451 Eigenvalues --- 0.27550 0.28471 0.28964 0.29649 0.30645 Eigenvalues --- 0.31703 0.32811 0.33546 0.34355 0.34446 Eigenvalues --- 0.34496 0.34533 0.34670 0.34817 0.35104 Eigenvalues --- 0.35379 0.35402 0.35455 0.35489 0.35507 Eigenvalues --- 0.35592 0.35707 0.35828 0.35911 0.36299 Eigenvalues --- 0.37266 0.41213 0.41598 0.42135 0.42408 Eigenvalues --- 0.42707 0.43204 0.44072 0.45453 0.45726 Eigenvalues --- 0.46481 0.46786 0.47159 0.47523 0.47607 Eigenvalues --- 0.47783 0.48453 0.49880 0.50704 0.51956 Eigenvalues --- 0.53000 0.53756 0.55384 0.56564 0.60869 Eigenvalues --- 0.62265 0.64929 1.25703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.38334714D-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: 0.52009 0.47991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001104 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86948 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 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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 0.000011 0.000004 NO Predicted change in Energy=-3.098874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712733 2.562059 2 9 0 -3.569345 -1.145700 1.730546 3 9 0 -7.009921 -1.112718 -1.440160 4 8 0 -0.873815 0.292675 -1.257338 5 7 0 -2.132546 2.040588 0.733010 6 7 0 1.550750 -1.017047 0.228927 7 7 0 -1.825357 2.744006 -0.379323 8 7 0 -3.487071 3.761028 0.754699 9 7 0 8.663313 0.924581 -1.671485 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561311 0.255641 12 6 0 -1.439513 0.801501 1.027104 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805050 -2.512150 -0.941740 15 6 0 0.478815 -1.382258 0.865504 16 6 0 -3.969024 -0.908901 0.460818 17 6 0 -3.519363 -0.240514 -1.770140 18 6 0 2.652605 -0.967582 1.054380 19 6 0 -5.304029 -1.136670 0.169145 20 6 0 -4.850820 -0.454931 -2.114215 21 6 0 -3.124113 2.658682 1.393056 22 6 0 2.404561 -1.314513 2.360304 23 6 0 -5.722123 -0.899995 -1.132112 24 6 0 3.949582 -0.565401 0.490624 25 6 0 -2.667963 3.763303 -0.322888 26 6 0 5.112986 -0.515851 1.274670 27 6 0 4.036565 -0.219705 -0.866581 28 6 0 6.325378 -0.133929 0.724827 29 6 0 5.243996 0.163816 -1.428379 30 6 0 6.398405 0.209075 -0.633939 31 6 0 7.646689 0.603418 -1.205777 32 1 0 -1.526329 -2.011769 1.020302 33 1 0 -0.381735 1.026955 1.184758 34 1 0 -1.860914 0.400219 1.948561 35 1 0 -0.152379 -2.098520 -1.711908 36 1 0 -1.796676 -2.676637 -1.370934 37 1 0 -0.403212 -3.478150 -0.625101 38 1 0 -1.073599 1.247758 -1.313422 39 1 0 -2.815781 0.099162 -2.521707 40 1 0 -5.988856 -1.485948 0.932603 41 1 0 -5.210555 -0.283242 -3.122437 42 1 0 -3.537358 2.281101 2.318007 43 1 0 3.087669 -1.359742 3.196369 44 1 0 -2.682468 4.530201 -1.085315 45 1 0 5.078465 -0.778297 2.326739 46 1 0 3.139393 -0.256235 -1.473917 47 1 0 7.217712 -0.099751 1.340618 48 1 0 5.299181 0.429016 -2.478882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074709 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130954 4.813512 7 N 5.929277 4.756348 6.548236 2.772249 1.351461 8 N 7.155222 5.003501 6.401662 4.786112 2.189777 9 N 9.352503 12.864594 15.806782 9.567007 11.116547 10 C 3.860817 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671457 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661275 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958108 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139857 5.872830 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201617 6.621345 25 C 7.071430 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717075 12.437501 6.550310 7.702370 27 C 4.977344 8.090266 11.097357 4.952479 6.762067 28 C 6.077177 9.997034 13.545309 7.479261 8.732987 29 C 6.294781 9.453498 12.320234 6.121558 7.912474 30 C 6.766916 10.333549 13.497420 7.299370 8.831768 31 C 8.191442 11.725221 14.758601 8.526324 10.072626 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269236 3.896045 7.443201 2.597141 2.072888 34 H 3.415781 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943077 6.933364 2.538685 5.199125 36 H 4.784623 3.886554 5.443213 3.111494 5.176061 37 H 3.822158 4.584080 7.064573 3.852313 5.940668 38 H 5.207320 4.606856 6.389666 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865808 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185414 6.699330 44 H 8.004512 6.397771 7.120063 4.610580 3.131596 45 H 4.432607 8.676119 12.666114 7.030094 7.904730 46 H 4.910272 7.487782 10.185444 4.056358 6.159485 47 H 6.775012 10.844659 14.532184 8.507419 9.611324 48 H 7.118725 9.942322 12.448690 6.294175 8.254937 6 7 8 9 10 6 N 0.000000 7 N 5.090539 0.000000 8 N 6.963194 2.254247 0.000000 9 N 7.613806 10.723441 12.710768 0.000000 10 C 3.236535 2.974447 4.501665 10.401247 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589690 2.429041 3.609086 10.457754 1.547261 13 C 4.676620 3.424647 4.417046 11.843384 1.535092 14 C 3.025820 5.383727 7.030214 10.099185 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317971 4.703922 12.941573 2.577641 17 C 5.505026 3.702889 4.731616 12.238659 2.548810 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238094 3.867873 20 C 6.840058 4.732492 5.278711 13.591573 3.844895 21 C 6.059746 2.198949 1.324540 12.302111 3.606845 22 C 2.315221 6.470652 7.940429 7.774371 4.816267 23 C 7.400055 5.387970 5.502785 14.510712 4.332961 24 C 2.454967 6.712593 8.607644 5.395741 5.558474 25 C 6.399515 1.323683 1.353564 11.759033 4.127519 26 C 3.746238 7.842382 9.618890 4.833166 6.829484 27 C 2.831108 6.586587 8.664865 4.833638 5.645428 28 C 4.880869 8.714134 10.557260 3.511224 7.934500 29 C 4.216772 7.598267 9.692126 3.511352 6.936891 30 C 5.074217 8.609354 10.595628 2.591960 7.986447 31 C 6.468752 9.746015 11.737742 1.163423 9.305560 32 H 3.329289 4.966464 6.102478 10.940597 2.143339 33 H 2.970868 2.734713 4.159713 9.485858 2.161044 34 H 4.074952 3.303581 3.919787 11.141770 2.194438 35 H 2.799477 5.293836 7.179041 9.319721 2.834255 36 H 4.064364 5.510671 6.987080 11.066638 2.768446 37 H 3.256434 6.387341 7.988725 10.133156 3.502421 38 H 3.794126 1.917405 4.051975 9.748851 1.934172 39 H 5.280010 3.544848 4.959307 11.540095 2.710778 40 H 7.586876 6.078518 5.815611 15.075741 4.730490 41 H 7.581910 5.305513 5.861629 14.001725 4.714329 42 H 6.413336 3.228129 2.153288 12.907848 4.017075 43 H 3.359356 7.332404 8.683965 7.746091 5.836168 44 H 7.100657 2.103225 2.150503 11.919347 4.961067 45 H 4.111276 8.209272 9.820651 5.633536 7.105781 46 H 2.449959 5.903247 8.063197 5.652172 4.887351 47 H 5.847371 9.634430 11.394792 3.494536 8.903753 48 H 4.845004 7.779870 9.937634 3.494976 7.277135 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439540 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585568 7.055351 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174472 6.688194 8.337507 6.627279 4.732190 27 C 5.224456 5.883565 7.089622 5.357442 4.124226 28 C 7.366640 7.826872 9.445990 7.699116 5.980001 29 C 6.587399 7.148800 8.359945 6.632388 5.509918 30 C 7.549444 8.033866 9.461538 7.706463 6.310485 31 C 8.923873 9.358636 10.762267 9.011569 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465533 7.199477 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831460 8.593232 6.950176 4.863821 46 H 4.571832 5.323560 6.260953 4.575040 3.717458 47 H 8.306026 8.709655 10.421904 8.682945 6.876285 48 H 7.049859 7.605306 8.620268 6.948014 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662969 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178478 25 C 4.912885 4.341655 7.251661 5.585757 5.076142 26 C 9.126870 9.157736 2.511187 10.493894 10.524528 27 C 8.144105 7.609790 2.482893 9.442471 8.977613 28 C 10.326907 10.156532 3.780587 11.685777 11.535623 29 C 9.465703 8.779336 3.762906 10.747288 10.136989 30 C 10.484844 9.992758 4.273870 11.806903 11.365615 31 C 11.831714 11.212112 5.702387 13.139232 12.575099 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346537 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103966 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891738 7.954050 6.368649 5.532805 45 H 9.238819 9.539196 2.745819 10.610364 10.881973 46 H 7.395861 6.665360 2.671191 8.646745 8.018290 47 H 11.250415 11.179508 4.655670 12.619095 12.558324 48 H 9.814861 8.872277 4.630204 11.040448 10.194944 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.825999 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632858 7.949301 0.000000 26 C 8.828447 3.025233 11.105843 1.403814 9.022556 27 C 8.041541 3.778205 9.785975 1.403238 7.817330 28 C 9.876137 4.409237 12.213818 2.425990 9.857297 29 C 9.176607 4.960038 11.021581 2.426899 8.762278 30 C 10.039305 5.218966 12.181356 2.803782 9.743117 31 C 11.268905 6.623844 13.453283 4.232318 10.823882 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197899 3.824635 6.131946 4.666662 3.871360 34 H 2.646680 4.615637 5.107841 6.067937 4.137771 35 H 6.411161 4.871911 5.726664 4.901804 6.528286 36 H 6.153646 5.781687 4.315395 6.398608 6.582581 37 H 7.009777 4.634389 5.932517 5.354976 7.593357 38 H 3.677002 5.670899 5.123914 5.636885 3.138650 39 H 4.687385 7.285909 3.372849 7.435450 4.275814 40 H 5.059320 8.515701 2.162760 9.990760 6.337130 41 H 5.779086 9.440019 2.145572 9.850986 5.538662 42 H 1.081144 6.945259 5.176474 8.215605 3.150730 43 H 7.614848 1.080596 9.826472 2.948716 8.471013 44 H 3.136871 8.480026 6.223240 8.510748 1.081498 45 H 8.942420 2.727346 11.341568 2.165877 9.362361 46 H 7.479825 4.044896 8.891441 2.147419 7.155902 47 H 10.703506 5.067725 13.198262 3.408812 10.743230 48 H 9.534947 5.902241 11.182541 3.410022 8.901751 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707915 5.028273 6.822357 6.262775 7.067312 34 H 7.066017 6.564266 8.294469 7.870156 8.655761 35 H 6.256881 4.668166 7.194347 5.858278 7.028498 36 H 7.707895 6.349613 8.765006 7.592268 8.719510 37 H 6.543148 5.512477 7.634137 6.767580 7.736777 38 H 6.934145 5.335437 7.797972 6.410940 7.574392 39 H 8.812268 7.056611 9.703355 8.133853 9.406220 40 H 11.149394 10.263990 12.389975 11.596246 12.600452 41 H 11.223375 9.518516 12.161475 10.600346 11.882885 42 H 9.150953 8.588361 10.278334 9.779084 10.570084 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581298 8.231334 10.303980 9.056040 10.066684 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387469 3.251306 0.000000 34 H 10.019264 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044186 2.473664 4.855103 4.877538 1.774104 38 H 8.744724 4.034321 2.601602 3.461029 3.493568 39 H 10.556952 4.320248 4.530260 4.581015 3.546730 40 H 13.959448 4.494254 6.149639 4.650774 6.436858 41 H 13.029524 5.807203 6.601973 6.115737 5.556075 42 H 11.845445 4.914978 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666869 5.398422 5.927469 44 H 11.051046 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863177 7.048893 6.739094 46 H 4.596371 5.574225 4.594940 6.094863 3.779738 47 H 2.676302 8.956376 7.684098 9.112684 8.223821 48 H 2.676193 8.049181 6.786207 8.418435 6.057739 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420080 7.187052 4.508346 5.357645 4.703173 43 H 6.815519 5.592633 6.667340 8.347186 9.355419 44 H 7.266686 8.339094 3.662639 4.659946 7.155294 45 H 8.033931 6.786115 7.429910 9.305723 11.177207 46 H 5.498521 4.863258 4.476276 6.057084 9.519898 47 H 9.759715 8.564819 8.809401 10.753051 13.285385 48 H 7.824565 7.156797 6.530005 8.121777 11.946761 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610403 0.000000 44 H 5.806059 4.167960 9.290787 0.000000 45 H 11.653434 9.142887 2.248911 10.002717 0.000000 46 H 8.511168 8.086764 4.799164 7.546856 4.298550 47 H 13.206603 11.058719 4.699855 11.195319 2.451375 48 H 10.553485 10.223736 6.348142 9.081215 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800755456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1283 573. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000389 -0.000003178 -0.000002059 2 9 0.000000294 -0.000002297 -0.000000789 3 9 -0.000000210 0.000001452 -0.000000261 4 8 -0.000000200 0.000001499 0.000000601 5 7 -0.000000179 -0.000000835 0.000003020 6 7 0.000000131 -0.000000232 -0.000001285 7 7 -0.000000182 0.000000344 0.000003753 8 7 -0.000000168 -0.000001122 0.000005460 9 7 -0.000000277 0.000002395 0.000000012 10 6 -0.000000077 0.000000052 0.000000113 11 6 0.000000056 -0.000000355 -0.000001687 12 6 0.000000115 -0.000001371 0.000001334 13 6 -0.000000101 0.000000426 -0.000000043 14 6 -0.000000030 0.000001114 -0.000002860 15 6 0.000000210 -0.000001078 -0.000001695 16 6 0.000000179 -0.000000721 -0.000000515 17 6 -0.000000169 0.000001992 0.000000438 18 6 0.000000216 -0.000001190 -0.000001584 19 6 0.000000081 -0.000000459 -0.000000482 20 6 -0.000000257 0.000002393 0.000000214 21 6 0.000000216 -0.000002063 0.000003886 22 6 0.000000420 -0.000002820 -0.000001879 23 6 -0.000000128 0.000001131 -0.000000150 24 6 0.000000088 -0.000000455 -0.000001200 25 6 -0.000000012 0.000000230 0.000004900 26 6 0.000000022 -0.000001428 -0.000001264 27 6 -0.000000100 0.000001188 -0.000000614 28 6 0.000000130 -0.000000701 -0.000000764 29 6 -0.000000423 0.000001930 -0.000000498 30 6 -0.000000174 0.000001026 -0.000000602 31 6 -0.000000008 0.000001828 -0.000000310 32 1 0.000000238 -0.000001342 -0.000002148 33 1 0.000000114 -0.000001497 0.000001437 34 1 0.000000284 -0.000002487 0.000000847 35 1 -0.000000165 0.000002067 -0.000002440 36 1 -0.000000073 0.000001589 -0.000002915 37 1 0.000000054 0.000000726 -0.000004108 38 1 -0.000000227 0.000001541 0.000001793 39 1 -0.000000386 0.000002951 0.000000635 40 1 0.000000184 -0.000001419 -0.000000853 41 1 -0.000000447 0.000003603 0.000000498 42 1 0.000000269 -0.000002970 0.000003346 43 1 0.000000515 -0.000003837 -0.000001977 44 1 -0.000000363 0.000001240 0.000006056 45 1 0.000000401 -0.000002681 -0.000001581 46 1 -0.000000155 0.000001933 -0.000000632 47 1 0.000000252 -0.000001379 -0.000001027 48 1 -0.000000347 0.000003267 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001646 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 0.000000040 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 22 23 24 25 26 27 28 63 DE= 3.96D-11 DEPred=-3.10D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00062 0.00232 0.00312 0.00333 0.00482 Eigenvalues --- 0.00516 0.00987 0.01200 0.01407 0.01494 Eigenvalues --- 0.01791 0.01822 0.01973 0.02046 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02253 0.02262 0.02268 0.02283 0.02463 Eigenvalues --- 0.02506 0.02779 0.02951 0.03865 0.04443 Eigenvalues --- 0.04745 0.04896 0.05102 0.05530 0.05592 Eigenvalues --- 0.05682 0.05722 0.05925 0.05959 0.06755 Eigenvalues --- 0.06801 0.08037 0.08898 0.09293 0.12360 Eigenvalues --- 0.13453 0.14156 0.15067 0.15897 0.15940 Eigenvalues --- 0.15998 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16052 0.16093 0.16289 0.16323 0.17093 Eigenvalues --- 0.17889 0.18693 0.19665 0.20305 0.21898 Eigenvalues --- 0.22493 0.22743 0.23104 0.23633 0.23946 Eigenvalues --- 0.24128 0.24236 0.24808 0.24861 0.24990 Eigenvalues --- 0.25039 0.25769 0.25827 0.26261 0.26433 Eigenvalues --- 0.27552 0.28483 0.28875 0.29594 0.30666 Eigenvalues --- 0.31704 0.32808 0.33573 0.34363 0.34446 Eigenvalues --- 0.34497 0.34535 0.34662 0.34825 0.35105 Eigenvalues --- 0.35379 0.35402 0.35455 0.35489 0.35506 Eigenvalues --- 0.35592 0.35711 0.35826 0.35916 0.36303 Eigenvalues --- 0.37244 0.41208 0.41656 0.42125 0.42411 Eigenvalues --- 0.42706 0.43197 0.44010 0.45491 0.45724 Eigenvalues --- 0.46483 0.46782 0.47152 0.47525 0.47605 Eigenvalues --- 0.47781 0.48487 0.49851 0.50681 0.51960 Eigenvalues --- 0.52975 0.53779 0.55355 0.56580 0.60943 Eigenvalues --- 0.62231 0.64951 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.64965111D-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: 0.47714 0.52286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 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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 0.000008 0.000004 NO Predicted change in Energy=-3.215871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712744 2.562056 2 9 0 -3.569341 -1.145693 1.730549 3 9 0 -7.009925 -1.112714 -1.440148 4 8 0 -0.873816 0.292669 -1.257345 5 7 0 -2.132539 2.040588 0.733003 6 7 0 1.550749 -1.017049 0.228926 7 7 0 -1.825354 2.744002 -0.379333 8 7 0 -3.487060 3.761031 0.754695 9 7 0 8.663309 0.924598 -1.671475 10 6 0 -1.561679 -0.208913 -0.138302 11 6 0 -0.886407 -1.561314 0.255639 12 6 0 -1.439508 0.801500 1.027098 13 6 0 -3.038334 -0.457160 -0.476491 14 6 0 -0.805052 -2.512154 -0.941742 15 6 0 0.478814 -1.382263 0.865502 16 6 0 -3.969024 -0.908897 0.460822 17 6 0 -3.519366 -0.240518 -1.770139 18 6 0 2.652604 -0.967586 1.054379 19 6 0 -5.304030 -1.136665 0.169152 20 6 0 -4.850825 -0.454933 -2.114211 21 6 0 -3.124102 2.658686 1.393053 22 6 0 2.404559 -1.314522 2.360302 23 6 0 -5.722126 -0.899992 -1.132104 24 6 0 3.949580 -0.565402 0.490625 25 6 0 -2.667957 3.763301 -0.322896 26 6 0 5.112985 -0.515857 1.274671 27 6 0 4.036562 -0.219696 -0.866578 28 6 0 6.325376 -0.133930 0.724830 29 6 0 5.243993 0.163829 -1.428374 30 6 0 6.398403 0.209083 -0.633934 31 6 0 7.646686 0.603431 -1.205769 32 1 0 -1.526331 -2.011771 1.020299 33 1 0 -0.381729 1.026953 1.184748 34 1 0 -1.860906 0.400220 1.948557 35 1 0 -0.152380 -2.098527 -1.711910 36 1 0 -1.796678 -2.676640 -1.370936 37 1 0 -0.403217 -3.478155 -0.625102 38 1 0 -1.073599 1.247751 -1.313431 39 1 0 -2.815785 0.099154 -2.521709 40 1 0 -5.988855 -1.485938 0.932613 41 1 0 -5.210561 -0.283247 -3.122432 42 1 0 -3.537342 2.281108 2.318007 43 1 0 3.087668 -1.359753 3.196367 44 1 0 -2.682464 4.530197 -1.085326 45 1 0 5.078464 -0.778311 2.326738 46 1 0 3.139389 -0.256221 -1.473913 47 1 0 7.217711 -0.099757 1.340620 48 1 0 5.299177 0.429037 -2.478874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074714 3.634816 6.201193 2.932762 0.000000 6 N 2.562362 5.337297 8.722391 3.130954 4.813507 7 N 5.929284 4.756345 6.548234 2.772249 1.351461 8 N 7.155225 5.003500 6.401665 4.786114 2.189776 9 N 9.352503 12.864588 15.806784 9.567005 11.116532 10 C 3.860819 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671461 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916586 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259295 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400903 5.661271 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958110 3.845184 6.111474 4.205524 1.341979 22 C 1.711924 6.009374 10.154638 5.139861 5.872830 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141732 5.201618 6.621337 25 C 7.071435 5.396977 6.623931 4.017142 2.090296 26 C 4.702049 8.717070 12.437501 6.550313 7.702365 27 C 4.977344 8.090260 11.097358 4.952477 6.762053 28 C 6.077177 9.997028 13.545310 7.479262 8.732980 29 C 6.294781 9.453492 12.320236 6.121555 7.912459 30 C 6.766916 10.333543 13.497422 7.299369 8.831755 31 C 8.191442 11.725215 14.758602 8.526323 10.072612 32 H 2.767057 2.329901 6.077163 3.305130 4.107511 33 H 3.269243 3.896044 7.443201 2.597141 2.072888 34 H 3.415783 2.314331 6.347022 3.356147 2.059651 35 H 4.385575 4.943080 6.933369 2.538684 5.199125 36 H 4.784621 3.886559 5.443216 3.111491 5.176061 37 H 3.822154 4.584083 7.064575 3.852312 5.940668 38 H 5.207326 4.606855 6.389665 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850862 40 H 6.938576 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865809 3.476938 6.140081 4.881742 2.131562 43 H 2.446002 6.819840 11.113941 6.185418 6.699331 44 H 8.004519 6.397768 7.120061 4.610580 3.131596 45 H 4.432607 8.676114 12.666113 7.030099 7.904730 46 H 4.910272 7.487777 10.185446 4.056353 6.159468 47 H 6.775012 10.844654 14.532184 8.507421 9.611319 48 H 7.118725 9.942316 12.448693 6.294170 8.254917 6 7 8 9 10 6 N 0.000000 7 N 5.090536 0.000000 8 N 6.963189 2.254247 0.000000 9 N 7.613806 10.723429 12.710748 0.000000 10 C 3.236533 2.974446 4.501666 10.401243 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589684 2.429041 3.609086 10.457741 1.547261 13 C 4.676619 3.424645 4.417048 11.843382 1.535092 14 C 3.025822 5.383725 7.030215 10.099190 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525700 4.317968 4.703922 12.941570 2.577641 17 C 5.505027 3.702887 4.731619 12.238660 2.548809 18 C 1.377645 5.990286 7.755327 6.865801 4.445026 19 C 6.856083 5.240381 5.256583 14.238092 3.867873 20 C 6.840059 4.732490 5.278715 13.591576 3.844895 21 C 6.059740 2.198949 1.324540 12.302091 3.606846 22 C 2.315221 6.470656 7.940428 7.774371 4.816268 23 C 7.400055 5.387967 5.502788 14.510713 4.332961 24 C 2.454967 6.712589 8.607634 5.395741 5.558472 25 C 6.399511 1.323683 1.353564 11.759018 4.127519 26 C 3.746238 7.842382 9.618883 4.833166 6.829483 27 C 2.831108 6.586576 8.664848 4.833638 5.645424 28 C 4.880869 8.714131 10.557249 3.511224 7.934498 29 C 4.216772 7.598253 9.692106 3.511352 6.936887 30 C 5.074217 8.609345 10.595612 2.591960 7.986443 31 C 6.468752 9.746004 11.737723 1.163423 9.305556 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970861 2.734714 4.159712 9.485843 2.161044 34 H 4.074945 3.303581 3.919787 11.141756 2.194438 35 H 2.799480 5.293835 7.179042 9.319726 2.834256 36 H 4.064366 5.510668 6.987082 11.066643 2.768445 37 H 3.256438 6.387340 7.988726 10.133165 3.502421 38 H 3.794125 1.917405 4.051976 9.748847 1.934172 39 H 5.280011 3.544848 4.959311 11.540098 2.710778 40 H 7.586874 6.078514 5.815611 15.075738 4.730490 41 H 7.581911 5.305512 5.861634 14.001730 4.714329 42 H 6.413328 3.228129 2.153287 12.907826 4.017077 43 H 3.359356 7.332409 8.683964 7.746091 5.836169 44 H 7.100654 2.103225 2.150503 11.919333 4.961067 45 H 4.111276 8.209277 9.820649 5.633536 7.105782 46 H 2.449959 5.903230 8.063178 5.652172 4.887345 47 H 5.847371 9.634429 11.394784 3.494536 8.903753 48 H 4.845004 7.779851 9.937611 3.494976 7.277129 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829794 20 C 4.749407 4.804532 2.442796 4.687763 6.176057 21 C 4.910131 2.533953 3.634700 6.129180 5.439539 22 C 3.914202 4.586048 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585561 7.055350 5.333671 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174472 6.688189 8.337506 6.627281 4.732189 27 C 5.224456 5.883552 7.089620 5.357448 4.124225 28 C 7.366640 7.826865 9.445989 7.699118 5.980001 29 C 6.587399 7.148786 8.359943 6.632394 5.509918 30 C 7.549444 8.033855 9.461536 7.706467 6.310485 31 C 8.923873 9.358624 10.762265 9.011574 7.720851 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150475 2.578134 34 H 2.768255 1.089811 2.828833 4.236813 3.134413 35 H 2.167635 4.191541 3.542467 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944153 6.408334 5.626684 43 H 4.947907 5.465534 7.199476 5.797003 3.498508 44 H 6.490803 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831458 8.593233 6.950176 4.863821 46 H 4.571833 5.323545 6.260950 4.575047 3.717458 47 H 8.306026 8.709649 10.421904 8.682947 6.876285 48 H 7.049859 7.605290 8.620265 6.948021 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826401 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782935 4.308991 6.828973 4.544745 4.997709 22 C 6.662966 7.301159 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810362 1.470278 9.276798 9.178480 25 C 4.912884 4.341656 7.251659 5.585755 5.076142 26 C 9.126867 9.157737 2.511187 10.493892 10.524530 27 C 8.144102 7.609790 2.482893 9.442469 8.977615 28 C 10.326904 10.156534 3.780587 11.685775 11.535626 29 C 9.465700 8.779337 3.762906 10.747286 10.136991 30 C 10.484841 9.992759 4.273869 11.806901 11.365617 31 C 11.831710 11.212113 5.702387 13.139231 12.575101 32 H 2.737900 3.859543 4.307549 3.970047 4.827127 33 H 4.140080 4.492506 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169340 5.116344 35 H 4.550028 3.846061 4.098697 5.568040 4.993859 36 H 3.346541 3.010267 5.347816 4.128548 3.849188 37 H 4.527173 4.637218 4.296702 5.489206 5.580191 38 H 4.022758 2.899190 4.939518 5.077404 4.219931 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716399 4.803318 7.103957 4.406806 5.371752 43 H 7.581779 8.340969 2.220628 8.923810 9.593779 44 H 5.799099 4.891737 7.954050 6.368645 5.532804 45 H 9.238817 9.539199 2.745819 10.610362 10.881975 46 H 7.395858 6.665360 2.671191 8.646743 8.018291 47 H 11.250412 11.179510 4.655670 12.619093 12.558326 48 H 9.814857 8.872278 4.630204 11.040447 10.194946 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825988 2.538496 9.812599 0.000000 25 C 2.091106 7.662524 5.632856 7.949295 0.000000 26 C 8.828439 3.025232 11.105843 1.403814 9.022553 27 C 8.041525 3.778205 9.785975 1.403238 7.817316 28 C 9.876126 4.409237 12.213819 2.425990 9.857291 29 C 9.176588 4.960038 11.021582 2.426899 8.762262 30 C 10.039289 5.218966 12.181356 2.803782 9.743105 31 C 11.268887 6.623844 13.453284 4.232318 10.823867 32 H 4.950251 4.211135 4.844955 5.688421 6.038125 33 H 3.197898 3.824636 6.131946 4.666652 3.871361 34 H 2.646680 4.615634 5.107841 6.067927 4.137770 35 H 6.411162 4.871911 5.726669 4.901806 6.528286 36 H 6.153649 5.781687 4.315398 6.398611 6.582580 37 H 7.009778 4.634388 5.932518 5.354980 7.593357 38 H 3.677003 5.670904 5.123913 5.636885 3.138651 39 H 4.687390 7.285912 3.372849 7.435452 4.275816 40 H 5.059321 8.515696 2.162761 9.990757 6.337127 41 H 5.779091 9.440019 2.145572 9.850989 5.538663 42 H 1.081144 6.945253 5.176480 8.215592 3.150730 43 H 7.614845 1.080596 9.826470 2.948716 8.471016 44 H 3.136871 8.480030 6.223238 8.510744 1.081498 45 H 8.942416 2.727346 11.341568 2.165877 9.362364 46 H 7.479806 4.044896 8.891442 2.147419 7.155884 47 H 10.703496 5.067725 13.198262 3.408812 10.743227 48 H 9.534924 5.902241 11.182541 3.410022 8.901729 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707909 5.028257 6.822348 6.262758 7.067298 34 H 7.066009 6.564253 8.294459 7.870142 8.655748 35 H 6.256882 4.668172 7.194349 5.858284 7.028503 36 H 7.707896 6.349618 8.765009 7.592274 8.719514 37 H 6.543151 5.512486 7.634141 6.767590 7.736784 38 H 6.934148 5.335432 7.797973 6.410934 7.574389 39 H 8.812271 7.056613 9.703359 8.133854 9.406223 40 H 11.149391 10.263988 12.389971 11.596244 12.600449 41 H 11.223378 9.518520 12.161479 10.600350 11.882889 42 H 9.150941 8.588343 10.278319 9.779064 10.570065 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581298 8.231321 10.303977 9.056024 10.066674 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387455 3.251308 0.000000 34 H 10.019250 2.606013 1.778809 0.000000 35 H 8.269352 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776005 37 H 9.044195 2.473664 4.855102 4.877538 1.774104 38 H 8.744719 4.034321 2.601602 3.461029 3.493567 39 H 10.556955 4.320245 4.530261 4.581016 3.546731 40 H 13.959446 4.494253 6.149639 4.650774 6.436863 41 H 13.029528 5.807200 6.601973 6.115738 5.556079 42 H 11.845425 4.914980 3.579815 2.546502 6.846854 43 H 6.634572 5.142896 4.666872 5.398418 5.927468 44 H 11.051034 6.969050 4.766481 5.190001 7.122775 45 H 4.580784 6.844818 5.863176 7.048888 6.739094 46 H 4.596371 5.574226 4.594920 6.094848 3.779746 47 H 2.676302 8.956376 7.684091 9.112675 8.223823 48 H 2.676193 8.049182 6.786187 8.418419 6.057746 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172994 4.713252 2.411311 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420085 7.187054 4.508347 5.357650 4.703177 43 H 6.815518 5.592631 6.667346 8.347189 9.355414 44 H 7.266684 8.339094 3.662640 4.659948 7.155291 45 H 8.033930 6.786114 7.429916 9.305727 11.177204 46 H 5.498527 4.863270 4.476267 6.057085 9.519896 47 H 9.759717 8.564822 8.809403 10.753055 13.285381 48 H 7.824572 7.156809 6.529995 8.121778 11.946759 41 42 43 44 45 41 H 0.000000 42 H 6.242913 0.000000 43 H 10.485547 7.610397 0.000000 44 H 5.806059 4.167960 9.290793 0.000000 45 H 11.653437 9.142880 2.248911 10.002722 0.000000 46 H 8.511171 8.086745 4.799163 7.546840 4.298550 47 H 13.206606 11.058705 4.699855 11.195318 2.451375 48 H 10.553488 10.223713 6.348142 9.081194 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802698595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2312 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000473 -0.000003124 -0.000002127 2 9 0.000000293 -0.000002310 -0.000000765 3 9 -0.000000123 0.000001465 -0.000000241 4 8 -0.000000185 0.000001480 0.000000605 5 7 0.000000159 -0.000001144 0.000002884 6 7 0.000000026 -0.000000263 -0.000001393 7 7 -0.000000175 0.000000383 0.000003775 8 7 0.000000009 -0.000001061 0.000005114 9 7 -0.000000288 0.000002384 0.000000018 10 6 0.000000022 0.000000104 0.000000069 11 6 0.000000129 -0.000000394 -0.000001676 12 6 0.000000116 -0.000001330 0.000001292 13 6 -0.000000012 0.000000441 0.000000007 14 6 -0.000000032 0.000001093 -0.000002860 15 6 0.000000160 -0.000001067 -0.000001649 16 6 0.000000049 -0.000000777 -0.000000399 17 6 -0.000000293 0.000002021 0.000000253 18 6 0.000000161 -0.000001220 -0.000001371 19 6 0.000000062 -0.000000449 -0.000000546 20 6 -0.000000301 0.000002367 0.000000273 21 6 0.000000027 -0.000001751 0.000003774 22 6 0.000000386 -0.000002847 -0.000001816 23 6 -0.000000131 0.000001128 -0.000000187 24 6 0.000000102 -0.000000473 -0.000001108 25 6 -0.000000313 0.000000280 0.000005271 26 6 0.000000326 -0.000001352 -0.000001252 27 6 -0.000000121 0.000001221 -0.000000803 28 6 0.000000098 -0.000000628 -0.000001084 29 6 -0.000000064 0.000001964 -0.000000390 30 6 -0.000000067 0.000001010 -0.000000499 31 6 -0.000000319 0.000001741 -0.000000185 32 1 0.000000223 -0.000001346 -0.000002137 33 1 0.000000134 -0.000001506 0.000001432 34 1 0.000000248 -0.000002510 0.000000893 35 1 -0.000000156 0.000002082 -0.000002449 36 1 -0.000000096 0.000001587 -0.000002927 37 1 0.000000052 0.000000728 -0.000004108 38 1 -0.000000255 0.000001544 0.000001818 39 1 -0.000000355 0.000002973 0.000000644 40 1 0.000000200 -0.000001421 -0.000000859 41 1 -0.000000430 0.000003604 0.000000526 42 1 0.000000210 -0.000003062 0.000003493 43 1 0.000000509 -0.000003832 -0.000002015 44 1 -0.000000334 0.000001177 0.000006096 45 1 0.000000345 -0.000002679 -0.000001561 46 1 -0.000000236 0.000001911 -0.000000665 47 1 0.000000155 -0.000001376 -0.000001057 48 1 -0.000000386 0.000003233 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001644 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 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 22 23 24 25 26 27 64 DE= -4.32D-11 DEPred=-3.22D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00052 0.00229 0.00323 0.00347 0.00487 Eigenvalues --- 0.00529 0.00988 0.01203 0.01409 0.01494 Eigenvalues --- 0.01793 0.01825 0.01974 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02254 0.02263 0.02268 0.02282 0.02464 Eigenvalues --- 0.02506 0.02775 0.02952 0.03856 0.04227 Eigenvalues --- 0.04740 0.04898 0.05106 0.05539 0.05592 Eigenvalues --- 0.05680 0.05712 0.05929 0.05964 0.06742 Eigenvalues --- 0.06796 0.08036 0.08895 0.09288 0.12374 Eigenvalues --- 0.13252 0.14147 0.15080 0.15890 0.15934 Eigenvalues --- 0.15998 0.16005 0.16005 0.16008 0.16012 Eigenvalues --- 0.16048 0.16093 0.16281 0.16318 0.17078 Eigenvalues --- 0.17874 0.18695 0.19666 0.20300 0.21897 Eigenvalues --- 0.22489 0.22745 0.23127 0.23668 0.23933 Eigenvalues --- 0.24119 0.24236 0.24809 0.24867 0.24990 Eigenvalues --- 0.25040 0.25761 0.25839 0.26275 0.26447 Eigenvalues --- 0.27553 0.28482 0.28840 0.29556 0.30670 Eigenvalues --- 0.31707 0.32794 0.33534 0.34356 0.34446 Eigenvalues --- 0.34498 0.34533 0.34668 0.34821 0.35098 Eigenvalues --- 0.35378 0.35402 0.35455 0.35489 0.35506 Eigenvalues --- 0.35592 0.35709 0.35824 0.35917 0.36292 Eigenvalues --- 0.37232 0.41175 0.41595 0.42098 0.42419 Eigenvalues --- 0.42702 0.43244 0.43991 0.45477 0.45726 Eigenvalues --- 0.46484 0.46774 0.47170 0.47524 0.47609 Eigenvalues --- 0.47789 0.48472 0.49796 0.50756 0.51953 Eigenvalues --- 0.52974 0.53785 0.55369 0.56561 0.60871 Eigenvalues --- 0.62248 0.64924 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.89438938D-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: 0.61276 0.38724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000402 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 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-0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 NO Predicted change in Energy=-1.073849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712738 2.562058 2 9 0 -3.569343 -1.145696 1.730548 3 9 0 -7.009923 -1.112716 -1.440154 4 8 0 -0.873815 0.292672 -1.257341 5 7 0 -2.132543 2.040588 0.733006 6 7 0 1.550749 -1.017048 0.228927 7 7 0 -1.825356 2.744004 -0.379328 8 7 0 -3.487065 3.761030 0.754696 9 7 0 8.663311 0.924590 -1.671480 10 6 0 -1.561679 -0.208912 -0.138300 11 6 0 -0.886407 -1.561313 0.255640 12 6 0 -1.439510 0.801500 1.027101 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805051 -2.512152 -0.941741 15 6 0 0.478814 -1.382261 0.865503 16 6 0 -3.969024 -0.908899 0.460820 17 6 0 -3.519364 -0.240516 -1.770140 18 6 0 2.652605 -0.967584 1.054380 19 6 0 -5.304030 -1.136668 0.169148 20 6 0 -4.850822 -0.454932 -2.114213 21 6 0 -3.124108 2.658684 1.393054 22 6 0 2.404560 -1.314518 2.360303 23 6 0 -5.722125 -0.899993 -1.132108 24 6 0 3.949581 -0.565402 0.490624 25 6 0 -2.667960 3.763302 -0.322892 26 6 0 5.112986 -0.515855 1.274670 27 6 0 4.036563 -0.219699 -0.866579 28 6 0 6.325377 -0.133930 0.724828 29 6 0 5.243994 0.163823 -1.428376 30 6 0 6.398404 0.209079 -0.633937 31 6 0 7.646687 0.603425 -1.205773 32 1 0 -1.526330 -2.011770 1.020301 33 1 0 -0.381732 1.026954 1.184753 34 1 0 -1.860910 0.400220 1.948559 35 1 0 -0.152380 -2.098524 -1.711909 36 1 0 -1.796677 -2.676639 -1.370935 37 1 0 -0.403215 -3.478153 -0.625101 38 1 0 -1.073599 1.247754 -1.313426 39 1 0 -2.815783 0.099158 -2.521708 40 1 0 -5.988856 -1.485943 0.932607 41 1 0 -5.210558 -0.283245 -3.122435 42 1 0 -3.537350 2.281105 2.318007 43 1 0 3.087669 -1.359747 3.196368 44 1 0 -2.682466 4.530199 -1.085321 45 1 0 5.078465 -0.778306 2.326738 46 1 0 3.139391 -0.256227 -1.473914 47 1 0 7.217712 -0.099755 1.340618 48 1 0 5.299179 0.429028 -2.478878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074712 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130954 4.813510 7 N 5.929281 4.756347 6.548235 2.772249 1.351461 8 N 7.155224 5.003500 6.401663 4.786113 2.189776 9 N 9.352503 12.864591 15.806783 9.567006 11.116540 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671459 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916587 4.080397 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840274 3.023487 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259295 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261115 9.980391 4.400902 5.661273 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958109 3.845185 6.111472 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139859 5.872830 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642537 11.141732 5.201617 6.621341 25 C 7.071433 5.396978 6.623932 4.017141 2.090296 26 C 4.702049 8.717073 12.437501 6.550311 7.702368 27 C 4.977344 8.090263 11.097357 4.952478 6.762059 28 C 6.077177 9.997031 13.545309 7.479262 8.732984 29 C 6.294781 9.453495 12.320235 6.121556 7.912466 30 C 6.766916 10.333547 13.497421 7.299369 8.831761 31 C 8.191442 11.725218 14.758601 8.526323 10.072619 32 H 2.767058 2.329901 6.077165 3.305130 4.107510 33 H 3.269239 3.896045 7.443201 2.597141 2.072888 34 H 3.415782 2.314331 6.347022 3.356147 2.059651 35 H 4.385576 4.943079 6.933367 2.538684 5.199125 36 H 4.784622 3.886557 5.443214 3.111493 5.176061 37 H 3.822156 4.584081 7.064574 3.852313 5.940668 38 H 5.207323 4.606856 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865809 3.476938 6.140078 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185416 6.699331 44 H 8.004515 6.397769 7.120062 4.610580 3.131596 45 H 4.432607 8.676117 12.666114 7.030097 7.904731 46 H 4.910272 7.487780 10.185445 4.056355 6.159475 47 H 6.775012 10.844657 14.532184 8.507420 9.611322 48 H 7.118725 9.942319 12.448691 6.294172 8.254926 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963192 2.254247 0.000000 9 N 7.613806 10.723434 12.710758 0.000000 10 C 3.236534 2.974447 4.501665 10.401245 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589687 2.429041 3.609086 10.457748 1.547261 13 C 4.676620 3.424647 4.417047 11.843382 1.535092 14 C 3.025821 5.383726 7.030214 10.099188 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525701 4.317970 4.703922 12.941571 2.577641 17 C 5.505027 3.702888 4.731618 12.238659 2.548809 18 C 1.377645 5.990286 7.755330 6.865801 4.445026 19 C 6.856083 5.240383 5.256583 14.238093 3.867873 20 C 6.840058 4.732491 5.278713 13.591574 3.844895 21 C 6.059743 2.198949 1.324540 12.302101 3.606845 22 C 2.315221 6.470654 7.940429 7.774371 4.816268 23 C 7.400055 5.387969 5.502786 14.510712 4.332961 24 C 2.454967 6.712591 8.607639 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759025 4.127519 26 C 3.746238 7.842383 9.618887 4.833166 6.829484 27 C 2.831108 6.586581 8.664856 4.833638 5.645426 28 C 4.880869 8.714133 10.557255 3.511224 7.934499 29 C 4.216772 7.598259 9.692115 3.511352 6.936889 30 C 5.074217 8.609349 10.595620 2.591960 7.986445 31 C 6.468752 9.746009 11.737732 1.163423 9.305558 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970865 2.734714 4.159713 9.485850 2.161044 34 H 4.074948 3.303581 3.919787 11.141763 2.194438 35 H 2.799478 5.293836 7.179042 9.319723 2.834256 36 H 4.064365 5.510670 6.987081 11.066640 2.768446 37 H 3.256436 6.387341 7.988726 10.133160 3.502421 38 H 3.794125 1.917405 4.051975 9.748849 1.934172 39 H 5.280010 3.544848 4.959309 11.540096 2.710778 40 H 7.586875 6.078516 5.815611 15.075739 4.730490 41 H 7.581910 5.305513 5.861632 14.001727 4.714329 42 H 6.413332 3.228129 2.153287 12.907837 4.017076 43 H 3.359356 7.332406 8.683965 7.746091 5.836169 44 H 7.100656 2.103225 2.150503 11.919339 4.961067 45 H 4.111276 8.209275 9.820651 5.633536 7.105782 46 H 2.449959 5.903237 8.063186 5.652172 4.887347 47 H 5.847371 9.634430 11.394789 3.494536 8.903753 48 H 4.845004 7.779859 9.937621 3.494976 7.277132 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491226 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458229 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585565 7.055351 5.333669 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174472 6.688192 8.337506 6.627280 4.732190 27 C 5.224456 5.883558 7.089621 5.357445 4.124225 28 C 7.366640 7.826869 9.445990 7.699117 5.980001 29 C 6.587399 7.148793 8.359944 6.632391 5.509918 30 C 7.549444 8.033860 9.461537 7.706465 6.310485 31 C 8.923873 9.358630 10.762266 9.011571 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626686 43 H 4.947907 5.465534 7.199477 5.797003 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831460 8.593233 6.950175 4.863821 46 H 4.571833 5.323551 6.260951 4.575044 3.717458 47 H 8.306026 8.709652 10.421904 8.682946 6.876285 48 H 7.049859 7.605298 8.620266 6.948018 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308989 6.828977 4.544744 4.997707 22 C 6.662968 7.301159 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810361 1.470278 9.276799 9.178479 25 C 4.912885 4.341655 7.251660 5.585756 5.076142 26 C 9.126869 9.157737 2.511187 10.493893 10.524529 27 C 8.144103 7.609790 2.482893 9.442470 8.977614 28 C 10.326905 10.156533 3.780587 11.685776 11.535624 29 C 9.465701 8.779336 3.762906 10.747287 10.136989 30 C 10.484843 9.992758 4.273870 11.806902 11.365616 31 C 11.831712 11.212112 5.702387 13.139231 12.575100 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633508 5.471903 5.749081 34 H 2.893320 4.121860 4.800235 4.169340 5.116344 35 H 4.550026 3.846059 4.098697 5.568038 4.993857 36 H 3.346539 3.010268 5.347815 4.128546 3.849188 37 H 4.527172 4.637219 4.296701 5.489205 5.580191 38 H 4.022759 2.899190 4.939517 5.077404 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803315 7.103962 4.406803 5.371748 43 H 7.581781 8.340969 2.220628 8.923812 9.593779 44 H 5.799101 4.891738 7.954050 6.368647 5.532804 45 H 9.238818 9.539198 2.745819 10.610364 10.881974 46 H 7.395859 6.665359 2.671191 8.646744 8.018290 47 H 11.250414 11.179509 4.655670 12.619094 12.558325 48 H 9.814859 8.872277 4.630204 11.040447 10.194944 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825994 2.538496 9.812599 0.000000 25 C 2.091106 7.662523 5.632857 7.949298 0.000000 26 C 8.828443 3.025233 11.105843 1.403814 9.022555 27 C 8.041532 3.778205 9.785975 1.403238 7.817322 28 C 9.876132 4.409237 12.213819 2.425990 9.857294 29 C 9.176597 4.960038 11.021581 2.426899 8.762269 30 C 10.039297 5.218966 12.181356 2.803782 9.743111 31 C 11.268896 6.623844 13.453283 4.232318 10.823874 32 H 4.950251 4.211136 4.844957 5.688421 6.038125 33 H 3.197898 3.824635 6.131946 4.666657 3.871360 34 H 2.646680 4.615636 5.107841 6.067932 4.137771 35 H 6.411161 4.871911 5.726666 4.901805 6.528286 36 H 6.153648 5.781687 4.315396 6.398610 6.582581 37 H 7.009777 4.634388 5.932518 5.354978 7.593357 38 H 3.677002 5.670901 5.123913 5.636885 3.138650 39 H 4.687387 7.285910 3.372849 7.435451 4.275815 40 H 5.059321 8.515699 2.162760 9.990759 6.337129 41 H 5.779088 9.440019 2.145572 9.850987 5.538663 42 H 1.081144 6.945257 5.176477 8.215599 3.150730 43 H 7.614847 1.080596 9.826471 2.948716 8.471015 44 H 3.136871 8.480028 6.223239 8.510746 1.081498 45 H 8.942419 2.727346 11.341568 2.165877 9.362363 46 H 7.479814 4.044896 8.891441 2.147419 7.155892 47 H 10.703502 5.067725 13.198262 3.408812 10.743230 48 H 9.534934 5.902241 11.182540 3.410022 8.901739 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707913 5.028265 6.822353 6.262766 7.067305 34 H 7.066013 6.564259 8.294464 7.870149 8.655755 35 H 6.256881 4.668169 7.194348 5.858281 7.028500 36 H 7.707895 6.349616 8.765007 7.592271 8.719512 37 H 6.543149 5.512482 7.634139 6.767585 7.736780 38 H 6.934147 5.335434 7.797973 6.410937 7.574390 39 H 8.812269 7.056612 9.703357 8.133853 9.406221 40 H 11.149393 10.263989 12.389973 11.596245 12.600451 41 H 11.223377 9.518517 12.161477 10.600347 11.882887 42 H 9.150948 8.588351 10.278327 9.779074 10.570074 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581298 8.231327 10.303979 9.056031 10.066679 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387462 3.251307 0.000000 34 H 10.019257 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044190 2.473664 4.855103 4.877538 1.774104 38 H 8.744721 4.034321 2.601602 3.461029 3.493567 39 H 10.556953 4.320247 4.530260 4.581016 3.546731 40 H 13.959447 4.494254 6.149639 4.650774 6.436861 41 H 13.029525 5.807202 6.601973 6.115737 5.556077 42 H 11.845435 4.914979 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666871 5.398420 5.927469 44 H 11.051040 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863177 7.048891 6.739093 46 H 4.596371 5.574226 4.594929 6.094855 3.779742 47 H 2.676302 8.956376 7.684095 9.112680 8.223822 48 H 2.676193 8.049181 6.786196 8.418426 6.057743 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929343 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420082 7.187053 4.508346 5.357647 4.703175 43 H 6.815518 5.592632 6.667343 8.347187 9.355417 44 H 7.266685 8.339094 3.662640 4.659947 7.155292 45 H 8.033930 6.786114 7.429913 9.305725 11.177206 46 H 5.498524 4.863265 4.476271 6.057084 9.519896 47 H 9.759716 8.564820 8.809402 10.753053 13.285383 48 H 7.824569 7.156804 6.529999 8.121776 11.946759 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485547 7.610401 0.000000 44 H 5.806059 4.167960 9.290790 0.000000 45 H 11.653436 9.142885 2.248911 10.002721 0.000000 46 H 8.511169 8.086754 4.799164 7.546846 4.298550 47 H 13.206604 11.058713 4.699856 11.195319 2.451375 48 H 10.553486 10.223724 6.348142 9.081203 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801651602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2485 1001. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000499 -0.000003129 -0.000002145 2 9 0.000000312 -0.000002308 -0.000000753 3 9 -0.000000119 0.000001465 -0.000000238 4 8 -0.000000187 0.000001472 0.000000587 5 7 0.000000132 -0.000001143 0.000002911 6 7 0.000000020 -0.000000226 -0.000001449 7 7 -0.000000142 0.000000383 0.000003692 8 7 0.000000054 -0.000001106 0.000005128 9 7 -0.000000304 0.000002384 0.000000029 10 6 0.000000031 0.000000084 0.000000079 11 6 0.000000114 -0.000000372 -0.000001680 12 6 0.000000114 -0.000001371 0.000001304 13 6 0.000000002 0.000000451 0.000000014 14 6 -0.000000031 0.000001098 -0.000002859 15 6 0.000000144 -0.000001090 -0.000001602 16 6 0.000000027 -0.000000777 -0.000000410 17 6 -0.000000298 0.000002012 0.000000244 18 6 0.000000179 -0.000001255 -0.000001317 19 6 0.000000055 -0.000000445 -0.000000561 20 6 -0.000000307 0.000002366 0.000000280 21 6 -0.000000020 -0.000001704 0.000003821 22 6 0.000000355 -0.000002846 -0.000001816 23 6 -0.000000128 0.000001136 -0.000000175 24 6 0.000000102 -0.000000475 -0.000001105 25 6 -0.000000348 0.000000283 0.000005297 26 6 0.000000344 -0.000001359 -0.000001233 27 6 -0.000000132 0.000001229 -0.000000837 28 6 0.000000094 -0.000000635 -0.000001054 29 6 -0.000000090 0.000001971 -0.000000416 30 6 -0.000000093 0.000001004 -0.000000466 31 6 -0.000000241 0.000001763 -0.000000232 32 1 0.000000220 -0.000001344 -0.000002140 33 1 0.000000133 -0.000001495 0.000001434 34 1 0.000000250 -0.000002505 0.000000890 35 1 -0.000000157 0.000002080 -0.000002450 36 1 -0.000000095 0.000001588 -0.000002925 37 1 0.000000052 0.000000730 -0.000004106 38 1 -0.000000249 0.000001562 0.000001813 39 1 -0.000000353 0.000002964 0.000000641 40 1 0.000000203 -0.000001417 -0.000000857 41 1 -0.000000428 0.000003604 0.000000519 42 1 0.000000231 -0.000003057 0.000003476 43 1 0.000000503 -0.000003830 -0.000002023 44 1 -0.000000328 0.000001171 0.000006083 45 1 0.000000345 -0.000002684 -0.000001567 46 1 -0.000000235 0.000001913 -0.000000659 47 1 0.000000158 -0.000001381 -0.000001053 48 1 -0.000000391 0.000003242 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 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 0.000000025 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 22 23 24 25 26 27 65 DE= -7.28D-12 DEPred=-1.07D-12 R= 6.78D+00 Trust test= 6.78D+00 RLast= 8.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00229 0.00328 0.00356 0.00487 Eigenvalues --- 0.00531 0.00986 0.01198 0.01410 0.01494 Eigenvalues --- 0.01791 0.01823 0.01972 0.02045 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02235 Eigenvalues --- 0.02253 0.02263 0.02268 0.02281 0.02466 Eigenvalues --- 0.02506 0.02774 0.02962 0.03853 0.04197 Eigenvalues --- 0.04743 0.04898 0.05105 0.05545 0.05595 Eigenvalues --- 0.05680 0.05710 0.05929 0.05971 0.06737 Eigenvalues --- 0.06799 0.08043 0.08902 0.09286 0.12377 Eigenvalues --- 0.13269 0.14111 0.15103 0.15875 0.15932 Eigenvalues --- 0.15998 0.16005 0.16005 0.16008 0.16012 Eigenvalues --- 0.16046 0.16092 0.16286 0.16314 0.17077 Eigenvalues --- 0.17874 0.18688 0.19810 0.20299 0.21894 Eigenvalues --- 0.22493 0.22738 0.23117 0.23672 0.23905 Eigenvalues --- 0.24089 0.24236 0.24811 0.24854 0.24989 Eigenvalues --- 0.25040 0.25736 0.25846 0.26296 0.26471 Eigenvalues --- 0.27554 0.28481 0.28781 0.29501 0.30655 Eigenvalues --- 0.31699 0.32790 0.33479 0.34373 0.34447 Eigenvalues --- 0.34499 0.34537 0.34675 0.34819 0.35101 Eigenvalues --- 0.35376 0.35402 0.35452 0.35489 0.35505 Eigenvalues --- 0.35593 0.35704 0.35820 0.35916 0.36286 Eigenvalues --- 0.37227 0.41139 0.41614 0.42065 0.42423 Eigenvalues --- 0.42707 0.43292 0.44036 0.45438 0.45727 Eigenvalues --- 0.46484 0.46772 0.47141 0.47523 0.47614 Eigenvalues --- 0.47795 0.48470 0.49790 0.50674 0.51949 Eigenvalues --- 0.52975 0.53802 0.55347 0.56561 0.60874 Eigenvalues --- 0.62234 0.64924 1.25637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.97525888D-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= 4.77686814D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000575 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 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A59 2.25481 -0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 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-0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000006 0.000004 NO Predicted change in Energy=-4.264863D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712748 2.562056 2 9 0 -3.569342 -1.145693 1.730549 3 9 0 -7.009926 -1.112711 -1.440149 4 8 0 -0.873815 0.292667 -1.257344 5 7 0 -2.132537 2.040588 0.733003 6 7 0 1.550748 -1.017050 0.228927 7 7 0 -1.825351 2.744001 -0.379334 8 7 0 -3.487055 3.761033 0.754693 9 7 0 8.663306 0.924605 -1.671475 10 6 0 -1.561679 -0.208915 -0.138301 11 6 0 -0.886408 -1.561316 0.255640 12 6 0 -1.439507 0.801499 1.027098 13 6 0 -3.038334 -0.457160 -0.476491 14 6 0 -0.805053 -2.512156 -0.941741 15 6 0 0.478813 -1.382265 0.865502 16 6 0 -3.969024 -0.908896 0.460822 17 6 0 -3.519366 -0.240518 -1.770139 18 6 0 2.652603 -0.967588 1.054380 19 6 0 -5.304030 -1.136663 0.169152 20 6 0 -4.850824 -0.454932 -2.114211 21 6 0 -3.124099 2.658687 1.393052 22 6 0 2.404559 -1.314526 2.360302 23 6 0 -5.722126 -0.899990 -1.132105 24 6 0 3.949579 -0.565402 0.490625 25 6 0 -2.667953 3.763301 -0.322898 26 6 0 5.112984 -0.515856 1.274671 27 6 0 4.036561 -0.219696 -0.866578 28 6 0 6.325375 -0.133928 0.724829 29 6 0 5.243991 0.163831 -1.428374 30 6 0 6.398401 0.209086 -0.633934 31 6 0 7.646683 0.603436 -1.205769 32 1 0 -1.526332 -2.011772 1.020300 33 1 0 -0.381728 1.026951 1.184749 34 1 0 -1.860906 0.400220 1.948557 35 1 0 -0.152381 -2.098530 -1.711909 36 1 0 -1.796680 -2.676642 -1.370935 37 1 0 -0.403219 -3.478158 -0.625100 38 1 0 -1.073598 1.247749 -1.313430 39 1 0 -2.815784 0.099154 -2.521708 40 1 0 -5.988856 -1.485936 0.932612 41 1 0 -5.210561 -0.283246 -3.122432 42 1 0 -3.537340 2.281110 2.318006 43 1 0 3.087668 -1.359758 3.196367 44 1 0 -2.682459 4.530197 -1.085327 45 1 0 5.078464 -0.778310 2.326738 46 1 0 3.139388 -0.256223 -1.473912 47 1 0 7.217709 -0.099753 1.340620 48 1 0 5.299174 0.429039 -2.478874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074716 3.634817 6.201193 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130953 4.813505 7 N 5.929285 4.756346 6.548234 2.772249 1.351461 8 N 7.155228 5.003501 6.401665 4.786113 2.189777 9 N 9.352503 12.864586 15.806782 9.567002 11.116526 10 C 3.860820 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671463 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916585 4.080398 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229547 1.352045 3.591979 3.738472 3.485143 17 C 6.259296 3.616167 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661269 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958113 3.845186 6.111474 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139861 5.872830 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141731 5.201616 6.621334 25 C 7.071437 5.396978 6.623932 4.017141 2.090296 26 C 4.702049 8.717070 12.437500 6.550311 7.702362 27 C 4.977344 8.090260 11.097356 4.952475 6.762049 28 C 6.077177 9.997028 13.545309 7.479260 8.732975 29 C 6.294781 9.453491 12.320234 6.121552 7.912454 30 C 6.766916 10.333543 13.497420 7.299366 8.831750 31 C 8.191442 11.725214 14.758600 8.526320 10.072606 32 H 2.767058 2.329901 6.077164 3.305130 4.107511 33 H 3.269244 3.896045 7.443201 2.597141 2.072888 34 H 3.415785 2.314331 6.347022 3.356147 2.059651 35 H 4.385574 4.943080 6.933369 2.538684 5.199125 36 H 4.784620 3.886560 5.443216 3.111491 5.176061 37 H 3.822153 4.584083 7.064575 3.852312 5.940668 38 H 5.207327 4.606855 6.389665 0.977365 2.436767 39 H 6.469604 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865812 3.476940 6.140081 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185418 6.699332 44 H 8.004520 6.397769 7.120061 4.610579 3.131596 45 H 4.432607 8.676115 12.666113 7.030097 7.904727 46 H 4.910272 7.487776 10.185444 4.056350 6.159464 47 H 6.775013 10.844654 14.532183 8.507419 9.611314 48 H 7.118725 9.942315 12.448690 6.294167 8.254912 6 7 8 9 10 6 N 0.000000 7 N 5.090533 0.000000 8 N 6.963187 2.254247 0.000000 9 N 7.613805 10.723421 12.710739 0.000000 10 C 3.236532 2.974446 4.501666 10.401240 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589683 2.429041 3.609086 10.457737 1.547261 13 C 4.676619 3.424646 4.417048 11.843379 1.535092 14 C 3.025823 5.383725 7.030215 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525700 4.317969 4.703923 12.941568 2.577641 17 C 5.505027 3.702888 4.731620 12.238657 2.548810 18 C 1.377645 5.990284 7.755326 6.865801 4.445025 19 C 6.856082 5.240382 5.256585 14.238090 3.867873 20 C 6.840058 4.732490 5.278715 13.591573 3.844896 21 C 6.059738 2.198949 1.324540 12.302084 3.606846 22 C 2.315221 6.470656 7.940428 7.774371 4.816269 23 C 7.400055 5.387968 5.502788 14.510711 4.332961 24 C 2.454967 6.712585 8.607630 5.395741 5.558470 25 C 6.399508 1.323683 1.353564 11.759008 4.127519 26 C 3.746238 7.842378 9.618879 4.833165 6.829482 27 C 2.831107 6.586571 8.664844 4.833638 5.645422 28 C 4.880870 8.714125 10.557243 3.511223 7.934496 29 C 4.216772 7.598247 9.692100 3.511351 6.936884 30 C 5.074217 8.609338 10.595605 2.591960 7.986441 31 C 6.468752 9.745996 11.737715 1.163423 9.305554 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970859 2.734714 4.159713 9.485838 2.161043 34 H 4.074944 3.303581 3.919788 11.141753 2.194438 35 H 2.799480 5.293835 7.179042 9.319727 2.834256 36 H 4.064366 5.510668 6.987082 11.066643 2.768445 37 H 3.256439 6.387340 7.988726 10.133168 3.502421 38 H 3.794124 1.917404 4.051975 9.748842 1.934172 39 H 5.280010 3.544848 4.959311 11.540094 2.710778 40 H 7.586874 6.078515 5.815612 15.075736 4.730490 41 H 7.581911 5.305512 5.861634 14.001727 4.714329 42 H 6.413327 3.228129 2.153288 12.907820 4.017077 43 H 3.359356 7.332409 8.683965 7.746092 5.836170 44 H 7.100652 2.103225 2.150503 11.919322 4.961067 45 H 4.111276 8.209273 9.820646 5.633535 7.105781 46 H 2.449958 5.903226 8.063174 5.652172 4.887343 47 H 5.847371 9.634423 11.394778 3.494535 8.903751 48 H 4.845004 7.779845 9.937604 3.494976 7.277127 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458226 5.915308 4.280839 2.221035 19 C 4.438829 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129181 5.439539 22 C 3.914202 4.586048 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585559 7.055349 5.333672 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688187 8.337505 6.627282 4.732190 27 C 5.224456 5.883550 7.089618 5.357448 4.124225 28 C 7.366640 7.826862 9.445988 7.699119 5.980001 29 C 6.587399 7.148783 8.359941 6.632394 5.509918 30 C 7.549444 8.033851 9.461534 7.706468 6.310485 31 C 8.923873 9.358620 10.762263 9.011575 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626684 43 H 4.947907 5.465534 7.199477 5.797003 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831457 8.593232 6.950177 4.863821 46 H 4.571832 5.323542 6.260948 4.575048 3.717458 47 H 8.306026 8.709646 10.421902 8.682948 6.876285 48 H 7.049859 7.605287 8.620263 6.948022 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308991 6.828972 4.544746 4.997710 22 C 6.662967 7.301159 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276797 9.178479 25 C 4.912884 4.341656 7.251657 5.585756 5.076143 26 C 9.126867 9.157736 2.511188 10.493892 10.524529 27 C 8.144101 7.609788 2.482893 9.442468 8.977613 28 C 10.326903 10.156532 3.780588 11.685774 11.535624 29 C 9.465699 8.779335 3.762906 10.747285 10.136988 30 C 10.484840 9.992757 4.273870 11.806900 11.365615 31 C 11.831709 11.212110 5.702387 13.139229 12.575098 32 H 2.737900 3.859544 4.307550 3.970047 4.827128 33 H 4.140081 4.492506 3.633504 5.471903 5.749081 34 H 2.893320 4.121860 4.800231 4.169340 5.116344 35 H 4.550028 3.846061 4.098697 5.568040 4.993859 36 H 3.346541 3.010268 5.347816 4.128548 3.849189 37 H 4.527173 4.637219 4.296704 5.489206 5.580191 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803318 7.103956 4.406807 5.371752 43 H 7.581780 8.340969 2.220628 8.923811 9.593780 44 H 5.799100 4.891738 7.954047 6.368646 5.532804 45 H 9.238817 9.539198 2.745819 10.610362 10.881975 46 H 7.395857 6.665358 2.671191 8.646742 8.018289 47 H 11.250412 11.179508 4.655670 12.619092 12.558324 48 H 9.814856 8.872275 4.630204 11.040445 10.194943 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078420 8.855042 0.000000 24 C 7.825985 2.538497 9.812598 0.000000 25 C 2.091106 7.662524 5.632857 7.949291 0.000000 26 C 8.828435 3.025233 11.105843 1.403814 9.022549 27 C 8.041521 3.778205 9.785974 1.403238 7.817311 28 C 9.876121 4.409238 12.213818 2.425990 9.857285 29 C 9.176583 4.960038 11.021580 2.426899 8.762255 30 C 10.039283 5.218967 12.181355 2.803782 9.743098 31 C 11.268881 6.623844 13.453281 4.232318 10.823859 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824636 6.131946 4.666649 3.871361 34 H 2.646680 4.615635 5.107841 6.067926 4.137771 35 H 6.411162 4.871910 5.726669 4.901807 6.528286 36 H 6.153650 5.781687 4.315398 6.398611 6.582581 37 H 7.009778 4.634388 5.932519 5.354982 7.593357 38 H 3.677002 5.670903 5.123912 5.636882 3.138650 39 H 4.687389 7.285912 3.372849 7.435451 4.275816 40 H 5.059322 8.515698 2.162760 9.990757 6.337128 41 H 5.779091 9.440020 2.145572 9.850988 5.538663 42 H 1.081144 6.945254 5.176481 8.215590 3.150730 43 H 7.614847 1.080596 9.826471 2.948716 8.471017 44 H 3.136871 8.480029 6.223239 8.510739 1.081498 45 H 8.942413 2.727347 11.341567 2.165877 9.362359 46 H 7.479803 4.044896 8.891440 2.147419 7.155879 47 H 10.703492 5.067725 13.198261 3.408812 10.743220 48 H 9.534919 5.902241 11.182539 3.410022 8.901722 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707907 5.028255 6.822345 6.262755 7.067295 34 H 7.066008 6.564251 8.294457 7.870140 8.655746 35 H 6.256883 4.668172 7.194350 5.858284 7.028503 36 H 7.707897 6.349618 8.765010 7.592274 8.719515 37 H 6.543153 5.512488 7.634144 6.767592 7.736787 38 H 6.934145 5.335428 7.797970 6.410930 7.574384 39 H 8.812270 7.056611 9.703356 8.133852 9.406220 40 H 11.149391 10.263987 12.389971 11.596242 12.600448 41 H 11.223377 9.518518 12.161477 10.600347 11.882887 42 H 9.150939 8.588340 10.278315 9.779060 10.570060 43 H 2.916675 4.325235 4.253693 5.325343 5.300323 44 H 9.581292 8.231315 10.303969 9.056016 10.066666 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387451 3.251307 0.000000 34 H 10.019248 2.606013 1.778809 0.000000 35 H 8.269353 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776005 37 H 9.044197 2.473664 4.855102 4.877538 1.774104 38 H 8.744715 4.034321 2.601602 3.461029 3.493567 39 H 10.556951 4.320246 4.530261 4.581016 3.546732 40 H 13.959444 4.494254 6.149639 4.650774 6.436863 41 H 13.029525 5.807201 6.601973 6.115737 5.556079 42 H 11.845419 4.914980 3.579815 2.546502 6.846854 43 H 6.634572 5.142897 4.666872 5.398420 5.927468 44 H 11.051024 6.969050 4.766481 5.190001 7.122774 45 H 4.580784 6.844819 5.863174 7.048888 6.739094 46 H 4.596371 5.574226 4.594918 6.094847 3.779746 47 H 2.676302 8.956377 7.684088 9.112674 8.223823 48 H 2.676193 8.049182 6.786184 8.418416 6.057747 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420085 7.187055 4.508347 5.357650 4.703178 43 H 6.815518 5.592631 6.667346 8.347189 9.355416 44 H 7.266684 8.339093 3.662639 4.659947 7.155292 45 H 8.033931 6.786116 7.429913 9.305726 11.177205 46 H 5.498527 4.863271 4.476264 6.057082 9.519895 47 H 9.759718 8.564825 8.809400 10.753052 13.285381 48 H 7.824572 7.156812 6.529991 8.121774 11.946757 41 42 43 44 45 41 H 0.000000 42 H 6.242913 0.000000 43 H 10.485547 7.610399 0.000000 44 H 5.806059 4.167960 9.290793 0.000000 45 H 11.653436 9.142878 2.248912 10.002717 0.000000 46 H 8.511169 8.086742 4.799164 7.546834 4.298551 47 H 13.206604 11.058701 4.699856 11.195310 2.451375 48 H 10.553485 10.223709 6.348143 9.081186 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803119656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2411 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2382 2244. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000569 -0.000003063 -0.000002194 2 9 0.000000313 -0.000002321 -0.000000723 3 9 -0.000000081 0.000001463 -0.000000238 4 8 -0.000000179 0.000001437 0.000000601 5 7 0.000000138 -0.000001212 0.000002988 6 7 -0.000000019 -0.000000252 -0.000001583 7 7 -0.000000032 0.000000507 0.000003531 8 7 0.000000168 -0.000001279 0.000005058 9 7 -0.000000408 0.000002321 0.000000069 10 6 0.000000079 0.000000086 0.000000038 11 6 0.000000166 -0.000000399 -0.000001705 12 6 0.000000166 -0.000001445 0.000001277 13 6 0.000000058 0.000000472 0.000000061 14 6 -0.000000038 0.000001103 -0.000002851 15 6 0.000000054 -0.000001105 -0.000001497 16 6 -0.000000033 -0.000000795 -0.000000387 17 6 -0.000000366 0.000002035 0.000000150 18 6 0.000000266 -0.000001256 -0.000001126 19 6 0.000000025 -0.000000449 -0.000000620 20 6 -0.000000325 0.000002357 0.000000315 21 6 -0.000000232 -0.000001499 0.000003836 22 6 0.000000279 -0.000002864 -0.000001814 23 6 -0.000000117 0.000001128 -0.000000163 24 6 0.000000108 -0.000000466 -0.000001099 25 6 -0.000000457 0.000000323 0.000005442 26 6 0.000000379 -0.000001342 -0.000001212 27 6 -0.000000161 0.000001230 -0.000000867 28 6 0.000000045 -0.000000667 -0.000000966 29 6 -0.000000157 0.000001960 -0.000000485 30 6 -0.000000227 0.000000942 -0.000000371 31 6 0.000000121 0.000001897 -0.000000400 32 1 0.000000217 -0.000001347 -0.000002137 33 1 0.000000150 -0.000001478 0.000001439 34 1 0.000000225 -0.000002510 0.000000909 35 1 -0.000000158 0.000002083 -0.000002453 36 1 -0.000000101 0.000001586 -0.000002926 37 1 0.000000054 0.000000731 -0.000004110 38 1 -0.000000271 0.000001589 0.000001829 39 1 -0.000000339 0.000002980 0.000000651 40 1 0.000000219 -0.000001423 -0.000000855 41 1 -0.000000416 0.000003608 0.000000531 42 1 0.000000247 -0.000003087 0.000003460 43 1 0.000000494 -0.000003823 -0.000002058 44 1 -0.000000304 0.000001149 0.000006088 45 1 0.000000328 -0.000002676 -0.000001578 46 1 -0.000000248 0.000001911 -0.000000667 47 1 0.000000180 -0.000001375 -0.000001054 48 1 -0.000000382 0.000003234 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000058 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 22 23 24 25 26 27 66 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00229 0.00328 0.00341 0.00464 Eigenvalues --- 0.00533 0.00987 0.01196 0.01411 0.01494 Eigenvalues --- 0.01789 0.01821 0.01972 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02235 Eigenvalues --- 0.02251 0.02263 0.02269 0.02280 0.02464 Eigenvalues --- 0.02505 0.02770 0.02957 0.03848 0.04108 Eigenvalues --- 0.04745 0.04899 0.05103 0.05549 0.05596 Eigenvalues --- 0.05677 0.05706 0.05925 0.05983 0.06733 Eigenvalues --- 0.06787 0.08044 0.08906 0.09284 0.12350 Eigenvalues --- 0.13257 0.14047 0.15124 0.15868 0.15931 Eigenvalues --- 0.15997 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16045 0.16091 0.16282 0.16313 0.17072 Eigenvalues --- 0.17872 0.18691 0.19863 0.20304 0.21895 Eigenvalues --- 0.22494 0.22735 0.23128 0.23673 0.23894 Eigenvalues --- 0.24085 0.24237 0.24808 0.24852 0.24990 Eigenvalues --- 0.25039 0.25715 0.25847 0.26308 0.26502 Eigenvalues --- 0.27558 0.28478 0.28863 0.29516 0.30634 Eigenvalues --- 0.31695 0.32793 0.33443 0.34380 0.34446 Eigenvalues --- 0.34501 0.34536 0.34673 0.34816 0.35087 Eigenvalues --- 0.35374 0.35402 0.35454 0.35489 0.35506 Eigenvalues --- 0.35593 0.35707 0.35819 0.35913 0.36261 Eigenvalues --- 0.37242 0.41126 0.41546 0.42019 0.42427 Eigenvalues --- 0.42717 0.43307 0.44078 0.45431 0.45729 Eigenvalues --- 0.46484 0.46768 0.47168 0.47524 0.47620 Eigenvalues --- 0.47802 0.48444 0.49806 0.50672 0.51952 Eigenvalues --- 0.52982 0.53763 0.55352 0.56553 0.60843 Eigenvalues --- 0.62227 0.64859 1.25631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.47290930D-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= 5.45842074D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010922 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 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D119 3.14119 -0.00000 0.00000 0.00001 0.00001 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000697 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-3.351831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751869 -1.712655 2.562062 2 9 0 -3.569357 -1.145756 1.730516 3 9 0 -7.009899 -1.112743 -1.440227 4 8 0 -0.873816 0.292740 -1.257300 5 7 0 -2.132600 2.040585 0.733074 6 7 0 1.550763 -1.017031 0.228915 7 7 0 -1.825402 2.744040 -0.379233 8 7 0 -3.487161 3.760996 0.754782 9 7 0 8.663368 0.924416 -1.671535 10 6 0 -1.561686 -0.208883 -0.138280 11 6 0 -0.886395 -1.561283 0.255634 12 6 0 -1.439550 0.801502 1.027147 13 6 0 -3.038332 -0.457146 -0.476497 14 6 0 -0.805028 -2.512099 -0.941764 15 6 0 0.478825 -1.382222 0.865498 16 6 0 -3.969026 -0.908929 0.460790 17 6 0 -3.519351 -0.240472 -1.770144 18 6 0 2.652615 -0.967545 1.054371 19 6 0 -5.304024 -1.136713 0.169095 20 6 0 -4.850801 -0.454901 -2.114240 21 6 0 -3.124194 2.658640 1.393117 22 6 0 2.404565 -1.314442 2.360304 23 6 0 -5.722108 -0.900007 -1.132159 24 6 0 3.949598 -0.565395 0.490608 25 6 0 -2.668031 3.763318 -0.322787 26 6 0 5.112974 -0.515710 1.274688 27 6 0 4.036619 -0.219870 -0.866639 28 6 0 6.325376 -0.133830 0.724837 29 6 0 5.244061 0.163606 -1.428445 30 6 0 6.398442 0.208996 -0.633971 31 6 0 7.646736 0.603293 -1.205818 32 1 0 -1.526311 -2.011763 1.020288 33 1 0 -0.381778 1.026972 1.184819 34 1 0 -1.860955 0.400191 1.948589 35 1 0 -0.152365 -2.098447 -1.711927 36 1 0 -1.796652 -2.676594 -1.370958 37 1 0 -0.403175 -3.478099 -0.625143 38 1 0 -1.073611 1.247821 -1.313362 39 1 0 -2.815767 0.099237 -2.521693 40 1 0 -5.988853 -1.486023 0.932536 41 1 0 -5.210528 -0.283190 -3.122460 42 1 0 -3.537451 2.281024 2.318048 43 1 0 3.087673 -1.359661 3.196369 44 1 0 -2.682535 4.530236 -1.085193 45 1 0 5.078420 -0.778010 2.326793 46 1 0 3.139469 -0.256501 -1.474001 47 1 0 7.217687 -0.099546 1.340655 48 1 0 5.299275 0.428670 -2.478981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436873 0.000000 3 F 8.753471 4.678892 0.000000 4 O 4.609988 4.273436 6.297647 0.000000 5 N 5.074660 3.634822 6.201189 2.932762 0.000000 6 N 2.562362 5.337322 8.722392 3.130961 4.813559 7 N 5.929222 4.756357 6.548242 2.772254 1.351461 8 N 7.155173 5.003502 6.401647 4.786110 2.189776 9 N 9.352503 12.864647 15.806797 9.567052 11.116695 10 C 3.860792 2.898426 5.674068 1.406057 2.478973 11 C 2.833096 3.089696 6.369806 2.393017 3.841149 12 C 3.671412 2.970290 6.386005 2.407820 1.449870 13 C 5.017446 2.372146 4.139073 2.420148 2.919258 14 C 3.916611 4.080379 6.380211 2.823370 5.029360 15 C 1.749877 4.146317 7.840278 3.023475 4.307282 16 C 5.229548 1.352045 3.591979 3.738472 3.485144 17 C 6.259286 3.616167 3.612980 2.747031 3.659563 18 C 2.537943 6.261140 9.980395 4.400893 5.661304 19 C 6.536960 2.333921 2.345314 4.868746 4.524513 20 C 7.405381 4.111147 2.355578 4.136391 4.660822 21 C 5.958064 3.845184 6.111453 4.205520 1.341979 22 C 1.711924 6.009395 10.154646 5.139832 5.872814 23 C 7.498003 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642570 11.141736 5.201625 6.621409 25 C 7.071375 5.396985 6.623930 4.017142 2.090296 26 C 4.702047 8.717087 12.437494 6.550283 7.702359 27 C 4.977346 8.090325 11.097377 4.952551 6.762249 28 C 6.077175 9.997055 13.545306 7.479251 8.733013 29 C 6.294783 9.453560 12.320257 6.121632 7.912670 30 C 6.766916 10.333594 13.497431 7.299403 8.831886 31 C 8.191442 11.725271 14.758613 8.526365 10.072762 32 H 2.767063 2.329899 6.077179 3.305131 4.107505 33 H 3.269176 3.896048 7.443200 2.597142 2.072888 34 H 3.415746 2.314335 6.347020 3.356146 2.059650 35 H 4.385597 4.943062 6.933340 2.538690 5.199129 36 H 4.784641 3.886526 5.443194 3.111509 5.176059 37 H 3.822198 4.584066 7.064565 3.852318 5.940668 38 H 5.207275 4.606859 6.389668 0.977364 2.436767 39 H 6.469586 4.494351 4.497689 2.325361 3.850852 40 H 6.938592 2.570314 2.609957 5.841488 5.229477 41 H 8.361062 5.195079 2.599193 4.755796 5.453321 42 H 5.865772 3.476929 6.140047 4.881736 2.131563 43 H 2.446002 6.819862 11.113952 6.185385 6.699309 44 H 8.004455 6.397778 7.120066 4.610582 3.131595 45 H 4.432602 8.676107 12.666094 7.030032 7.904634 46 H 4.910277 7.487860 10.185478 4.056486 6.159748 47 H 6.775009 10.844670 14.532173 8.507390 9.611305 48 H 7.118728 9.942400 12.448724 6.294286 8.255201 6 7 8 9 10 6 N 0.000000 7 N 5.090578 0.000000 8 N 6.963243 2.254248 0.000000 9 N 7.613808 10.723590 12.710962 0.000000 10 C 3.236553 2.974451 4.501662 10.401297 0.000000 11 C 2.497331 4.452033 5.944728 10.054385 1.562105 12 C 3.589736 2.429041 3.609085 10.457865 1.547261 13 C 4.676630 3.424653 4.417037 11.843421 1.535092 14 C 3.025801 5.383735 7.030209 10.099145 2.554001 15 C 1.299097 4.887213 6.495690 8.873774 2.558902 16 C 5.525715 4.317979 4.703916 12.941614 2.577642 17 C 5.505029 3.702892 4.731600 12.238682 2.548810 18 C 1.377645 5.990303 7.755366 6.865802 4.445033 19 C 6.856093 5.240392 5.256574 14.238126 3.867873 20 C 6.840058 4.732495 5.278692 13.591589 3.844895 21 C 6.059798 2.198949 1.324539 12.302287 3.606841 22 C 2.315221 6.470623 7.940416 7.774370 4.816257 23 C 7.400058 5.387976 5.502771 14.510733 4.332961 24 C 2.454968 6.712646 8.607720 5.395742 5.558494 25 C 6.399557 1.323683 1.353564 11.759213 4.127520 26 C 3.746240 7.842353 9.618879 4.833166 6.829474 27 C 2.831110 6.586777 8.665078 4.833638 5.645498 28 C 4.880872 8.714143 10.557293 3.511224 7.934504 29 C 4.216775 7.598473 9.692364 3.511351 6.936964 30 C 5.074220 8.609469 10.595777 2.591960 7.986487 31 C 6.468755 9.746151 11.737918 1.163423 9.305606 32 H 3.329287 4.966465 6.102473 10.940595 2.143340 33 H 2.970928 2.734709 4.159714 9.485987 2.161045 34 H 4.074999 3.303581 3.919787 11.141880 2.194438 35 H 2.799459 5.293846 7.179038 9.319683 2.834255 36 H 4.064349 5.510682 6.987071 11.066601 2.768447 37 H 3.256401 6.387348 7.988721 10.133079 3.502421 38 H 3.794142 1.917409 4.051974 9.748931 1.934172 39 H 5.280007 3.544847 4.959289 11.540114 2.710777 40 H 7.586887 6.078527 5.815605 15.075775 4.730491 41 H 7.581906 5.305515 5.861608 14.001732 4.714329 42 H 6.413389 3.228130 2.153288 12.908026 4.017068 43 H 3.359356 7.332366 8.683945 7.746088 5.836156 44 H 7.100695 2.103225 2.150503 11.919533 4.961069 45 H 4.111276 8.209152 9.820538 5.633536 7.105738 46 H 2.449962 5.903534 8.063497 5.652172 4.887461 47 H 5.847373 9.634390 11.394771 3.494536 8.903741 48 H 4.845007 7.780161 9.937962 3.494976 7.277235 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530068 0.000000 14 C 1.531155 3.906301 3.070335 0.000000 15 C 1.505928 2.911175 3.876481 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814211 4.491233 17 C 3.575022 3.638148 1.397087 3.635115 4.922968 18 C 3.676289 4.458260 5.915315 4.280829 2.221035 19 C 4.438829 4.407617 2.451930 4.833908 5.829802 20 C 4.749411 4.804529 2.442796 4.687755 6.176057 21 C 4.910129 2.533954 3.634687 6.129172 5.439549 22 C 3.914202 4.586038 6.197380 4.758100 2.438753 23 C 5.074187 5.089011 2.797976 5.178105 6.532589 24 C 4.943059 5.585625 7.055365 5.333649 3.585250 25 C 5.644481 3.479057 4.239465 6.575315 6.147462 26 C 6.174474 6.688191 8.337498 6.627291 4.732190 27 C 5.224457 5.883711 7.089672 5.357379 4.124228 28 C 7.366641 7.826896 9.445992 7.699115 5.980002 29 C 6.587401 7.148951 8.359998 6.632325 5.509921 30 C 7.549446 8.033959 9.461567 7.706430 6.310487 31 C 8.923876 9.358740 10.762301 9.011532 7.720853 32 H 1.094130 2.814611 2.635034 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150485 2.578142 34 H 2.768257 1.089811 2.828831 4.236811 3.134430 35 H 2.167635 4.191548 3.542451 1.090975 2.748545 36 H 2.172163 4.239762 2.695882 1.092971 3.443099 37 H 2.164129 4.703097 4.011522 1.093110 2.718940 38 H 3.223021 2.410621 2.732651 3.787773 3.751615 39 H 3.767406 3.870584 2.131180 3.654904 4.951981 40 H 5.147712 5.092925 3.427759 5.606950 6.468858 41 H 5.634108 5.711049 3.427801 5.397399 7.034232 42 H 5.103427 2.873430 3.944132 6.408318 5.626699 43 H 4.947907 5.465518 7.199473 5.797015 3.498508 44 H 6.490805 4.462113 5.036972 7.289726 6.982589 45 H 6.362565 6.831389 8.593198 6.950215 4.863819 46 H 4.571835 5.323770 6.261031 4.574938 3.717463 47 H 8.306027 8.709646 10.421893 8.682960 6.876285 48 H 7.049861 7.605505 8.620343 6.947926 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.648452 6.826397 0.000000 19 C 1.385349 2.783695 8.007524 0.000000 20 C 2.759429 1.391812 8.161137 2.425675 0.000000 21 C 3.782925 4.308970 6.829019 4.544732 4.997686 22 C 6.662976 7.301150 1.373800 8.015942 8.567420 23 C 2.368726 2.386241 8.655718 1.387114 1.386282 24 C 7.926129 7.810364 1.470279 9.276816 9.178479 25 C 4.912888 4.341649 7.251683 5.585759 5.076136 26 C 9.126872 9.157718 2.511187 10.493895 10.524512 27 C 8.144153 7.609825 2.482894 9.442509 8.977639 28 C 10.326917 10.156523 3.780588 11.685785 11.535614 29 C 9.465755 8.779375 3.762907 10.747328 10.137017 30 C 10.484877 9.992774 4.273870 11.806929 11.365625 31 C 11.831751 11.212132 5.702388 13.139262 12.575112 32 H 2.737908 3.859559 4.307549 3.970058 4.827144 33 H 4.140082 4.492503 3.633547 5.471904 5.749079 34 H 2.893321 4.121857 4.800276 4.169340 5.116341 35 H 4.550006 3.846044 4.098690 5.568013 4.993836 36 H 3.346513 3.010271 5.347808 4.128518 3.849184 37 H 4.527161 4.637221 4.296685 5.489192 5.580190 38 H 4.022762 2.899191 4.939512 5.077408 4.219933 39 H 3.352852 1.084094 6.620382 3.867731 2.148128 40 H 2.152971 3.867081 8.657866 1.083443 3.411923 41 H 3.843509 2.165794 8.929910 3.401703 1.084157 42 H 3.716378 4.803289 7.104013 4.406779 5.371718 43 H 7.581791 8.340960 2.220627 8.923826 9.593776 44 H 5.799107 4.891736 7.954066 6.368654 5.532803 45 H 9.238798 9.539157 2.745817 10.610348 10.881940 46 H 7.395931 6.665422 2.671194 8.646799 8.018335 47 H 11.250414 11.179487 4.655670 12.619094 12.558304 48 H 9.814929 8.872338 4.630205 11.040502 10.194989 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078399 8.855047 0.000000 24 C 7.826076 2.538496 9.812606 0.000000 25 C 2.091106 7.662496 5.632856 7.949364 0.000000 26 C 8.828447 3.025230 11.105836 1.403814 9.022530 27 C 8.041739 3.778207 9.786002 1.403238 7.817538 28 C 9.876177 4.409235 12.213817 2.425990 9.857314 29 C 9.176824 4.960038 11.021611 2.426899 8.762511 30 C 10.039444 5.218965 12.181371 2.803782 9.743252 31 C 11.269067 6.623843 13.453302 4.232319 10.824044 32 H 4.950242 4.211138 4.844970 5.688420 6.038123 33 H 3.197902 3.824616 6.131945 4.666732 3.871358 34 H 2.646680 4.615640 5.107840 6.067998 4.137770 35 H 6.411157 4.871921 5.726641 4.901787 6.528290 36 H 6.153633 5.781695 4.315378 6.398593 6.582585 37 H 7.009771 4.634405 5.932510 5.354940 7.593359 38 H 3.677000 5.670866 5.123916 5.636905 3.138652 39 H 4.687367 7.285893 3.372849 7.435446 4.275805 40 H 5.059311 8.515716 2.162760 9.990780 6.337134 41 H 5.779064 9.440012 2.145572 9.850981 5.538654 42 H 1.081144 6.945265 5.176448 8.215689 3.150730 43 H 7.614838 1.080596 9.826478 2.948715 8.470979 44 H 3.136870 8.479994 6.223243 8.510805 1.081498 45 H 8.942327 2.727340 11.341545 2.165876 9.362235 46 H 7.480100 4.044900 8.891485 2.147420 7.156206 47 H 10.703497 5.067721 13.198251 3.408812 10.743192 48 H 9.535237 5.902242 11.182585 3.410022 8.902079 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789015 0.000000 29 C 2.790266 1.385856 2.427825 0.000000 30 C 2.412593 2.411694 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141463 8.078546 7.521068 8.394644 33 H 5.707911 5.028452 6.822387 6.262956 7.067423 34 H 7.066025 6.564402 8.294502 7.870298 8.655854 35 H 6.256894 4.668100 7.194349 5.858213 7.028467 36 H 7.707906 6.349558 8.765007 7.592212 8.719481 37 H 6.543165 5.512363 7.634132 6.767465 7.736714 38 H 6.934111 5.335554 7.797963 6.411065 7.574451 39 H 8.812242 7.056644 9.703338 8.133889 9.406231 40 H 11.149401 10.264028 12.389988 11.596287 12.600481 41 H 11.223355 9.518534 12.161459 10.600366 11.882887 42 H 9.150966 8.588553 10.278384 9.779295 10.570226 43 H 2.916669 4.325235 4.253687 5.325341 5.300320 44 H 9.581262 8.231544 10.303989 9.056280 10.066820 45 H 1.084859 3.405125 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387592 3.251297 0.000000 34 H 10.019368 2.606003 1.778809 0.000000 35 H 8.269312 3.059451 4.267553 4.749932 0.000000 36 H 9.998126 2.496626 4.717019 4.526603 1.776005 37 H 9.044115 2.473665 4.855109 4.877536 1.774104 38 H 8.744796 4.034321 2.601599 3.461028 3.493573 39 H 10.556968 4.320260 4.530257 4.581012 3.546723 40 H 13.959481 4.494261 6.149640 4.650775 6.436835 41 H 13.029529 5.807218 6.601970 6.115733 5.556058 42 H 11.845609 4.914965 3.579822 2.546501 6.846844 43 H 6.634569 5.142899 4.666845 5.398421 5.927480 44 H 11.051212 6.969050 4.766477 5.190000 7.122780 45 H 4.580784 6.844821 5.863091 7.048839 6.739134 46 H 4.596370 5.574220 4.595194 6.095048 3.779623 47 H 2.676302 8.956378 7.684088 9.112687 8.223839 48 H 2.676193 8.049175 6.786440 8.418616 6.057646 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990882 4.822598 0.000000 39 H 3.173015 4.713261 2.411310 0.000000 40 H 4.929310 6.131439 6.056200 4.951083 0.000000 41 H 4.522245 6.289252 4.767694 2.498410 4.300650 42 H 6.420056 7.187041 4.508343 5.357623 4.703154 43 H 6.815528 5.592652 6.667303 8.347168 9.355438 44 H 7.266695 8.339099 3.662642 4.659940 7.155302 45 H 8.033966 6.786184 7.429819 9.305674 11.177199 46 H 5.498433 4.863084 4.476476 6.057148 9.519948 47 H 9.759730 8.564842 8.809361 10.753020 13.285390 48 H 7.824486 7.156640 6.530189 8.121838 11.946813 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485539 7.610407 0.000000 44 H 5.806055 4.167960 9.290746 0.000000 45 H 11.653398 9.142811 2.248901 10.002578 0.000000 46 H 8.511204 8.087022 4.799167 7.547169 4.298550 47 H 13.206576 11.058725 4.699849 11.195268 2.451376 48 H 10.553520 10.224012 6.348142 9.081563 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741633 0.0622685 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1781805652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 -0.000005 -0.000003 Rot= 1.000000 -0.000000 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3391 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000348 -0.000003054 -0.000002047 2 9 0.000000301 -0.000002276 -0.000000929 3 9 -0.000000301 0.000001433 -0.000000277 4 8 -0.000000123 0.000001590 0.000000620 5 7 0.000000022 -0.000000836 0.000002971 6 7 0.000000108 -0.000000063 -0.000001274 7 7 -0.000000379 0.000000187 0.000003845 8 7 -0.000000197 -0.000000982 0.000005287 9 7 -0.000000090 0.000002488 -0.000000059 10 6 -0.000000166 -0.000000060 0.000000134 11 6 -0.000000016 -0.000000255 -0.000001741 12 6 0.000000082 -0.000001333 0.000001391 13 6 -0.000000128 0.000000436 -0.000000048 14 6 -0.000000039 0.000001110 -0.000002823 15 6 0.000000319 -0.000001301 -0.000001594 16 6 0.000000234 -0.000000735 -0.000000393 17 6 -0.000000081 0.000001971 0.000000518 18 6 0.000000286 -0.000001224 -0.000001627 19 6 0.000000131 -0.000000453 -0.000000439 20 6 -0.000000310 0.000002396 0.000000173 21 6 0.000000304 -0.000002222 0.000003888 22 6 0.000000386 -0.000002881 -0.000002005 23 6 -0.000000053 0.000001159 -0.000000174 24 6 0.000000033 -0.000000496 -0.000001169 25 6 -0.000000010 0.000000368 0.000004920 26 6 -0.000000024 -0.000001443 -0.000001296 27 6 0.000000019 0.000001276 -0.000000755 28 6 0.000000230 -0.000000609 -0.000001086 29 6 -0.000000207 0.000001950 -0.000000344 30 6 0.000000078 0.000001094 -0.000000681 31 6 -0.000000732 0.000001570 0.000000004 32 1 0.000000204 -0.000001335 -0.000002165 33 1 0.000000080 -0.000001496 0.000001431 34 1 0.000000292 -0.000002506 0.000000874 35 1 -0.000000155 0.000002064 -0.000002458 36 1 -0.000000081 0.000001586 -0.000002914 37 1 0.000000058 0.000000740 -0.000004104 38 1 -0.000000219 0.000001511 0.000001769 39 1 -0.000000429 0.000002926 0.000000609 40 1 0.000000171 -0.000001419 -0.000000847 41 1 -0.000000431 0.000003608 0.000000491 42 1 0.000000273 -0.000002987 0.000003387 43 1 0.000000482 -0.000003853 -0.000001925 44 1 -0.000000361 0.000001247 0.000006037 45 1 0.000000472 -0.000002664 -0.000001521 46 1 -0.000000166 0.000001920 -0.000000581 47 1 0.000000182 -0.000001393 -0.000001000 48 1 -0.000000401 0.000003248 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001647 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 0.000000069 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 22 23 24 25 26 27 28 67 DE= 5.91D-12 DEPred=-3.35D-11 R=-1.76D-01 Trust test=-1.76D-01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00227 0.00332 0.00345 0.00479 Eigenvalues --- 0.00523 0.00986 0.01205 0.01411 0.01494 Eigenvalues --- 0.01791 0.01820 0.01972 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02235 Eigenvalues --- 0.02254 0.02263 0.02269 0.02282 0.02464 Eigenvalues --- 0.02506 0.02779 0.02953 0.03871 0.04433 Eigenvalues --- 0.04748 0.04899 0.05107 0.05547 0.05595 Eigenvalues --- 0.05680 0.05740 0.05931 0.05997 0.06760 Eigenvalues --- 0.06822 0.08051 0.08908 0.09287 0.12352 Eigenvalues --- 0.13388 0.14126 0.15107 0.15877 0.15928 Eigenvalues --- 0.15996 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16042 0.16091 0.16285 0.16315 0.17126 Eigenvalues --- 0.17877 0.18706 0.19803 0.20329 0.21908 Eigenvalues --- 0.22493 0.22719 0.23105 0.23672 0.23935 Eigenvalues --- 0.24088 0.24239 0.24808 0.24843 0.24989 Eigenvalues --- 0.25040 0.25727 0.25832 0.26305 0.26499 Eigenvalues --- 0.27559 0.28482 0.28923 0.29584 0.30622 Eigenvalues --- 0.31699 0.32789 0.33466 0.34375 0.34446 Eigenvalues --- 0.34498 0.34534 0.34667 0.34817 0.35080 Eigenvalues --- 0.35373 0.35402 0.35456 0.35489 0.35506 Eigenvalues --- 0.35593 0.35716 0.35820 0.35910 0.36254 Eigenvalues --- 0.37247 0.41130 0.41604 0.42029 0.42412 Eigenvalues --- 0.42731 0.43335 0.44082 0.45459 0.45718 Eigenvalues --- 0.46482 0.46761 0.47161 0.47526 0.47623 Eigenvalues --- 0.47804 0.48379 0.49796 0.50669 0.51928 Eigenvalues --- 0.52964 0.53728 0.55336 0.56561 0.60828 Eigenvalues --- 0.62200 0.64875 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.83832793D-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: 0.41091 0.58909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006108 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 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1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 0.00000 2.11035 A50 2.12413 0.00000 -0.00000 0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 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0.00000 -3.07514 D43 1.12341 0.00000 -0.00000 0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 0.00000 -0.00000 -0.96854 D46 -3.05317 0.00000 -0.00000 0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 -0.00000 0.00000 -0.00000 1.12997 D48 -3.09966 0.00000 0.00000 -0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 -0.00000 0.00000 0.04684 D50 1.12328 0.00000 0.00000 -0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 -0.00000 0.00000 -2.01340 D52 -0.98961 -0.00000 0.00000 -0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 -0.00000 0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 0.00000 -3.06320 D57 -1.07263 -0.00000 0.00000 -0.00000 0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D86 3.13828 0.00000 0.00001 0.00000 0.00001 3.13829 D87 -3.14029 -0.00000 -0.00001 0.00000 -0.00001 -3.14030 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12386 0.00000 0.00006 0.00000 0.00007 -3.12379 D90 0.01801 0.00000 0.00006 0.00000 0.00007 0.01808 D91 0.01633 0.00000 0.00007 0.00000 0.00007 0.01640 D92 -3.12499 0.00000 0.00007 0.00000 0.00008 -3.12491 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14124 0.00000 0.00001 -0.00000 0.00001 -3.14123 D102 0.00151 0.00000 0.00001 -0.00000 0.00001 0.00152 D103 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14035 -0.00000 0.00001 0.00000 0.00001 -3.14034 D105 3.14146 -0.00000 -0.00001 0.00000 -0.00001 3.14145 D106 0.00077 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 0.00000 -0.00001 -0.00000 -0.00001 3.14020 D112 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 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 0.000061 0.000004 NO Predicted change in Energy=-3.818761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712698 2.562062 2 9 0 -3.569349 -1.145722 1.730533 3 9 0 -7.009910 -1.112730 -1.440189 4 8 0 -0.873814 0.292703 -1.257321 5 7 0 -2.132570 2.040587 0.733036 6 7 0 1.550756 -1.017040 0.228923 7 7 0 -1.825378 2.744020 -0.379287 8 7 0 -3.487111 3.761014 0.754732 9 7 0 8.663335 0.924511 -1.671507 10 6 0 -1.561682 -0.208899 -0.138290 11 6 0 -0.886401 -1.561298 0.255640 12 6 0 -1.439529 0.801502 1.027123 13 6 0 -3.038332 -0.457153 -0.476494 14 6 0 -0.805040 -2.512129 -0.941748 15 6 0 0.478819 -1.382242 0.865503 16 6 0 -3.969025 -0.908912 0.460806 17 6 0 -3.519357 -0.240497 -1.770142 18 6 0 2.652610 -0.967566 1.054377 19 6 0 -5.304027 -1.136688 0.169123 20 6 0 -4.850811 -0.454920 -2.114226 21 6 0 -3.124148 2.658665 1.393081 22 6 0 2.404562 -1.314482 2.360305 23 6 0 -5.722116 -0.900001 -1.132133 24 6 0 3.949589 -0.565399 0.490618 25 6 0 -2.667994 3.763308 -0.322848 26 6 0 5.112983 -0.515799 1.274676 27 6 0 4.036586 -0.219768 -0.866603 28 6 0 6.325379 -0.133894 0.724829 29 6 0 5.244021 0.163734 -1.428406 30 6 0 6.398421 0.209041 -0.633953 31 6 0 7.646708 0.603365 -1.205795 32 1 0 -1.526322 -2.011765 1.020297 33 1 0 -0.381754 1.026964 1.184784 34 1 0 -1.860931 0.400208 1.948573 35 1 0 -0.152373 -2.098490 -1.711915 36 1 0 -1.796666 -2.676620 -1.370942 37 1 0 -0.403196 -3.478128 -0.625116 38 1 0 -1.073604 1.247784 -1.313397 39 1 0 -2.815774 0.099192 -2.521702 40 1 0 -5.988854 -1.485979 0.932574 41 1 0 -5.210542 -0.283222 -3.122448 42 1 0 -3.537397 2.281069 2.318024 43 1 0 3.087670 -1.359706 3.196371 44 1 0 -2.682500 4.530214 -1.085267 45 1 0 5.078450 -0.778189 2.326759 46 1 0 3.139422 -0.256335 -1.473948 47 1 0 7.217705 -0.099677 1.340629 48 1 0 5.299217 0.428882 -2.478921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753466 4.678892 0.000000 4 O 4.610007 4.273436 6.297647 0.000000 5 N 5.074688 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337309 8.722390 3.130956 4.813533 7 N 5.929254 4.756350 6.548237 2.772251 1.351461 8 N 7.155201 5.003500 6.401654 4.786112 2.189777 9 N 9.352503 12.864615 15.806786 9.567024 11.116610 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833096 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407819 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919259 14 C 3.916598 4.080387 6.380217 2.823366 5.029360 15 C 1.749877 4.146310 7.840276 3.023481 4.307280 16 C 5.229548 1.352045 3.591979 3.738472 3.485143 17 C 6.259291 3.616167 3.612980 2.747032 3.659566 18 C 2.537943 6.261126 9.980392 4.400897 5.661289 19 C 6.536956 2.333921 2.345314 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660825 21 C 5.958089 3.845184 6.111463 4.205522 1.341979 22 C 1.711924 6.009386 10.154642 5.139846 5.872824 23 C 7.498000 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642552 11.141733 5.201619 6.621373 25 C 7.071407 5.396980 6.623929 4.017142 2.090296 26 C 4.702049 8.717081 12.437498 6.550299 7.702371 27 C 4.977345 8.090288 11.097363 4.952506 6.762140 28 C 6.077177 9.997044 13.545308 7.479256 8.733002 29 C 6.294782 9.453522 12.320241 6.121586 7.912554 30 C 6.766916 10.333568 13.497423 7.299382 8.831818 31 C 8.191442 11.725241 14.758604 8.526339 10.072684 32 H 2.767061 2.329899 6.077170 3.305130 4.107507 33 H 3.269210 3.896046 7.443200 2.597141 2.072888 34 H 3.415766 2.314333 6.347021 3.356147 2.059651 35 H 4.385586 4.943070 6.933352 2.538687 5.199127 36 H 4.784630 3.886541 5.443203 3.111502 5.176060 37 H 3.822175 4.584073 7.064568 3.852315 5.940668 38 H 5.207301 4.606857 6.389666 0.977365 2.436767 39 H 6.469595 4.494351 4.497689 2.325363 3.850857 40 H 6.938585 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453325 42 H 5.865792 3.476934 6.140064 4.881739 2.131563 43 H 2.446002 6.819852 11.113947 6.185401 6.699322 44 H 8.004488 6.397772 7.120061 4.610580 3.131596 45 H 4.432606 8.676117 12.666107 7.030070 7.904698 46 H 4.910274 7.487812 10.185455 4.056406 6.159588 47 H 6.775012 10.844665 14.532180 8.507407 9.611323 48 H 7.118726 9.942352 12.448701 6.294216 8.255042 6 7 8 9 10 6 N 0.000000 7 N 5.090557 0.000000 8 N 6.963216 2.254247 0.000000 9 N 7.613806 10.723505 12.710851 0.000000 10 C 3.236542 2.974448 4.501663 10.401267 0.000000 11 C 2.497331 4.452030 5.944728 10.054383 1.562104 12 C 3.589710 2.429041 3.609086 10.457801 1.547261 13 C 4.676624 3.424648 4.417041 11.843398 1.535092 14 C 3.025812 5.383730 7.030211 10.099167 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525707 4.317972 4.703918 12.941589 2.577641 17 C 5.505027 3.702888 4.731608 12.238667 2.548810 18 C 1.377645 5.990296 7.755349 6.865801 4.445030 19 C 6.856087 5.240386 5.256578 14.238106 3.867873 20 C 6.840057 4.732491 5.278702 13.591578 3.844895 21 C 6.059769 2.198949 1.324540 12.302185 3.606843 22 C 2.315221 6.470641 7.940425 7.774371 4.816263 23 C 7.400056 5.387970 5.502778 14.510719 4.332961 24 C 2.454967 6.712618 8.607678 5.395741 5.558482 25 C 6.399534 1.323683 1.353564 11.759110 4.127519 26 C 3.746239 7.842376 9.618892 4.833166 6.829481 27 C 2.831108 6.586664 8.664951 4.833638 5.645455 28 C 4.880870 8.714144 10.557280 3.511224 7.934502 29 C 4.216773 7.598351 9.692223 3.511351 6.936919 30 C 5.074218 8.609404 10.595692 2.591960 7.986463 31 C 6.468753 9.746073 11.737817 1.163423 9.305578 32 H 3.329288 4.966464 6.102475 10.940596 2.143339 33 H 2.970895 2.734712 4.159714 9.485912 2.161044 34 H 4.074972 3.303581 3.919787 11.141816 2.194439 35 H 2.799470 5.293840 7.179039 9.319704 2.834255 36 H 4.064358 5.510675 6.987076 11.066622 2.768447 37 H 3.256419 6.387344 7.988723 10.133122 3.502421 38 H 3.794133 1.917406 4.051974 9.748884 1.934172 39 H 5.280008 3.544846 4.959299 11.540101 2.710778 40 H 7.586880 6.078519 5.815607 15.075754 4.730490 41 H 7.581907 5.305512 5.861619 14.001726 4.714329 42 H 6.413358 3.228129 2.153288 12.907923 4.017072 43 H 3.359356 7.332390 8.683958 7.746091 5.836163 44 H 7.100674 2.103225 2.150503 11.919427 4.961067 45 H 4.111276 8.209232 9.820614 5.633536 7.105766 46 H 2.449960 5.903359 8.063315 5.652172 4.887393 47 H 5.847372 9.634421 11.394792 3.494535 8.903750 48 H 4.845005 7.779986 9.937765 3.494976 7.277173 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814218 4.491229 17 C 3.575019 3.638150 1.397087 3.635115 4.922968 18 C 3.676289 4.458245 5.915311 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833917 5.829798 20 C 4.749409 4.804531 2.442796 4.687758 6.176056 21 C 4.910130 2.533954 3.634693 6.129176 5.439544 22 C 3.914202 4.586044 6.197382 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178111 6.532587 24 C 4.943059 5.585593 7.055357 5.333660 3.585250 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688197 8.337504 6.627282 4.732190 27 C 5.224456 5.883623 7.089641 5.357416 4.124227 28 C 7.366640 7.826885 9.445991 7.699114 5.980002 29 C 6.587399 7.148861 8.359965 6.632362 5.509919 30 C 7.549444 8.033905 9.461549 7.706449 6.310486 31 C 8.923873 9.358680 10.762280 9.011552 7.720851 32 H 1.094130 2.814614 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191545 3.542458 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732650 3.787769 3.751621 39 H 3.767404 3.870587 2.131180 3.654901 4.951984 40 H 5.147712 5.092924 3.427759 5.606959 6.468853 41 H 5.634106 5.711051 3.427801 5.397399 7.034233 42 H 5.103430 2.873430 3.944142 6.408326 5.626692 43 H 4.947907 5.465527 7.199475 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831437 8.593221 6.950190 4.863821 46 H 4.571833 5.323642 6.260981 4.575000 3.717459 47 H 8.306026 8.709655 10.421901 8.682949 6.876285 48 H 7.049859 7.605385 8.620296 6.947978 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826398 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782930 4.308980 6.828998 4.544738 4.997697 22 C 6.662972 7.301155 1.373800 8.015936 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810362 1.470278 9.276806 9.178478 25 C 4.912885 4.341651 7.251672 5.585756 5.076138 26 C 9.126872 9.157729 2.511188 10.493895 10.524522 27 C 8.144123 7.609802 2.482894 9.442485 8.977622 28 C 10.326911 10.156528 3.780588 11.685781 11.535619 29 C 9.465723 8.779350 3.762907 10.747303 10.136998 30 C 10.484858 9.992763 4.273870 11.806913 11.365618 31 C 11.831728 11.212119 5.702388 13.139244 12.575103 32 H 2.737903 3.859551 4.307549 3.970052 4.827135 33 H 4.140081 4.492505 3.633527 5.471903 5.749080 34 H 2.893321 4.121859 4.800255 4.169340 5.116343 35 H 4.550015 3.846051 4.098694 5.568025 4.993846 36 H 3.346526 3.010269 5.347812 4.128531 3.849185 37 H 4.527166 4.637219 4.296693 5.489198 5.580190 38 H 4.022760 2.899190 4.939515 5.077406 4.219931 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083443 3.411923 41 H 3.843509 2.165794 8.929913 3.401703 1.084157 42 H 3.716388 4.803304 7.103986 4.406793 5.371735 43 H 7.581786 8.340964 2.220627 8.923819 9.593778 44 H 5.799102 4.891734 7.954060 6.368648 5.532801 45 H 9.238813 9.539182 2.745818 10.610360 10.881961 46 H 7.395887 6.665382 2.671192 8.646764 8.018305 47 H 11.250416 11.179500 4.655670 12.619095 12.558316 48 H 9.814886 8.872299 4.630205 11.040468 10.194959 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078409 8.855044 0.000000 24 C 7.826033 2.538496 9.812601 0.000000 25 C 2.091106 7.662512 5.632855 7.949330 0.000000 26 C 8.828453 3.025232 11.105841 1.403814 9.022552 27 C 8.041621 3.778206 9.785984 1.403238 7.817414 28 C 9.876159 4.409237 12.213818 2.425990 9.857310 29 C 9.176695 4.960038 11.021591 2.426899 8.762373 30 C 10.039365 5.218966 12.181361 2.803782 9.743176 31 C 11.268974 6.623844 13.453289 4.232318 10.823952 32 H 4.950246 4.211137 4.844962 5.688421 6.038123 33 H 3.197900 3.824628 6.131946 4.666692 3.871360 34 H 2.646680 4.615639 5.107841 6.067963 4.137770 35 H 6.411159 4.871916 5.726653 4.901796 6.528287 36 H 6.153641 5.781690 4.315387 6.398601 6.582582 37 H 7.009774 4.634395 5.932513 5.354959 7.593358 38 H 3.677001 5.670885 5.123914 5.636894 3.138651 39 H 4.687378 7.285903 3.372849 7.435448 4.275809 40 H 5.059316 8.515707 2.162760 9.990768 6.337130 41 H 5.779077 9.440016 2.145572 9.850983 5.538657 42 H 1.081144 6.945262 5.176464 8.215641 3.150730 43 H 7.614844 1.080596 9.826474 2.948716 8.471000 44 H 3.136870 8.480014 6.223238 8.510775 1.081498 45 H 8.942390 2.727345 11.341560 2.165877 9.362319 46 H 7.479933 4.044897 8.891456 2.147420 7.156021 47 H 10.703510 5.067724 13.198258 3.408812 10.743224 48 H 9.535062 5.902241 11.182555 3.410022 8.901882 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394645 33 H 5.707918 5.028346 6.822373 6.262849 7.067359 34 H 7.066024 6.564321 8.294486 7.870214 8.655801 35 H 6.256885 4.668140 7.194347 5.858251 7.028485 36 H 7.707898 6.349591 8.765005 7.592245 8.719497 37 H 6.543152 5.512431 7.634132 6.767533 7.736749 38 H 6.934134 5.335483 7.797971 6.410990 7.574416 39 H 8.812258 7.056623 9.703348 8.133865 9.406223 40 H 11.149398 10.264004 12.389981 11.596261 12.600463 41 H 11.223367 9.518521 12.161468 10.600351 11.882884 42 H 9.150963 8.588438 10.278359 9.779169 10.570144 43 H 2.916673 4.325235 4.253691 5.325343 5.300322 44 H 9.581291 8.231419 10.303991 9.056138 10.066744 45 H 1.084859 3.405125 2.129819 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387521 3.251302 0.000000 34 H 10.019308 2.606008 1.778809 0.000000 35 H 8.269332 3.059451 4.267545 4.749930 0.000000 36 H 9.998144 2.496626 4.717016 4.526608 1.776005 37 H 9.044155 2.473665 4.855106 4.877537 1.774104 38 H 8.744753 4.034321 2.601601 3.461029 3.493570 39 H 10.556957 4.320253 4.530259 4.581014 3.546726 40 H 13.959461 4.494256 6.149639 4.650774 6.436847 41 H 13.029524 5.807209 6.601972 6.115736 5.556066 42 H 11.845514 4.914972 3.579818 2.546501 6.846848 43 H 6.634571 5.142898 4.666859 5.398422 5.927474 44 H 11.051118 6.969049 4.766479 5.190001 7.122776 45 H 4.580784 6.844820 5.863149 7.048877 6.739109 46 H 4.596371 5.574223 4.595040 6.094935 3.779693 47 H 2.676302 8.956377 7.684099 9.112690 8.223827 48 H 2.676193 8.049178 6.786300 8.418507 6.057701 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173005 4.713257 2.411310 0.000000 40 H 4.929326 6.131446 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420070 7.187047 4.508345 5.357637 4.703166 43 H 6.815523 5.592640 6.667324 8.347178 9.355427 44 H 7.266689 8.339095 3.662640 4.659942 7.155294 45 H 8.033944 6.786139 7.429877 9.305705 11.177206 46 H 5.498486 4.863189 4.476353 6.057107 9.519916 47 H 9.759720 8.564824 8.809388 10.753039 13.285388 48 H 7.824533 7.156734 6.530077 8.121798 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242895 0.000000 43 H 10.485543 7.610404 0.000000 44 H 5.806055 4.167960 9.290772 0.000000 45 H 11.653420 9.142864 2.248909 10.002670 0.000000 46 H 8.511179 8.086865 4.799165 7.546979 4.298551 47 H 13.206592 11.058728 4.699854 11.195308 2.451375 48 H 10.553495 10.223846 6.348143 9.081355 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793709980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000291 -0.000003216 -0.000002018 2 9 0.000000265 -0.000002293 -0.000000822 3 9 -0.000000242 0.000001449 -0.000000266 4 8 -0.000000219 0.000001502 0.000000604 5 7 -0.000000141 -0.000000813 0.000002974 6 7 0.000000166 -0.000000286 -0.000001200 7 7 -0.000000201 0.000000274 0.000003901 8 7 -0.000000209 -0.000001036 0.000005428 9 7 -0.000000146 0.000002427 -0.000000048 10 6 -0.000000075 0.000000059 0.000000140 11 6 0.000000044 -0.000000354 -0.000001683 12 6 0.000000087 -0.000001285 0.000001337 13 6 -0.000000152 0.000000409 -0.000000097 14 6 -0.000000021 0.000001101 -0.000002875 15 6 0.000000303 -0.000001023 -0.000001734 16 6 0.000000221 -0.000000719 -0.000000497 17 6 -0.000000130 0.000001995 0.000000493 18 6 0.000000165 -0.000001139 -0.000001740 19 6 0.000000105 -0.000000465 -0.000000446 20 6 -0.000000252 0.000002396 0.000000196 21 6 0.000000306 -0.000002173 0.000003834 22 6 0.000000473 -0.000002805 -0.000001891 23 6 -0.000000128 0.000001129 -0.000000167 24 6 0.000000067 -0.000000452 -0.000001199 25 6 -0.000000018 0.000000232 0.000004878 26 6 0.000000011 -0.000001416 -0.000001270 27 6 -0.000000070 0.000001181 -0.000000630 28 6 0.000000165 -0.000000627 -0.000000941 29 6 -0.000000288 0.000001901 -0.000000381 30 6 0.000000034 0.000001093 -0.000000703 31 6 -0.000000501 0.000001677 -0.000000086 32 1 0.000000245 -0.000001346 -0.000002145 33 1 0.000000100 -0.000001509 0.000001435 34 1 0.000000297 -0.000002480 0.000000828 35 1 -0.000000169 0.000002065 -0.000002431 36 1 -0.000000071 0.000001590 -0.000002912 37 1 0.000000053 0.000000726 -0.000004109 38 1 -0.000000217 0.000001529 0.000001781 39 1 -0.000000386 0.000002958 0.000000639 40 1 0.000000179 -0.000001427 -0.000000851 41 1 -0.000000454 0.000003606 0.000000493 42 1 0.000000246 -0.000002967 0.000003372 43 1 0.000000535 -0.000003837 -0.000001946 44 1 -0.000000365 0.000001254 0.000006049 45 1 0.000000394 -0.000002658 -0.000001559 46 1 -0.000000146 0.000001907 -0.000000621 47 1 0.000000216 -0.000001366 -0.000001009 48 1 -0.000000368 0.000003232 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001645 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 0.000000048 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 22 23 24 25 26 27 68 DE= -1.36D-12 DEPred=-3.82D-11 R= 3.57D-02 Trust test= 3.57D-02 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00229 0.00329 0.00358 0.00476 Eigenvalues --- 0.00528 0.00988 0.01202 0.01412 0.01494 Eigenvalues --- 0.01792 0.01822 0.01973 0.02045 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02235 Eigenvalues --- 0.02255 0.02264 0.02269 0.02281 0.02465 Eigenvalues --- 0.02506 0.02778 0.02950 0.03858 0.04164 Eigenvalues --- 0.04743 0.04898 0.05109 0.05550 0.05595 Eigenvalues --- 0.05678 0.05727 0.05929 0.06005 0.06741 Eigenvalues --- 0.06790 0.08052 0.08905 0.09284 0.12341 Eigenvalues --- 0.13264 0.14055 0.15104 0.15872 0.15928 Eigenvalues --- 0.15995 0.16003 0.16006 0.16008 0.16012 Eigenvalues --- 0.16043 0.16090 0.16281 0.16312 0.17101 Eigenvalues --- 0.17858 0.18679 0.19774 0.20322 0.21904 Eigenvalues --- 0.22491 0.22713 0.23131 0.23676 0.23924 Eigenvalues --- 0.24087 0.24243 0.24802 0.24846 0.24991 Eigenvalues --- 0.25038 0.25729 0.25844 0.26302 0.26510 Eigenvalues --- 0.27560 0.28473 0.28981 0.29627 0.30573 Eigenvalues --- 0.31717 0.32789 0.33476 0.34371 0.34445 Eigenvalues --- 0.34502 0.34534 0.34675 0.34814 0.35090 Eigenvalues --- 0.35372 0.35402 0.35457 0.35488 0.35507 Eigenvalues --- 0.35592 0.35721 0.35820 0.35907 0.36266 Eigenvalues --- 0.37260 0.41171 0.41629 0.42024 0.42412 Eigenvalues --- 0.42732 0.43290 0.44080 0.45423 0.45711 Eigenvalues --- 0.46478 0.46749 0.47219 0.47525 0.47620 Eigenvalues --- 0.47806 0.48411 0.49794 0.50713 0.51896 Eigenvalues --- 0.52988 0.53702 0.55373 0.56547 0.60760 Eigenvalues --- 0.62217 0.64945 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.18290440D-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: 0.57403 0.42597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002223 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 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3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.068938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712713 2.562051 2 9 0 -3.569344 -1.145724 1.730533 3 9 0 -7.009917 -1.112719 -1.440176 4 8 0 -0.873817 0.292702 -1.257328 5 7 0 -2.132563 2.040584 0.733039 6 7 0 1.550755 -1.017043 0.228916 7 7 0 -1.825377 2.744017 -0.379285 8 7 0 -3.487101 3.761013 0.754745 9 7 0 8.663338 0.924519 -1.671494 10 6 0 -1.561682 -0.208900 -0.138295 11 6 0 -0.886402 -1.561302 0.255629 12 6 0 -1.439523 0.801497 1.027119 13 6 0 -3.038334 -0.457152 -0.476494 14 6 0 -0.805042 -2.512128 -0.941763 15 6 0 0.478818 -1.382250 0.865493 16 6 0 -3.969024 -0.908910 0.460808 17 6 0 -3.519363 -0.240492 -1.770140 18 6 0 2.652608 -0.967571 1.054372 19 6 0 -5.304027 -1.136683 0.169130 20 6 0 -4.850819 -0.454912 -2.114220 21 6 0 -3.124137 2.658662 1.393090 22 6 0 2.404560 -1.314494 2.360297 23 6 0 -5.722121 -0.899992 -1.132124 24 6 0 3.949588 -0.565400 0.490616 25 6 0 -2.667991 3.763307 -0.322839 26 6 0 5.112971 -0.515759 1.274687 27 6 0 4.036596 -0.219806 -0.866614 28 6 0 6.325368 -0.133853 0.724844 29 6 0 5.244033 0.163698 -1.428412 30 6 0 6.398421 0.209044 -0.633947 31 6 0 7.646710 0.603370 -1.205785 32 1 0 -1.526323 -2.011772 1.020285 33 1 0 -0.381747 1.026957 1.184777 34 1 0 -1.860922 0.400202 1.948571 35 1 0 -0.152374 -2.098487 -1.711927 36 1 0 -1.796668 -2.676616 -1.370957 37 1 0 -0.403200 -3.478129 -0.625134 38 1 0 -1.073607 1.247784 -1.313401 39 1 0 -2.815782 0.099197 -2.521702 40 1 0 -5.988853 -1.485974 0.932583 41 1 0 -5.210553 -0.283211 -3.122440 42 1 0 -3.537380 2.281067 2.318036 43 1 0 3.087667 -1.359723 3.196363 44 1 0 -2.682500 4.530214 -1.085257 45 1 0 5.078429 -0.778116 2.326778 46 1 0 3.139440 -0.256403 -1.473968 47 1 0 7.217685 -0.099603 1.340655 48 1 0 5.299237 0.428816 -2.478934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610009 4.273435 6.297648 0.000000 5 N 5.074687 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130958 4.813528 7 N 5.929256 4.756347 6.548233 2.772250 1.351461 8 N 7.155198 5.003499 6.401654 4.786113 2.189777 9 N 9.352502 12.864610 15.806795 9.567029 11.116603 10 C 3.860806 2.898424 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841148 12 C 3.671437 2.970286 6.386005 2.407820 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919259 14 C 3.916597 4.080391 6.380222 2.823364 5.029359 15 C 1.749877 4.146306 7.840275 3.023484 4.307278 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400899 5.661282 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405379 4.111147 2.355579 4.136392 4.660826 21 C 5.958085 3.845183 6.111465 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139849 5.872819 23 C 7.497995 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642545 11.141735 5.201623 6.621365 25 C 7.071407 5.396978 6.623926 4.017142 2.090296 26 C 4.702048 8.717067 12.437494 6.550293 7.702340 27 C 4.977346 8.090292 11.097375 4.952523 6.762158 28 C 6.077176 9.997031 13.545306 7.479252 8.732974 29 C 6.294782 9.453525 12.320254 6.121601 7.912568 30 C 6.766916 10.333562 13.497429 7.299387 8.831811 31 C 8.191442 11.725236 14.758612 8.526345 10.072676 32 H 2.767060 2.329898 6.077168 3.305130 4.107508 33 H 3.269213 3.896045 7.443200 2.597140 2.072888 34 H 3.415761 2.314332 6.347022 3.356147 2.059651 35 H 4.385586 4.943073 6.933360 2.538686 5.199127 36 H 4.784630 3.886548 5.443210 3.111497 5.176060 37 H 3.822175 4.584076 7.064572 3.852314 5.940667 38 H 5.207304 4.606856 6.389666 0.977365 2.436768 39 H 6.469595 4.494351 4.497689 2.325363 3.850858 40 H 6.938577 2.570315 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755797 5.453326 42 H 5.865786 3.476935 6.140069 4.881740 2.131562 43 H 2.446002 6.819842 11.113942 6.185404 6.699318 44 H 8.004490 6.397769 7.120056 4.610580 3.131596 45 H 4.432604 8.676095 12.666097 7.030057 7.904649 46 H 4.910275 7.487824 10.185473 4.056437 6.159630 47 H 6.775010 10.844647 14.532175 8.507398 9.611282 48 H 7.118727 9.942360 12.448720 6.294239 8.255072 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963211 2.254247 0.000000 9 N 7.613807 10.723504 12.710842 0.000000 10 C 3.236542 2.974447 4.501664 10.401268 0.000000 11 C 2.497332 4.452029 5.944728 10.054384 1.562104 12 C 3.589705 2.429041 3.609086 10.457794 1.547261 13 C 4.676624 3.424645 4.417042 11.843402 1.535092 14 C 3.025814 5.383728 7.030212 10.099172 2.554001 15 C 1.299098 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317969 4.703917 12.941589 2.577641 17 C 5.505029 3.702886 4.731610 12.238676 2.548810 18 C 1.377645 5.990293 7.755341 6.865801 4.445028 19 C 6.856087 5.240382 5.256577 14.238109 3.867873 20 C 6.840060 4.732488 5.278704 13.591588 3.844895 21 C 6.059763 2.198949 1.324540 12.302174 3.606844 22 C 2.315221 6.470641 7.940418 7.774370 4.816262 23 C 7.400057 5.387966 5.502778 14.510726 4.332961 24 C 2.454968 6.712614 8.607668 5.395741 5.558481 25 C 6.399531 1.323683 1.353564 11.759107 4.127519 26 C 3.746239 7.842350 9.618855 4.833165 6.829471 27 C 2.831109 6.586689 8.664972 4.833637 5.645466 28 C 4.880871 8.714120 10.557245 3.511223 7.934494 29 C 4.216774 7.598373 9.692242 3.511351 6.936929 30 C 5.074218 8.609402 10.595683 2.591960 7.986463 31 C 6.468754 9.746072 11.737808 1.163423 9.305579 32 H 3.329288 4.966463 6.102476 10.940597 2.143339 33 H 2.970887 2.734713 4.159713 9.485902 2.161044 34 H 4.074965 3.303581 3.919787 11.141805 2.194439 35 H 2.799472 5.293838 7.179041 9.319710 2.834256 36 H 4.064359 5.510671 6.987077 11.066627 2.768446 37 H 3.256422 6.387342 7.988724 10.133128 3.502421 38 H 3.794134 1.917406 4.051976 9.748888 1.934172 39 H 5.280012 3.544845 4.959302 11.540113 2.710778 40 H 7.586878 6.078515 5.815605 15.075755 4.730490 41 H 7.581911 5.305509 5.861621 14.001740 4.714329 42 H 6.413351 3.228129 2.153288 12.907908 4.017074 43 H 3.359356 7.332391 8.683952 7.746089 5.836162 44 H 7.100673 2.103225 2.150503 11.919428 4.961066 45 H 4.111277 8.209186 9.820554 5.633535 7.105749 46 H 2.449961 5.903411 8.063364 5.652172 4.887415 47 H 5.847372 9.634384 11.394740 3.494535 8.903737 48 H 4.845006 7.780027 9.937805 3.494976 7.277189 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586039 6.197379 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585585 7.055357 5.333663 3.585250 25 C 5.644480 3.479058 4.239462 6.575312 6.147463 26 C 6.174473 6.688171 8.337496 6.627294 4.732190 27 C 5.224457 5.883635 7.089652 5.357411 4.124227 28 C 7.366641 7.826863 9.445986 7.699125 5.980002 29 C 6.587401 7.148870 8.359976 6.632358 5.509920 30 C 7.549445 8.033898 9.461551 7.706453 6.310486 31 C 8.923875 9.358672 10.762283 9.011557 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767404 3.870588 2.131180 3.654900 4.951986 40 H 5.147712 5.092923 3.427759 5.606964 6.468850 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103431 2.873429 3.944146 6.408328 5.626688 43 H 4.947907 5.465523 7.199472 5.797009 3.498508 44 H 6.490802 4.462114 5.036967 7.289720 6.982592 45 H 6.362566 6.831397 8.593206 6.950208 4.863820 46 H 4.571835 5.323673 6.261002 4.574984 3.717461 47 H 8.306027 8.709624 10.421890 8.682964 6.876285 48 H 7.049861 7.605405 8.620313 6.947969 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782930 4.308983 6.828988 4.544739 4.997700 22 C 6.662966 7.301154 1.373800 8.015930 8.567421 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810365 1.470278 9.276804 9.178482 25 C 4.912882 4.341650 7.251668 5.585752 5.076136 26 C 9.126861 9.157726 2.511187 10.493887 10.524519 27 C 8.144131 7.609816 2.482894 9.442493 8.977636 28 C 10.326903 10.156527 3.780587 11.685774 11.535619 29 C 9.465730 8.779365 3.762907 10.747311 10.137013 30 C 10.484857 9.992770 4.273870 11.806914 11.365626 31 C 11.831728 11.212127 5.702387 13.139245 12.575112 32 H 2.737901 3.859548 4.307549 3.970049 4.827132 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116344 35 H 4.550020 3.846056 4.098696 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849188 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716391 4.803308 7.103974 4.406796 5.371740 43 H 7.581779 8.340964 2.220628 8.923812 9.593776 44 H 5.799098 4.891732 7.954058 6.368644 5.532798 45 H 9.238796 9.539172 2.745818 10.610344 10.881952 46 H 7.395903 6.665405 2.671192 8.646780 8.018327 47 H 11.250403 11.179495 4.655670 12.619084 12.558312 48 H 9.814900 8.872320 4.630205 11.040482 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078410 8.855041 0.000000 24 C 7.826022 2.538496 9.812603 0.000000 25 C 2.091106 7.662510 5.632851 7.949325 0.000000 26 C 8.828415 3.025231 11.105836 1.403814 9.022520 27 C 8.041638 3.778206 9.785995 1.403238 7.817440 28 C 9.876124 4.409236 12.213815 2.425990 9.857282 29 C 9.176709 4.960038 11.021603 2.426899 8.762397 30 C 10.039354 5.218966 12.181366 2.803782 9.743172 31 C 11.268963 6.623842 13.453295 4.232318 10.823948 32 H 4.950247 4.211136 4.844959 5.688421 6.038123 33 H 3.197899 3.824624 6.131945 4.666682 3.871360 34 H 2.646680 4.615629 5.107841 6.067952 4.137770 35 H 6.411160 4.871917 5.726660 4.901800 6.528287 36 H 6.153643 5.781691 4.315392 6.398605 6.582580 37 H 7.009775 4.634397 5.932516 5.354965 7.593357 38 H 3.677002 5.670888 5.123913 5.636896 3.138651 39 H 4.687382 7.285905 3.372849 7.435454 4.275809 40 H 5.059316 8.515700 2.162760 9.990765 6.337126 41 H 5.779080 9.440016 2.145572 9.850989 5.538655 42 H 1.081144 6.945249 5.176469 8.215627 3.150730 43 H 7.614836 1.080596 9.826470 2.948716 8.470999 44 H 3.136871 8.480014 6.223234 8.510773 1.081498 45 H 8.942332 2.727343 11.341549 2.165877 9.362266 46 H 7.479975 4.044898 8.891474 2.147419 7.156076 47 H 10.703460 5.067722 13.198251 3.408812 10.743179 48 H 9.535094 5.902241 11.182574 3.410022 8.901927 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707888 5.028357 6.822346 6.262856 7.067349 34 H 7.065995 6.564328 8.294460 7.870218 8.655790 35 H 6.256897 4.668134 7.194358 5.858248 7.028490 36 H 7.707909 6.349587 8.765016 7.592243 8.719502 37 H 6.543172 5.512420 7.634150 6.767525 7.736755 38 H 6.934121 5.335505 7.797961 6.411009 7.574420 39 H 8.812257 7.056640 9.703350 8.133883 9.406233 40 H 11.149388 10.264011 12.389972 11.596268 12.600463 41 H 11.223367 9.518537 12.161471 10.600369 11.882895 42 H 9.150923 8.588450 10.278322 9.779179 10.570129 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581261 8.231449 10.303964 9.056166 10.066743 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387511 3.251305 0.000000 34 H 10.019297 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526611 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744757 4.034321 2.601601 3.461029 3.493569 39 H 10.556968 4.320250 4.530260 4.581016 3.546729 40 H 13.959461 4.494255 6.149639 4.650775 6.436853 41 H 13.029536 5.807206 6.601971 6.115737 5.556073 42 H 11.845499 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666857 5.398412 5.927475 44 H 11.051118 6.969048 4.766480 5.190001 7.122776 45 H 4.580783 6.844821 5.863103 7.048834 6.739127 46 H 4.596370 5.574223 4.595073 6.094959 3.779675 47 H 2.676302 8.956378 7.684062 9.112655 8.223842 48 H 2.676193 8.049178 6.786319 8.418521 6.057692 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411311 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187049 4.508346 5.357642 4.703168 43 H 6.815523 5.592642 6.667328 8.347181 9.355418 44 H 7.266686 8.339094 3.662641 4.659942 7.155290 45 H 8.033960 6.786171 7.429853 9.305697 11.177189 46 H 5.498473 4.863161 4.476396 6.057133 9.519929 47 H 9.759734 8.564850 8.809369 10.753036 13.285375 48 H 7.824525 7.156716 6.530108 8.121823 11.946792 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485543 7.610392 0.000000 44 H 5.806051 4.167960 9.290773 0.000000 45 H 11.653414 9.142802 2.248906 10.002618 0.000000 46 H 8.511202 8.086901 4.799166 7.547038 4.298551 47 H 13.206591 11.058675 4.699852 11.195264 2.451375 48 H 10.553520 10.223872 6.348143 9.081406 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795521573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3441 3137. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000432 -0.000003167 -0.000002088 2 9 0.000000269 -0.000002309 -0.000000759 3 9 -0.000000143 0.000001468 -0.000000244 4 8 -0.000000218 0.000001481 0.000000610 5 7 0.000000058 -0.000001012 0.000002793 6 7 0.000000050 -0.000000335 -0.000001303 7 7 -0.000000239 0.000000372 0.000003866 8 7 -0.000000075 -0.000001027 0.000005177 9 7 -0.000000320 0.000002378 0.000000025 10 6 0.000000022 0.000000136 0.000000073 11 6 0.000000143 -0.000000439 -0.000001658 12 6 0.000000098 -0.000001272 0.000001288 13 6 -0.000000055 0.000000425 -0.000000036 14 6 -0.000000043 0.000001088 -0.000002873 15 6 0.000000164 -0.000000966 -0.000001728 16 6 0.000000120 -0.000000751 -0.000000436 17 6 -0.000000260 0.000002016 0.000000315 18 6 0.000000155 -0.000001161 -0.000001435 19 6 0.000000047 -0.000000449 -0.000000530 20 6 -0.000000269 0.000002367 0.000000258 21 6 0.000000153 -0.000001905 0.000003842 22 6 0.000000452 -0.000002828 -0.000001824 23 6 -0.000000137 0.000001121 -0.000000184 24 6 0.000000096 -0.000000467 -0.000001116 25 6 -0.000000149 0.000000218 0.000005132 26 6 0.000000233 -0.000001377 -0.000001261 27 6 -0.000000137 0.000001196 -0.000000721 28 6 0.000000080 -0.000000679 -0.000000958 29 6 -0.000000221 0.000001962 -0.000000416 30 6 -0.000000083 0.000001021 -0.000000531 31 6 -0.000000109 0.000001801 -0.000000256 32 1 0.000000247 -0.000001358 -0.000002132 33 1 0.000000137 -0.000001515 0.000001436 34 1 0.000000253 -0.000002502 0.000000868 35 1 -0.000000158 0.000002081 -0.000002438 36 1 -0.000000092 0.000001584 -0.000002928 37 1 0.000000053 0.000000715 -0.000004108 38 1 -0.000000256 0.000001530 0.000001813 39 1 -0.000000353 0.000002971 0.000000646 40 1 0.000000194 -0.000001419 -0.000000856 41 1 -0.000000440 0.000003596 0.000000523 42 1 0.000000194 -0.000003028 0.000003484 43 1 0.000000518 -0.000003841 -0.000002018 44 1 -0.000000356 0.000001190 0.000006100 45 1 0.000000347 -0.000002701 -0.000001576 46 1 -0.000000226 0.000001925 -0.000000665 47 1 0.000000194 -0.000001383 -0.000001051 48 1 -0.000000368 0.000003251 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001644 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 0.000000023 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 22 23 24 25 26 27 28 69 DE= -3.73D-11 DEPred=-1.07D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00229 0.00332 0.00368 0.00475 Eigenvalues --- 0.00525 0.00985 0.01208 0.01412 0.01494 Eigenvalues --- 0.01793 0.01823 0.01976 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02178 Eigenvalues --- 0.02187 0.02201 0.02204 0.02229 0.02235 Eigenvalues --- 0.02257 0.02265 0.02269 0.02283 0.02467 Eigenvalues --- 0.02506 0.02791 0.02952 0.03873 0.04519 Eigenvalues --- 0.04750 0.04898 0.05110 0.05546 0.05595 Eigenvalues --- 0.05679 0.05755 0.05940 0.06016 0.06782 Eigenvalues --- 0.06804 0.08060 0.08911 0.09287 0.12358 Eigenvalues --- 0.13441 0.14075 0.15105 0.15886 0.15926 Eigenvalues --- 0.15996 0.16003 0.16006 0.16008 0.16012 Eigenvalues --- 0.16042 0.16091 0.16286 0.16315 0.17131 Eigenvalues --- 0.17874 0.18708 0.19800 0.20353 0.21899 Eigenvalues --- 0.22496 0.22709 0.23115 0.23657 0.23933 Eigenvalues --- 0.24114 0.24246 0.24806 0.24857 0.24991 Eigenvalues --- 0.25040 0.25757 0.25843 0.26298 0.26532 Eigenvalues --- 0.27566 0.28482 0.29002 0.29681 0.30555 Eigenvalues --- 0.31720 0.32786 0.33529 0.34397 0.34446 Eigenvalues --- 0.34504 0.34537 0.34674 0.34817 0.35109 Eigenvalues --- 0.35371 0.35402 0.35460 0.35489 0.35508 Eigenvalues --- 0.35593 0.35724 0.35824 0.35906 0.36292 Eigenvalues --- 0.37294 0.41184 0.41743 0.42036 0.42426 Eigenvalues --- 0.42736 0.43305 0.44104 0.45399 0.45713 Eigenvalues --- 0.46471 0.46747 0.47212 0.47525 0.47624 Eigenvalues --- 0.47804 0.48463 0.49810 0.50643 0.51919 Eigenvalues --- 0.53002 0.53758 0.55351 0.56553 0.60809 Eigenvalues --- 0.62190 0.65033 1.25658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.91182019D-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: 0.57556 0.42444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 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D115 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 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=-3.789923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712710 2.562055 2 9 0 -3.569347 -1.145723 1.730534 3 9 0 -7.009916 -1.112722 -1.440179 4 8 0 -0.873816 0.292700 -1.257326 5 7 0 -2.132564 2.040585 0.733036 6 7 0 1.550755 -1.017042 0.228919 7 7 0 -1.825376 2.744017 -0.379288 8 7 0 -3.487101 3.761015 0.754738 9 7 0 8.663335 0.924521 -1.671498 10 6 0 -1.561682 -0.208901 -0.138294 11 6 0 -0.886402 -1.561302 0.255633 12 6 0 -1.439524 0.801499 1.027120 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805042 -2.512130 -0.941757 15 6 0 0.478818 -1.382248 0.865497 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519361 -0.240495 -1.770141 18 6 0 2.652608 -0.967570 1.054374 19 6 0 -5.304028 -1.136684 0.169129 20 6 0 -4.850816 -0.454915 -2.114222 21 6 0 -3.124138 2.658665 1.393085 22 6 0 2.404561 -1.314492 2.360300 23 6 0 -5.722119 -0.899995 -1.132126 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667989 3.763308 -0.322845 26 6 0 5.112976 -0.515776 1.274683 27 6 0 4.036591 -0.219789 -0.866609 28 6 0 6.325372 -0.133869 0.724838 29 6 0 5.244027 0.163716 -1.428408 30 6 0 6.398420 0.209046 -0.633949 31 6 0 7.646708 0.603372 -1.205788 32 1 0 -1.526323 -2.011770 1.020290 33 1 0 -0.381749 1.026959 1.184778 34 1 0 -1.860925 0.400205 1.948571 35 1 0 -0.152374 -2.098490 -1.711922 36 1 0 -1.796668 -2.676619 -1.370951 37 1 0 -0.403199 -3.478131 -0.625127 38 1 0 -1.073606 1.247782 -1.313401 39 1 0 -2.815779 0.099193 -2.521702 40 1 0 -5.988854 -1.485974 0.932581 41 1 0 -5.210550 -0.283216 -3.122442 42 1 0 -3.537384 2.281070 2.318030 43 1 0 3.087669 -1.359720 3.196365 44 1 0 -2.682496 4.530214 -1.085264 45 1 0 5.078437 -0.778148 2.326770 46 1 0 3.139432 -0.256373 -1.473959 47 1 0 7.217693 -0.099633 1.340645 48 1 0 5.299228 0.428848 -2.478927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074689 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337307 8.722392 3.130958 4.813529 7 N 5.929257 4.756349 6.548235 2.772250 1.351461 8 N 7.155201 5.003500 6.401656 4.786112 2.189776 9 N 9.352502 12.864612 15.806792 9.567027 11.116601 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661284 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845185 6.111465 4.205522 1.341979 22 C 1.711924 6.009381 10.154640 5.139849 5.872822 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141734 5.201621 6.621366 25 C 7.071409 5.396980 6.623928 4.017142 2.090296 26 C 4.702048 8.717072 12.437496 6.550296 7.702351 27 C 4.977345 8.090290 11.097370 4.952515 6.762147 28 C 6.077176 9.997035 13.545307 7.479254 8.732983 29 C 6.294782 9.453523 12.320249 6.121594 7.912558 30 C 6.766916 10.333564 13.497427 7.299385 8.831810 31 C 8.191442 11.725238 14.758609 8.526342 10.072675 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269214 3.896046 7.443200 2.597141 2.072888 34 H 3.415765 2.314333 6.347022 3.356147 2.059651 35 H 4.385585 4.943073 6.933358 2.538686 5.199127 36 H 4.784629 3.886546 5.443208 3.111498 5.176060 37 H 3.822174 4.584076 7.064571 3.852314 5.940668 38 H 5.207304 4.606857 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325362 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476936 6.140068 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185404 6.699321 44 H 8.004491 6.397771 7.120059 4.610581 3.131596 45 H 4.432605 8.676103 12.666101 7.030063 7.904668 46 H 4.910275 7.487818 10.185466 4.056423 6.159609 47 H 6.775011 10.844654 14.532177 8.507402 9.611297 48 H 7.118726 9.942356 12.448712 6.294229 8.255055 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723499 12.710839 0.000000 10 C 3.236542 2.974448 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589706 2.429041 3.609086 10.457793 1.547261 13 C 4.676624 3.424647 4.417043 11.843399 1.535092 14 C 3.025813 5.383729 7.030212 10.099171 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703919 12.941588 2.577641 17 C 5.505028 3.702887 4.731611 12.238672 2.548810 18 C 1.377645 5.990293 7.755343 6.865801 4.445029 19 C 6.856087 5.240384 5.256579 14.238107 3.867873 20 C 6.840059 4.732489 5.278704 13.591584 3.844895 21 C 6.059764 2.198949 1.324540 12.302173 3.606844 22 C 2.315221 6.470642 7.940421 7.774370 4.816263 23 C 7.400057 5.387968 5.502779 14.510723 4.332961 24 C 2.454968 6.712613 8.607669 5.395741 5.558481 25 C 6.399531 1.323683 1.353564 11.759102 4.127519 26 C 3.746239 7.842359 9.618867 4.833165 6.829475 27 C 2.831109 6.586675 8.664959 4.833637 5.645461 28 C 4.880871 8.714127 10.557255 3.511223 7.934497 29 C 4.216774 7.598359 9.692228 3.511351 6.936924 30 C 5.074218 8.609399 10.595682 2.591960 7.986462 31 C 6.468754 9.746068 11.737806 1.163423 9.305578 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970888 2.734712 4.159713 9.485903 2.161044 34 H 4.074967 3.303581 3.919787 11.141807 2.194439 35 H 2.799472 5.293839 7.179040 9.319709 2.834255 36 H 4.064359 5.510673 6.987077 11.066626 2.768446 37 H 3.256422 6.387343 7.988724 10.133128 3.502421 38 H 3.794133 1.917406 4.051975 9.748885 1.934172 39 H 5.280011 3.544846 4.959302 11.540108 2.710778 40 H 7.586879 6.078518 5.815608 15.075754 4.730490 41 H 7.581910 5.305510 5.861622 14.001734 4.714329 42 H 6.413352 3.228129 2.153288 12.907909 4.017074 43 H 3.359356 7.332391 8.683955 7.746090 5.836163 44 H 7.100672 2.103225 2.150503 11.919421 4.961067 45 H 4.111276 8.209204 9.820577 5.633535 7.105756 46 H 2.449960 5.903386 8.063339 5.652172 4.887405 47 H 5.847372 9.634397 11.394758 3.494536 8.903742 48 H 4.845005 7.780004 9.937782 3.494976 7.277182 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585586 7.055357 5.333663 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688180 8.337499 6.627290 4.732190 27 C 5.224457 5.883628 7.089647 5.357414 4.124227 28 C 7.366641 7.826870 9.445988 7.699121 5.980002 29 C 6.587400 7.148863 8.359971 6.632361 5.509920 30 C 7.549445 8.033898 9.461550 7.706452 6.310486 31 C 8.923874 9.358672 10.762281 9.011556 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092924 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408328 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831413 8.593212 6.950201 4.863820 46 H 4.571834 5.323657 6.260993 4.574992 3.717460 47 H 8.306027 8.709635 10.421894 8.682959 6.876285 48 H 7.049860 7.605393 8.620305 6.947975 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308982 6.828991 4.544740 4.997699 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178480 25 C 4.912884 4.341651 7.251669 5.585755 5.076137 26 C 9.126865 9.157727 2.511187 10.493890 10.524520 27 C 8.144127 7.609810 2.482893 9.442490 8.977630 28 C 10.326906 10.156527 3.780587 11.685777 11.535619 29 C 9.465727 8.779358 3.762906 10.747307 10.137007 30 C 10.484857 9.992767 4.273870 11.806913 11.365622 31 C 11.831728 11.212123 5.702387 13.139244 12.575108 32 H 2.737903 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633521 5.471903 5.749080 34 H 2.893321 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637220 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803307 7.103978 4.406796 5.371739 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799101 4.891734 7.954057 6.368647 5.532800 45 H 9.238803 9.539176 2.745818 10.610351 10.881956 46 H 7.395896 6.665395 2.671192 8.646773 8.018318 47 H 11.250408 11.179497 4.655670 12.619089 12.558314 48 H 9.814894 8.872311 4.630204 11.040476 10.194971 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826023 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632854 7.949324 0.000000 26 C 8.828428 3.025231 11.105838 1.403814 9.022531 27 C 8.041627 3.778206 9.785991 1.403238 7.817425 28 C 9.876135 4.409236 12.213816 2.425990 9.857290 29 C 9.176698 4.960038 11.021598 2.426899 8.762382 30 C 10.039353 5.218966 12.181364 2.803782 9.743169 31 C 11.268962 6.623843 13.453293 4.232318 10.823944 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666684 3.871360 34 H 2.646680 4.615634 5.107841 6.067955 4.137770 35 H 6.411160 4.871916 5.726658 4.901799 6.528287 36 H 6.153643 5.781691 4.315391 6.398604 6.582582 37 H 7.009775 4.634396 5.932516 5.354964 7.593357 38 H 3.677002 5.670888 5.123913 5.636895 3.138651 39 H 4.687381 7.285904 3.372849 7.435451 4.275810 40 H 5.059317 8.515703 2.162761 9.990766 6.337128 41 H 5.779080 9.440016 2.145572 9.850987 5.538656 42 H 1.081144 6.945255 5.176468 8.215630 3.150730 43 H 7.614840 1.080596 9.826472 2.948716 8.471001 44 H 3.136871 8.480015 6.223237 8.510771 1.081498 45 H 8.942354 2.727344 11.341553 2.165877 9.362286 46 H 7.479953 4.044898 8.891467 2.147419 7.156049 47 H 10.703477 5.067723 13.198254 3.408812 10.743194 48 H 9.535075 5.902241 11.182566 3.410022 8.901902 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707899 5.028349 6.822355 6.262849 7.067350 34 H 7.066006 6.564322 8.294469 7.870213 8.655792 35 H 6.256893 4.668138 7.194354 5.858251 7.028489 36 H 7.707905 6.349590 8.765012 7.592245 8.719501 37 H 6.543165 5.512427 7.634144 6.767531 7.736755 38 H 6.934126 5.335494 7.797964 6.410999 7.574417 39 H 8.812257 7.056633 9.703349 8.133875 9.406229 40 H 11.149392 10.264008 12.389976 11.596265 12.600463 41 H 11.223367 9.518531 12.161470 10.600362 11.882891 42 H 9.150937 8.588441 10.278334 9.779170 10.570131 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581270 8.231432 10.303971 9.056149 10.066738 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387511 3.251304 0.000000 34 H 10.019298 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267542 4.749930 0.000000 36 H 9.998148 2.496626 4.717015 4.526610 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493569 39 H 10.556963 4.320251 4.530259 4.581015 3.546728 40 H 13.959460 4.494256 6.149639 4.650775 6.436852 41 H 13.029531 5.807207 6.601971 6.115736 5.556071 42 H 11.845500 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666859 5.398417 5.927474 44 H 11.051112 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863121 7.048851 6.739119 46 H 4.596370 5.574223 4.595056 6.094947 3.779684 47 H 2.676302 8.956377 7.684075 9.112667 8.223836 48 H 2.676193 8.049178 6.786307 8.418512 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173003 4.713256 2.411310 0.000000 40 H 4.929332 6.131450 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703169 43 H 6.815522 5.592640 6.667328 8.347180 9.355422 44 H 7.266687 8.339095 3.662641 4.659942 7.155293 45 H 8.033953 6.786158 7.429863 9.305700 11.177196 46 H 5.498480 4.863175 4.476376 6.057122 9.519924 47 H 9.759729 8.564841 8.809377 10.753037 13.285380 48 H 7.824530 7.156726 6.530093 8.121812 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485543 7.610397 0.000000 44 H 5.806054 4.167960 9.290774 0.000000 45 H 11.653417 9.142826 2.248907 10.002638 0.000000 46 H 8.511193 8.086883 4.799165 7.547009 4.298550 47 H 13.206591 11.058693 4.699852 11.195279 2.451375 48 H 10.553510 10.223856 6.348142 9.081378 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794554045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2352 2246. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000537 -0.000003111 -0.000002159 2 9 0.000000320 -0.000002308 -0.000000755 3 9 -0.000000130 0.000001460 -0.000000239 4 8 -0.000000186 0.000001512 0.000000594 5 7 0.000000231 -0.000001073 0.000002691 6 7 0.000000005 -0.000000193 -0.000001466 7 7 -0.000000298 0.000000346 0.000003904 8 7 -0.000000064 -0.000000902 0.000005079 9 7 -0.000000271 0.000002395 0.000000017 10 6 -0.000000004 0.000000108 0.000000081 11 6 0.000000110 -0.000000363 -0.000001664 12 6 0.000000060 -0.000001287 0.000001325 13 6 -0.000000022 0.000000435 -0.000000000 14 6 -0.000000036 0.000001088 -0.000002857 15 6 0.000000101 -0.000001129 -0.000001607 16 6 0.000000068 -0.000000763 -0.000000442 17 6 -0.000000278 0.000002006 0.000000288 18 6 0.000000188 -0.000001288 -0.000001236 19 6 0.000000055 -0.000000451 -0.000000540 20 6 -0.000000296 0.000002368 0.000000274 21 6 0.000000112 -0.000001931 0.000003884 22 6 0.000000359 -0.000002835 -0.000001818 23 6 -0.000000127 0.000001143 -0.000000195 24 6 0.000000098 -0.000000483 -0.000001086 25 6 -0.000000188 0.000000189 0.000005187 26 6 0.000000393 -0.000001338 -0.000001231 27 6 -0.000000123 0.000001231 -0.000000868 28 6 0.000000096 -0.000000614 -0.000001121 29 6 -0.000000021 0.000001974 -0.000000396 30 6 -0.000000016 0.000001015 -0.000000472 31 6 -0.000000393 0.000001716 -0.000000165 32 1 0.000000222 -0.000001342 -0.000002144 33 1 0.000000122 -0.000001511 0.000001433 34 1 0.000000259 -0.000002517 0.000000891 35 1 -0.000000150 0.000002083 -0.000002455 36 1 -0.000000096 0.000001588 -0.000002925 37 1 0.000000053 0.000000726 -0.000004102 38 1 -0.000000232 0.000001534 0.000001807 39 1 -0.000000367 0.000002957 0.000000642 40 1 0.000000195 -0.000001418 -0.000000858 41 1 -0.000000431 0.000003601 0.000000521 42 1 0.000000190 -0.000003051 0.000003518 43 1 0.000000492 -0.000003828 -0.000002036 44 1 -0.000000351 0.000001184 0.000006097 45 1 0.000000333 -0.000002673 -0.000001556 46 1 -0.000000249 0.000001898 -0.000000671 47 1 0.000000127 -0.000001369 -0.000001056 48 1 -0.000000397 0.000003221 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001643 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 0.000000039 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 22 23 24 25 26 27 28 70 DE= 1.05D-11 DEPred=-3.79D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00227 0.00332 0.00360 0.00480 Eigenvalues --- 0.00533 0.00986 0.01220 0.01415 0.01494 Eigenvalues --- 0.01794 0.01823 0.01978 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02202 0.02229 0.02235 Eigenvalues --- 0.02258 0.02266 0.02269 0.02285 0.02467 Eigenvalues --- 0.02506 0.02830 0.02955 0.03874 0.04746 Eigenvalues --- 0.04807 0.04931 0.05110 0.05554 0.05603 Eigenvalues --- 0.05679 0.05775 0.05945 0.06028 0.06784 Eigenvalues --- 0.06941 0.08069 0.08915 0.09288 0.12358 Eigenvalues --- 0.13695 0.14244 0.15169 0.15894 0.15926 Eigenvalues --- 0.15996 0.16003 0.16006 0.16008 0.16012 Eigenvalues --- 0.16043 0.16092 0.16287 0.16328 0.17157 Eigenvalues --- 0.17862 0.18688 0.19974 0.20431 0.21900 Eigenvalues --- 0.22508 0.22708 0.23140 0.23698 0.23952 Eigenvalues --- 0.24143 0.24248 0.24809 0.24922 0.24993 Eigenvalues --- 0.25046 0.25799 0.25843 0.26303 0.26598 Eigenvalues --- 0.27566 0.28482 0.29054 0.29821 0.30533 Eigenvalues --- 0.31735 0.32799 0.33581 0.34392 0.34445 Eigenvalues --- 0.34504 0.34537 0.34677 0.34817 0.35101 Eigenvalues --- 0.35371 0.35403 0.35467 0.35489 0.35510 Eigenvalues --- 0.35593 0.35727 0.35847 0.35909 0.36313 Eigenvalues --- 0.37322 0.41185 0.41814 0.42078 0.42428 Eigenvalues --- 0.42737 0.43322 0.44229 0.45458 0.45710 Eigenvalues --- 0.46463 0.46744 0.47256 0.47528 0.47636 Eigenvalues --- 0.47819 0.48480 0.49825 0.50734 0.51969 Eigenvalues --- 0.53028 0.53782 0.55369 0.56546 0.60818 Eigenvalues --- 0.62162 0.65044 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.51890037D-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: 0.46269 0.53731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000525 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 -0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 0.00000 0.00000 -0.00000 0.00000 -3.09966 D49 0.04684 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 -0.00000 0.00000 -0.98960 D53 2.15690 0.00000 0.00000 -0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 1.06204 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0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12381 -0.00000 -0.00001 -0.00000 -0.00001 -3.12382 D90 0.01806 -0.00000 -0.00001 -0.00000 -0.00001 0.01805 D91 0.01638 -0.00000 -0.00001 -0.00000 -0.00001 0.01637 D92 -3.12493 -0.00000 -0.00001 -0.00000 -0.00001 -3.12494 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D103 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D104 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-2.795683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712717 2.562053 2 9 0 -3.569346 -1.145723 1.730534 3 9 0 -7.009917 -1.112718 -1.440178 4 8 0 -0.873816 0.292699 -1.257327 5 7 0 -2.132561 2.040584 0.733036 6 7 0 1.550754 -1.017044 0.228918 7 7 0 -1.825373 2.744016 -0.379288 8 7 0 -3.487095 3.761017 0.754741 9 7 0 8.663333 0.924528 -1.671495 10 6 0 -1.561682 -0.208902 -0.138294 11 6 0 -0.886403 -1.561304 0.255632 12 6 0 -1.439523 0.801497 1.027119 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805044 -2.512131 -0.941759 15 6 0 0.478818 -1.382251 0.865495 16 6 0 -3.969025 -0.908910 0.460808 17 6 0 -3.519362 -0.240494 -1.770141 18 6 0 2.652608 -0.967573 1.054373 19 6 0 -5.304028 -1.136682 0.169129 20 6 0 -4.850818 -0.454913 -2.114221 21 6 0 -3.124134 2.658666 1.393087 22 6 0 2.404561 -1.314497 2.360299 23 6 0 -5.722120 -0.899992 -1.132125 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667985 3.763308 -0.322844 26 6 0 5.112973 -0.515767 1.274685 27 6 0 4.036592 -0.219797 -0.866611 28 6 0 6.325368 -0.133858 0.724841 29 6 0 5.244028 0.163709 -1.428410 30 6 0 6.398419 0.209049 -0.633948 31 6 0 7.646706 0.603377 -1.205786 32 1 0 -1.526324 -2.011772 1.020288 33 1 0 -0.381747 1.026956 1.184778 34 1 0 -1.860924 0.400203 1.948571 35 1 0 -0.152375 -2.098492 -1.711924 36 1 0 -1.796669 -2.676619 -1.370953 37 1 0 -0.403202 -3.478133 -0.625129 38 1 0 -1.073605 1.247781 -1.313402 39 1 0 -2.815780 0.099194 -2.521702 40 1 0 -5.988854 -1.485972 0.932582 41 1 0 -5.210551 -0.283213 -3.122441 42 1 0 -3.537378 2.281072 2.318033 43 1 0 3.087669 -1.359727 3.196363 44 1 0 -2.682492 4.530214 -1.085263 45 1 0 5.078433 -0.778132 2.326774 46 1 0 3.139434 -0.256388 -1.473963 47 1 0 7.217688 -0.099615 1.340650 48 1 0 5.299230 0.428835 -2.478930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074691 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337306 8.722392 3.130957 4.813526 7 N 5.929259 4.756349 6.548234 2.772250 1.351461 8 N 7.155203 5.003502 6.401658 4.786113 2.189777 9 N 9.352502 12.864610 15.806791 9.567025 11.116595 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671441 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616167 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661282 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958090 3.845186 6.111467 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139849 5.872821 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141734 5.201621 6.621363 25 C 7.071411 5.396980 6.623929 4.017142 2.090296 26 C 4.702048 8.717070 12.437495 6.550294 7.702342 27 C 4.977345 8.090290 11.097371 4.952517 6.762148 28 C 6.077176 9.997033 13.545306 7.479251 8.732974 29 C 6.294782 9.453523 12.320250 6.121595 7.912558 30 C 6.766916 10.333563 13.497427 7.299384 8.831805 31 C 8.191442 11.725236 14.758608 8.526340 10.072669 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269215 3.896046 7.443200 2.597141 2.072888 34 H 3.415767 2.314333 6.347021 3.356147 2.059651 35 H 4.385584 4.943073 6.933359 2.538686 5.199126 36 H 4.784629 3.886547 5.443209 3.111497 5.176060 37 H 3.822172 4.584076 7.064572 3.852314 5.940668 38 H 5.207306 4.606857 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325362 3.850858 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865791 3.476938 6.140071 4.881740 2.131563 43 H 2.446002 6.819846 11.113945 6.185405 6.699321 44 H 8.004493 6.397772 7.120060 4.610580 3.131596 45 H 4.432605 8.676100 12.666099 7.030059 7.904657 46 H 4.910275 7.487820 10.185468 4.056428 6.159616 47 H 6.775011 10.844651 14.532175 8.507399 9.611285 48 H 7.118726 9.942357 12.448714 6.294231 8.255058 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613807 10.723493 12.710830 0.000000 10 C 3.236541 2.974447 4.501665 10.401265 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589704 2.429041 3.609086 10.457789 1.547261 13 C 4.676624 3.424647 4.417045 11.843398 1.535092 14 C 3.025814 5.383728 7.030213 10.099173 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703921 12.941587 2.577641 17 C 5.505028 3.702886 4.731612 12.238671 2.548810 18 C 1.377645 5.990291 7.755340 6.865801 4.445028 19 C 6.856087 5.240384 5.256581 14.238106 3.867873 20 C 6.840059 4.732489 5.278707 13.591583 3.844895 21 C 6.059761 2.198949 1.324540 12.302165 3.606845 22 C 2.315221 6.470642 7.940420 7.774370 4.816263 23 C 7.400057 5.387968 5.502782 14.510723 4.332961 24 C 2.454968 6.712610 8.607664 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759094 4.127519 26 C 3.746239 7.842350 9.618856 4.833165 6.829472 27 C 2.831109 6.586677 8.664960 4.833637 5.645462 28 C 4.880871 8.714118 10.557244 3.511223 7.934494 29 C 4.216774 7.598360 9.692228 3.511351 6.936924 30 C 5.074218 8.609394 10.595675 2.591959 7.986461 31 C 6.468754 9.746062 11.737798 1.163423 9.305576 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970886 2.734713 4.159713 9.485898 2.161044 34 H 4.074965 3.303581 3.919787 11.141803 2.194438 35 H 2.799472 5.293838 7.179041 9.319710 2.834255 36 H 4.064360 5.510672 6.987079 11.066627 2.768446 37 H 3.256424 6.387342 7.988725 10.133132 3.502421 38 H 3.794132 1.917405 4.051975 9.748882 1.934172 39 H 5.280011 3.544845 4.959303 11.540107 2.710778 40 H 7.586879 6.078517 5.815610 15.075753 4.730490 41 H 7.581910 5.305510 5.861624 14.001734 4.714329 42 H 6.413350 3.228129 2.153288 12.907901 4.017075 43 H 3.359356 7.332392 8.683955 7.746090 5.836163 44 H 7.100670 2.103225 2.150503 11.919412 4.961067 45 H 4.111277 8.209192 9.820562 5.633535 7.105752 46 H 2.449960 5.903393 8.063347 5.652172 4.887408 47 H 5.847372 9.634385 11.394742 3.494535 8.903738 48 H 4.845005 7.780008 9.937785 3.494976 7.277183 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814222 4.491228 17 C 3.575019 3.638150 1.397087 3.635117 4.922969 18 C 3.676289 4.458238 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585584 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174474 6.688174 8.337497 6.627293 4.732190 27 C 5.224457 5.883629 7.089648 5.357414 4.124227 28 C 7.366641 7.826864 9.445985 7.699124 5.980002 29 C 6.587400 7.148863 8.359971 6.632361 5.509920 30 C 7.549445 8.033895 9.461549 7.706454 6.310486 31 C 8.923874 9.358668 10.762280 9.011558 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147713 5.092924 3.427759 5.606964 6.468852 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944148 6.408330 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831404 8.593209 6.950205 4.863821 46 H 4.571834 5.323662 6.260996 4.574989 3.717460 47 H 8.306027 8.709627 10.421891 8.682963 6.876285 48 H 7.049860 7.605396 8.620307 6.947973 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308984 6.828988 4.544742 4.997701 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810363 1.470278 9.276805 9.178480 25 C 4.912885 4.341652 7.251666 5.585756 5.076138 26 C 9.126863 9.157725 2.511187 10.493888 10.524519 27 C 8.144128 7.609812 2.482894 9.442490 8.977631 28 C 10.326904 10.156526 3.780588 11.685775 11.535618 29 C 9.465727 8.779360 3.762907 10.747308 10.137008 30 C 10.484856 9.992767 4.273870 11.806912 11.365622 31 C 11.831727 11.212122 5.702387 13.139243 12.575108 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893321 4.121859 4.800247 4.169340 5.116343 35 H 4.550020 3.846055 4.098696 5.568031 4.993852 36 H 3.346531 3.010270 5.347814 4.128538 3.849188 37 H 4.527169 4.637220 4.296697 5.489201 5.580192 38 H 4.022759 2.899189 4.939515 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803309 7.103975 4.406799 5.371742 43 H 7.581782 8.340965 2.220627 8.923815 9.593777 44 H 5.799101 4.891734 7.954055 6.368647 5.532801 45 H 9.238799 9.539174 2.745818 10.610348 10.881954 46 H 7.395898 6.665398 2.671192 8.646775 8.018321 47 H 11.250405 11.179494 4.655670 12.619086 12.558312 48 H 9.814895 8.872313 4.630205 11.040477 10.194974 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826019 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632855 7.949320 0.000000 26 C 8.828418 3.025231 11.105837 1.403814 9.022521 27 C 8.041628 3.778206 9.785992 1.403238 7.817427 28 C 9.876124 4.409236 12.213815 2.425990 9.857279 29 C 9.176697 4.960038 11.021599 2.426899 8.762381 30 C 10.039347 5.218966 12.181364 2.803782 9.743162 31 C 11.268955 6.623843 13.453292 4.232318 10.823936 32 H 4.950249 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666681 3.871360 34 H 2.646680 4.615634 5.107840 6.067953 4.137770 35 H 6.411161 4.871916 5.726659 4.901800 6.528287 36 H 6.153644 5.781691 4.315392 6.398605 6.582582 37 H 7.009776 4.634396 5.932516 5.354966 7.593357 38 H 3.677002 5.670889 5.123913 5.636893 3.138651 39 H 4.687382 7.285905 3.372849 7.435451 4.275810 40 H 5.059319 8.515703 2.162760 9.990765 6.337129 41 H 5.779082 9.440016 2.145572 9.850987 5.538657 42 H 1.081144 6.945253 5.176471 8.215625 3.150730 43 H 7.614839 1.080596 9.826472 2.948716 8.471001 44 H 3.136871 8.480015 6.223237 8.510767 1.081498 45 H 8.942340 2.727344 11.341551 2.165877 9.362272 46 H 7.479960 4.044898 8.891469 2.147419 7.156057 47 H 10.703463 5.067723 13.198252 3.408812 10.743179 48 H 9.535078 5.902241 11.182568 3.410022 8.901906 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707891 5.028350 6.822348 6.262849 7.067346 34 H 7.066000 6.564323 8.294463 7.870213 8.655789 35 H 6.256895 4.668136 7.194357 5.858250 7.028490 36 H 7.707907 6.349589 8.765015 7.592245 8.719502 37 H 6.543171 5.512426 7.634150 6.767531 7.736758 38 H 6.934121 5.335497 7.797959 6.411000 7.574415 39 H 8.812256 7.056634 9.703347 8.133877 9.406229 40 H 11.149390 10.264009 12.389974 11.596265 12.600462 41 H 11.223366 9.518532 12.161469 10.600363 11.882891 42 H 9.150926 8.588442 10.278323 9.779169 10.570124 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581260 8.231434 10.303960 9.056149 10.066732 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387507 3.251304 0.000000 34 H 10.019295 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267542 4.749930 0.000000 36 H 9.998150 2.496627 4.717015 4.526610 1.776005 37 H 9.044164 2.473664 4.855105 4.877538 1.774104 38 H 8.744751 4.034321 2.601602 3.461029 3.493569 39 H 10.556962 4.320251 4.530259 4.581014 3.546729 40 H 13.959459 4.494256 6.149639 4.650774 6.436853 41 H 13.029531 5.807207 6.601971 6.115736 5.556072 42 H 11.845493 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666860 5.398417 5.927474 44 H 11.051104 6.969050 4.766480 5.190001 7.122776 45 H 4.580783 6.844821 5.863110 7.048842 6.739123 46 H 4.596370 5.574223 4.595062 6.094951 3.779680 47 H 2.676302 8.956378 7.684065 9.112660 8.223840 48 H 2.676193 8.049178 6.786309 8.418514 6.057696 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173003 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420076 7.187051 4.508346 5.357642 4.703172 43 H 6.815522 5.592640 6.667329 8.347181 9.355422 44 H 7.266687 8.339095 3.662640 4.659942 7.155293 45 H 8.033957 6.786166 7.429857 9.305698 11.177193 46 H 5.498477 4.863170 4.476383 6.057126 9.519926 47 H 9.759732 8.564848 8.809370 10.753035 13.285377 48 H 7.824528 7.156724 6.530096 8.121815 11.946788 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806054 4.167960 9.290774 0.000000 45 H 11.653415 9.142812 2.248906 10.002624 0.000000 46 H 8.511196 8.086888 4.799166 7.547018 4.298551 47 H 13.206590 11.058679 4.699852 11.195263 2.451375 48 H 10.553512 10.223858 6.348143 9.081382 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794786178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000357 -0.000003166 -0.000002035 2 9 0.000000292 -0.000002294 -0.000000811 3 9 -0.000000177 0.000001453 -0.000000256 4 8 -0.000000186 0.000001487 0.000000611 5 7 -0.000000105 -0.000000930 0.000003003 6 7 0.000000128 -0.000000237 -0.000001270 7 7 -0.000000116 0.000000343 0.000003695 8 7 -0.000000057 -0.000001210 0.000005347 9 7 -0.000000276 0.000002389 0.000000010 10 6 -0.000000033 0.000000074 0.000000061 11 6 0.000000099 -0.000000389 -0.000001678 12 6 0.000000123 -0.000001370 0.000001309 13 6 -0.000000075 0.000000432 0.000000002 14 6 -0.000000032 0.000001110 -0.000002863 15 6 0.000000246 -0.000001063 -0.000001698 16 6 0.000000134 -0.000000750 -0.000000432 17 6 -0.000000218 0.000002005 0.000000349 18 6 0.000000186 -0.000001183 -0.000001627 19 6 0.000000090 -0.000000454 -0.000000504 20 6 -0.000000274 0.000002384 0.000000232 21 6 0.000000091 -0.000001891 0.000003874 22 6 0.000000412 -0.000002817 -0.000001877 23 6 -0.000000139 0.000001129 -0.000000164 24 6 0.000000090 -0.000000456 -0.000001181 25 6 -0.000000165 0.000000303 0.000005064 26 6 0.000000063 -0.000001406 -0.000001260 27 6 -0.000000111 0.000001185 -0.000000636 28 6 0.000000110 -0.000000683 -0.000000843 29 6 -0.000000350 0.000001930 -0.000000457 30 6 -0.000000140 0.000001022 -0.000000604 31 6 -0.000000078 0.000001811 -0.000000276 32 1 0.000000224 -0.000001342 -0.000002138 33 1 0.000000133 -0.000001495 0.000001436 34 1 0.000000260 -0.000002496 0.000000870 35 1 -0.000000165 0.000002070 -0.000002435 36 1 -0.000000080 0.000001588 -0.000002916 37 1 0.000000052 0.000000729 -0.000004105 38 1 -0.000000238 0.000001548 0.000001800 39 1 -0.000000372 0.000002958 0.000000640 40 1 0.000000189 -0.000001420 -0.000000857 41 1 -0.000000440 0.000003601 0.000000508 42 1 0.000000263 -0.000002995 0.000003361 43 1 0.000000535 -0.000003836 -0.000001964 44 1 -0.000000344 0.000001213 0.000006060 45 1 0.000000374 -0.000002687 -0.000001573 46 1 -0.000000163 0.000001932 -0.000000632 47 1 0.000000243 -0.000001382 -0.000001022 48 1 -0.000000359 0.000003253 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 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 22 23 24 25 26 27 28 71 DE= -2.46D-11 DEPred=-2.80D-12 R= 8.78D+00 Trust test= 8.78D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00230 0.00301 0.00334 0.00474 Eigenvalues --- 0.00525 0.00985 0.01209 0.01415 0.01491 Eigenvalues --- 0.01789 0.01812 0.01977 0.02045 0.02062 Eigenvalues --- 0.02127 0.02151 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02202 0.02229 0.02236 Eigenvalues --- 0.02258 0.02267 0.02269 0.02286 0.02464 Eigenvalues --- 0.02506 0.02803 0.02943 0.03877 0.04568 Eigenvalues --- 0.04749 0.04901 0.05112 0.05550 0.05597 Eigenvalues --- 0.05679 0.05762 0.05943 0.06041 0.06785 Eigenvalues --- 0.06845 0.08053 0.08906 0.09291 0.12354 Eigenvalues --- 0.13556 0.14034 0.15105 0.15887 0.15925 Eigenvalues --- 0.15996 0.16004 0.16006 0.16008 0.16012 Eigenvalues --- 0.16045 0.16091 0.16283 0.16316 0.17139 Eigenvalues --- 0.17850 0.18670 0.19831 0.20323 0.21894 Eigenvalues --- 0.22499 0.22711 0.23127 0.23671 0.23945 Eigenvalues --- 0.24114 0.24249 0.24811 0.24875 0.24989 Eigenvalues --- 0.25039 0.25796 0.25853 0.26303 0.26550 Eigenvalues --- 0.27569 0.28489 0.29014 0.29724 0.30516 Eigenvalues --- 0.31727 0.32799 0.33604 0.34393 0.34446 Eigenvalues --- 0.34502 0.34537 0.34673 0.34820 0.35113 Eigenvalues --- 0.35372 0.35402 0.35462 0.35489 0.35509 Eigenvalues --- 0.35592 0.35710 0.35832 0.35909 0.36337 Eigenvalues --- 0.37327 0.41183 0.41858 0.42079 0.42433 Eigenvalues --- 0.42740 0.43275 0.44132 0.45433 0.45723 Eigenvalues --- 0.46457 0.46752 0.47241 0.47528 0.47629 Eigenvalues --- 0.47805 0.48521 0.49867 0.50708 0.51955 Eigenvalues --- 0.53012 0.53820 0.55393 0.56541 0.60845 Eigenvalues --- 0.62157 0.65165 1.25679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.06950484D-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: 0.65551 0.34449 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.199899D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712717 2.562052 2 9 0 -3.569345 -1.145722 1.730535 3 9 0 -7.009917 -1.112718 -1.440175 4 8 0 -0.873816 0.292698 -1.257329 5 7 0 -2.132561 2.040585 0.733035 6 7 0 1.550754 -1.017044 0.228918 7 7 0 -1.825374 2.744016 -0.379290 8 7 0 -3.487095 3.761017 0.754740 9 7 0 8.663333 0.924529 -1.671493 10 6 0 -1.561682 -0.208902 -0.138295 11 6 0 -0.886403 -1.561304 0.255631 12 6 0 -1.439522 0.801498 1.027118 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805044 -2.512131 -0.941759 15 6 0 0.478818 -1.382251 0.865495 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519362 -0.240495 -1.770141 18 6 0 2.652608 -0.967573 1.054373 19 6 0 -5.304028 -1.136682 0.169131 20 6 0 -4.850818 -0.454914 -2.114220 21 6 0 -3.124132 2.658666 1.393086 22 6 0 2.404560 -1.314497 2.360298 23 6 0 -5.722121 -0.899993 -1.132123 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667985 3.763308 -0.322845 26 6 0 5.112973 -0.515770 1.274685 27 6 0 4.036592 -0.219793 -0.866610 28 6 0 6.325369 -0.133861 0.724841 29 6 0 5.244027 0.163713 -1.428408 30 6 0 6.398419 0.209049 -0.633947 31 6 0 7.646706 0.603378 -1.205785 32 1 0 -1.526324 -2.011772 1.020288 33 1 0 -0.381746 1.026956 1.184776 34 1 0 -1.860922 0.400204 1.948570 35 1 0 -0.152375 -2.098492 -1.711924 36 1 0 -1.796670 -2.676619 -1.370953 37 1 0 -0.403202 -3.478133 -0.625129 38 1 0 -1.073606 1.247780 -1.313403 39 1 0 -2.815781 0.099192 -2.521702 40 1 0 -5.988854 -1.485971 0.932584 41 1 0 -5.210553 -0.283215 -3.122440 42 1 0 -3.537376 2.281073 2.318033 43 1 0 3.087668 -1.359727 3.196364 44 1 0 -2.682493 4.530213 -1.085265 45 1 0 5.078433 -0.778138 2.326773 46 1 0 3.139433 -0.256383 -1.473962 47 1 0 7.217688 -0.099620 1.340650 48 1 0 5.299229 0.428842 -2.478928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074691 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813526 7 N 5.929260 4.756348 6.548233 2.772250 1.351461 8 N 7.155203 5.003501 6.401658 4.786113 2.189777 9 N 9.352502 12.864609 15.806792 9.567025 11.116594 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671441 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400899 5.661281 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139850 5.872821 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141734 5.201621 6.621362 25 C 7.071411 5.396979 6.623928 4.017142 2.090296 26 C 4.702048 8.717069 12.437495 6.550295 7.702343 27 C 4.977345 8.090289 11.097372 4.952516 6.762146 28 C 6.077176 9.997032 13.545306 7.479253 8.732975 29 C 6.294782 9.453521 12.320251 6.121594 7.912556 30 C 6.766916 10.333561 13.497427 7.299384 8.831805 31 C 8.191442 11.725235 14.758609 8.526341 10.072669 32 H 2.767060 2.329899 6.077168 3.305130 4.107509 33 H 3.269216 3.896045 7.443200 2.597141 2.072888 34 H 3.415766 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943074 6.933360 2.538686 5.199127 36 H 4.784629 3.886548 5.443210 3.111497 5.176060 37 H 3.822172 4.584076 7.064572 3.852314 5.940668 38 H 5.207307 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476938 6.140072 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185406 6.699321 44 H 8.004494 6.397770 7.120059 4.610580 3.131596 45 H 4.432604 8.676099 12.666099 7.030061 7.904659 46 H 4.910275 7.487819 10.185469 4.056426 6.159612 47 H 6.775011 10.844650 14.532175 8.507400 9.611287 48 H 7.118727 9.942355 12.448715 6.294230 8.255054 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613807 10.723493 12.710829 0.000000 10 C 3.236541 2.974447 4.501665 10.401264 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589703 2.429041 3.609086 10.457788 1.547261 13 C 4.676624 3.424646 4.417045 11.843398 1.535092 14 C 3.025814 5.383728 7.030213 10.099174 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941587 2.577641 17 C 5.505029 3.702886 4.731613 12.238672 2.548810 18 C 1.377645 5.990292 7.755339 6.865801 4.445028 19 C 6.856086 5.240382 5.256580 14.238106 3.867873 20 C 6.840059 4.732488 5.278707 13.591585 3.844895 21 C 6.059760 2.198949 1.324540 12.302164 3.606845 22 C 2.315221 6.470643 7.940420 7.774370 4.816263 23 C 7.400057 5.387967 5.502782 14.510723 4.332961 24 C 2.454968 6.712611 8.607664 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759094 4.127519 26 C 3.746239 7.842353 9.618857 4.833165 6.829473 27 C 2.831109 6.586675 8.664957 4.833637 5.645461 28 C 4.880871 8.714120 10.557245 3.511223 7.934495 29 C 4.216774 7.598358 9.692225 3.511351 6.936924 30 C 5.074218 8.609394 10.595674 2.591959 7.986461 31 C 6.468754 9.746062 11.737797 1.163423 9.305576 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970885 2.734713 4.159713 9.485896 2.161044 34 H 4.074964 3.303581 3.919787 11.141801 2.194438 35 H 2.799473 5.293838 7.179041 9.319711 2.834256 36 H 4.064360 5.510671 6.987079 11.066628 2.768446 37 H 3.256424 6.387342 7.988725 10.133133 3.502421 38 H 3.794133 1.917406 4.051976 9.748882 1.934172 39 H 5.280011 3.544845 4.959304 11.540109 2.710778 40 H 7.586878 6.078516 5.815609 15.075753 4.730490 41 H 7.581911 5.305510 5.861625 14.001736 4.714329 42 H 6.413349 3.228129 2.153288 12.907899 4.017075 43 H 3.359356 7.332393 8.683954 7.746089 5.836163 44 H 7.100670 2.103225 2.150503 11.919413 4.961067 45 H 4.111277 8.209196 9.820565 5.633535 7.105753 46 H 2.449960 5.903390 8.063342 5.652172 4.887407 47 H 5.847372 9.634388 11.394744 3.494535 8.903739 48 H 4.845005 7.780005 9.937781 3.494976 7.277182 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635117 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586041 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585583 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688174 8.337497 6.627292 4.732190 27 C 5.224457 5.883627 7.089647 5.357415 4.124227 28 C 7.366641 7.826864 9.445986 7.699124 5.980002 29 C 6.587400 7.148861 8.359971 6.632362 5.509920 30 C 7.549445 8.033894 9.461549 7.706455 6.310486 31 C 8.923875 9.358667 10.762280 9.011559 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147712 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831405 8.593209 6.950204 4.863820 46 H 4.571834 5.323659 6.260995 4.574991 3.717461 47 H 8.306027 8.709627 10.421892 8.682962 6.876285 48 H 7.049861 7.605393 8.620306 6.947975 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828987 4.544742 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341652 7.251667 5.585755 5.076138 26 C 9.126863 9.157726 2.511187 10.493888 10.524520 27 C 8.144127 7.609812 2.482894 9.442490 8.977632 28 C 10.326904 10.156527 3.780587 11.685775 11.535619 29 C 9.465726 8.779360 3.762907 10.747308 10.137009 30 C 10.484855 9.992768 4.273870 11.806912 11.365623 31 C 11.831726 11.212123 5.702387 13.139243 12.575109 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893320 4.121859 4.800245 4.169340 5.116343 35 H 4.550020 3.846056 4.098696 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103973 4.406800 5.371743 43 H 7.581781 8.340965 2.220628 8.923814 9.593777 44 H 5.799100 4.891734 7.954056 6.368646 5.532800 45 H 9.238799 9.539175 2.745818 10.610347 10.881955 46 H 7.395897 6.665398 2.671192 8.646775 8.018321 47 H 11.250405 11.179496 4.655670 12.619086 12.558313 48 H 9.814894 8.872313 4.630205 11.040477 10.194974 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826018 2.538496 9.812602 0.000000 25 C 2.091106 7.662512 5.632854 7.949320 0.000000 26 C 8.828418 3.025231 11.105837 1.403814 9.022523 27 C 8.041625 3.778206 9.785992 1.403238 7.817425 28 C 9.876125 4.409236 12.213815 2.425990 9.857281 29 C 9.176694 4.960038 11.021600 2.426899 8.762380 30 C 10.039346 5.218966 12.181364 2.803782 9.743163 31 C 11.268953 6.623843 13.453293 4.232318 10.823937 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824626 6.131945 4.666680 3.871360 34 H 2.646680 4.615633 5.107841 6.067951 4.137770 35 H 6.411161 4.871916 5.726660 4.901800 6.528287 36 H 6.153645 5.781691 4.315392 6.398605 6.582581 37 H 7.009776 4.634396 5.932516 5.354967 7.593357 38 H 3.677002 5.670890 5.123913 5.636894 3.138651 39 H 4.687383 7.285905 3.372849 7.435452 4.275811 40 H 5.059319 8.515701 2.162760 9.990765 6.337128 41 H 5.779083 9.440016 2.145572 9.850988 5.538657 42 H 1.081144 6.945252 5.176472 8.215624 3.150730 43 H 7.614838 1.080596 9.826471 2.948716 8.471002 44 H 3.136871 8.480016 6.223236 8.510768 1.081498 45 H 8.942342 2.727344 11.341551 2.165877 9.362276 46 H 7.479955 4.044898 8.891469 2.147419 7.156053 47 H 10.703465 5.067723 13.198252 3.408812 10.743183 48 H 9.535074 5.902241 11.182568 3.410022 8.901902 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707892 5.028347 6.822348 6.262846 7.067344 34 H 7.065999 6.564321 8.294462 7.870211 8.655787 35 H 6.256895 4.668138 7.194357 5.858252 7.028491 36 H 7.707907 6.349590 8.765014 7.592246 8.719503 37 H 6.543170 5.512428 7.634149 6.767532 7.736759 38 H 6.934123 5.335496 7.797961 6.410999 7.574415 39 H 8.812257 7.056635 9.703349 8.133878 9.406230 40 H 11.149389 10.264008 12.389973 11.596265 12.600461 41 H 11.223367 9.518533 12.161470 10.600364 11.882893 42 H 9.150926 8.588438 10.278322 9.779166 10.570122 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581263 8.231432 10.303963 9.056147 10.066733 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387505 3.251305 0.000000 34 H 10.019293 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267541 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526611 1.776005 37 H 9.044165 2.473664 4.855105 4.877537 1.774104 38 H 8.744751 4.034321 2.601602 3.461029 3.493569 39 H 10.556964 4.320250 4.530260 4.581015 3.546729 40 H 13.959459 4.494255 6.149639 4.650774 6.436854 41 H 13.029533 5.807206 6.601972 6.115736 5.556073 42 H 11.845491 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666860 5.398416 5.927474 44 H 11.051105 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844821 5.863112 7.048843 6.739122 46 H 4.596370 5.574223 4.595057 6.094948 3.779682 47 H 2.676302 8.956378 7.684066 9.112660 8.223839 48 H 2.676193 8.049179 6.786306 8.418511 6.057698 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508347 5.357643 4.703172 43 H 6.815522 5.592640 6.667330 8.347181 9.355420 44 H 7.266687 8.339095 3.662640 4.659943 7.155292 45 H 8.033956 6.786164 7.429860 9.305700 11.177193 46 H 5.498478 4.863173 4.476380 6.057126 9.519925 47 H 9.759732 8.564847 8.809372 10.753037 13.285377 48 H 7.824530 7.156727 6.530094 8.121815 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485544 7.610395 0.000000 44 H 5.806054 4.167960 9.290775 0.000000 45 H 11.653416 9.142813 2.248906 10.002629 0.000000 46 H 8.511196 8.086884 4.799165 7.547014 4.298551 47 H 13.206591 11.058680 4.699852 11.195268 2.451375 48 H 10.553513 10.223854 6.348143 9.081379 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795362166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000436 -0.000003147 -0.000002093 2 9 0.000000272 -0.000002321 -0.000000772 3 9 -0.000000157 0.000001463 -0.000000264 4 8 -0.000000203 0.000001483 0.000000610 5 7 -0.000000025 -0.000000996 0.000002949 6 7 0.000000072 -0.000000273 -0.000001348 7 7 -0.000000109 0.000000390 0.000003783 8 7 -0.000000083 -0.000001140 0.000005276 9 7 -0.000000311 0.000002364 0.000000006 10 6 -0.000000015 0.000000082 0.000000080 11 6 0.000000108 -0.000000394 -0.000001686 12 6 0.000000113 -0.000001360 0.000001312 13 6 -0.000000048 0.000000432 -0.000000022 14 6 -0.000000032 0.000001103 -0.000002865 15 6 0.000000173 -0.000001048 -0.000001662 16 6 0.000000110 -0.000000750 -0.000000447 17 6 -0.000000240 0.000002021 0.000000338 18 6 0.000000189 -0.000001185 -0.000001460 19 6 0.000000070 -0.000000466 -0.000000529 20 6 -0.000000277 0.000002388 0.000000252 21 6 0.000000059 -0.000001887 0.000003800 22 6 0.000000404 -0.000002834 -0.000001843 23 6 -0.000000130 0.000001121 -0.000000163 24 6 0.000000101 -0.000000455 -0.000001150 25 6 -0.000000159 0.000000281 0.000005112 26 6 0.000000164 -0.000001331 -0.000001237 27 6 -0.000000110 0.000001145 -0.000000718 28 6 0.000000086 -0.000000619 -0.000000887 29 6 -0.000000255 0.000001884 -0.000000465 30 6 -0.000000144 0.000001007 -0.000000542 31 6 -0.000000074 0.000001819 -0.000000270 32 1 0.000000234 -0.000001345 -0.000002138 33 1 0.000000131 -0.000001499 0.000001439 34 1 0.000000260 -0.000002495 0.000000864 35 1 -0.000000163 0.000002075 -0.000002440 36 1 -0.000000083 0.000001587 -0.000002918 37 1 0.000000055 0.000000727 -0.000004108 38 1 -0.000000241 0.000001543 0.000001812 39 1 -0.000000362 0.000002972 0.000000646 40 1 0.000000192 -0.000001426 -0.000000859 41 1 -0.000000437 0.000003608 0.000000512 42 1 0.000000233 -0.000003019 0.000003402 43 1 0.000000516 -0.000003835 -0.000002001 44 1 -0.000000339 0.000001213 0.000006074 45 1 0.000000359 -0.000002644 -0.000001566 46 1 -0.000000190 0.000001889 -0.000000656 47 1 0.000000208 -0.000001342 -0.000001031 48 1 -0.000000358 0.000003213 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001641 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 0.000000070 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 22 23 24 25 26 27 72 Trust test= 0.00D+00 RLast= 6.29D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00083 0.00228 0.00324 0.00333 0.00432 Eigenvalues --- 0.00530 0.00986 0.01187 0.01418 0.01493 Eigenvalues --- 0.01792 0.01823 0.01979 0.02044 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02202 0.02229 0.02236 Eigenvalues --- 0.02259 0.02268 0.02271 0.02287 0.02464 Eigenvalues --- 0.02506 0.02796 0.02953 0.03837 0.04111 Eigenvalues --- 0.04748 0.04897 0.05112 0.05545 0.05593 Eigenvalues --- 0.05677 0.05740 0.05926 0.06053 0.06778 Eigenvalues --- 0.06795 0.08062 0.08906 0.09285 0.12266 Eigenvalues --- 0.13412 0.13877 0.15106 0.15858 0.15927 Eigenvalues --- 0.15995 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16045 0.16089 0.16276 0.16320 0.17099 Eigenvalues --- 0.17849 0.18682 0.19780 0.20306 0.21893 Eigenvalues --- 0.22496 0.22715 0.23136 0.23622 0.23931 Eigenvalues --- 0.24080 0.24251 0.24812 0.24904 0.24990 Eigenvalues --- 0.25039 0.25807 0.25850 0.26292 0.26581 Eigenvalues --- 0.27569 0.28474 0.29011 0.29713 0.30547 Eigenvalues --- 0.31723 0.32788 0.33589 0.34344 0.34444 Eigenvalues --- 0.34500 0.34534 0.34673 0.34816 0.35096 Eigenvalues --- 0.35372 0.35402 0.35463 0.35487 0.35510 Eigenvalues --- 0.35593 0.35714 0.35834 0.35911 0.36320 Eigenvalues --- 0.37326 0.41183 0.41688 0.42043 0.42428 Eigenvalues --- 0.42742 0.43221 0.44127 0.45433 0.45719 Eigenvalues --- 0.46457 0.46765 0.47264 0.47529 0.47630 Eigenvalues --- 0.47809 0.48512 0.49881 0.50801 0.51937 Eigenvalues --- 0.53004 0.53802 0.55387 0.56538 0.60821 Eigenvalues --- 0.62125 0.65035 1.25686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.40724141D-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: 0.11481 0.88519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.033308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712709 2.562054 2 9 0 -3.569347 -1.145725 1.730533 3 9 0 -7.009915 -1.112721 -1.440182 4 8 0 -0.873816 0.292702 -1.257325 5 7 0 -2.132565 2.040585 0.733039 6 7 0 1.550755 -1.017042 0.228918 7 7 0 -1.825376 2.744019 -0.379284 8 7 0 -3.487103 3.761015 0.754742 9 7 0 8.663337 0.924517 -1.671499 10 6 0 -1.561682 -0.208900 -0.138293 11 6 0 -0.886402 -1.561301 0.255633 12 6 0 -1.439526 0.801498 1.027121 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805042 -2.512128 -0.941758 15 6 0 0.478819 -1.382247 0.865496 16 6 0 -3.969024 -0.908912 0.460807 17 6 0 -3.519360 -0.240493 -1.770141 18 6 0 2.652609 -0.967570 1.054373 19 6 0 -5.304027 -1.136685 0.169127 20 6 0 -4.850816 -0.454913 -2.114223 21 6 0 -3.124141 2.658663 1.393088 22 6 0 2.404561 -1.314491 2.360300 23 6 0 -5.722119 -0.899995 -1.132128 24 6 0 3.949588 -0.565400 0.490616 25 6 0 -2.667989 3.763309 -0.322840 26 6 0 5.112974 -0.515767 1.274684 27 6 0 4.036593 -0.219798 -0.866612 28 6 0 6.325370 -0.133862 0.724839 29 6 0 5.244029 0.163705 -1.428412 30 6 0 6.398421 0.209044 -0.633950 31 6 0 7.646709 0.603369 -1.205789 32 1 0 -1.526322 -2.011770 1.020289 33 1 0 -0.381750 1.026958 1.184781 34 1 0 -1.860927 0.400203 1.948572 35 1 0 -0.152374 -2.098488 -1.711923 36 1 0 -1.796668 -2.676617 -1.370952 37 1 0 -0.403199 -3.478129 -0.625128 38 1 0 -1.073605 1.247784 -1.313398 39 1 0 -2.815779 0.099197 -2.521701 40 1 0 -5.988854 -1.485977 0.932578 41 1 0 -5.210549 -0.283213 -3.122443 42 1 0 -3.537387 2.281067 2.318032 43 1 0 3.087669 -1.359719 3.196365 44 1 0 -2.682496 4.530216 -1.085258 45 1 0 5.078434 -0.778132 2.326773 46 1 0 3.139435 -0.256388 -1.473964 47 1 0 7.217690 -0.099620 1.340648 48 1 0 5.299232 0.428830 -2.478932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610008 4.273436 6.297647 0.000000 5 N 5.074688 3.634819 6.201191 2.932762 0.000000 6 N 2.562362 5.337307 8.722392 3.130957 4.813530 7 N 5.929255 4.756350 6.548236 2.772251 1.351461 8 N 7.155200 5.003501 6.401656 4.786112 2.189776 9 N 9.352502 12.864613 15.806792 9.567027 11.116605 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916598 4.080389 6.380220 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980392 4.400898 5.661284 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958087 3.845185 6.111465 4.205522 1.341979 22 C 1.711924 6.009381 10.154641 5.139847 5.872821 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642549 11.141734 5.201621 6.621368 25 C 7.071407 5.396981 6.623929 4.017142 2.090296 26 C 4.702048 8.717072 12.437495 6.550294 7.702348 27 C 4.977346 8.090292 11.097371 4.952518 6.762154 28 C 6.077176 9.997035 13.545306 7.479252 8.732981 29 C 6.294782 9.453525 12.320250 6.121596 7.912566 30 C 6.766916 10.333565 13.497427 7.299385 8.831813 31 C 8.191442 11.725239 14.758609 8.526343 10.072679 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415764 2.314332 6.347021 3.356147 2.059651 35 H 4.385586 4.943072 6.933357 2.538687 5.199127 36 H 4.784630 3.886544 5.443207 3.111499 5.176060 37 H 3.822175 4.584075 7.064571 3.852314 5.940668 38 H 5.207303 4.606857 6.389666 0.977365 2.436767 39 H 6.469595 4.494351 4.497689 2.325363 3.850857 40 H 6.938581 2.570314 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476936 6.140067 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185403 6.699320 44 H 8.004489 6.397772 7.120061 4.610581 3.131596 45 H 4.432604 8.676102 12.666100 7.030058 7.904661 46 H 4.910275 7.487822 10.185468 4.056429 6.159621 47 H 6.775010 10.844654 14.532176 8.507399 9.611292 48 H 7.118727 9.942359 12.448714 6.294233 8.255066 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723502 12.710843 0.000000 10 C 3.236542 2.974448 4.501664 10.401268 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589707 2.429041 3.609085 10.457797 1.547261 13 C 4.676624 3.424648 4.417043 11.843400 1.535092 14 C 3.025813 5.383729 7.030212 10.099171 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317972 4.703920 12.941589 2.577641 17 C 5.505028 3.702888 4.731611 12.238672 2.548810 18 C 1.377645 5.990293 7.755343 6.865801 4.445029 19 C 6.856087 5.240385 5.256579 14.238108 3.867873 20 C 6.840059 4.732490 5.278704 13.591584 3.844895 21 C 6.059765 2.198949 1.324540 12.302178 3.606844 22 C 2.315221 6.470640 7.940420 7.774370 4.816262 23 C 7.400057 5.387969 5.502780 14.510723 4.332961 24 C 2.454968 6.712614 8.607670 5.395741 5.558481 25 C 6.399531 1.323683 1.353564 11.759106 4.127519 26 C 3.746239 7.842354 9.618863 4.833166 6.829473 27 C 2.831109 6.586682 8.664967 4.833638 5.645464 28 C 4.880871 8.714124 10.557253 3.511224 7.934496 29 C 4.216774 7.598367 9.692237 3.511351 6.936927 30 C 5.074218 8.609401 10.595685 2.591960 7.986463 31 C 6.468754 9.746070 11.737810 1.163423 9.305579 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970890 2.734712 4.159713 9.485907 2.161044 34 H 4.074968 3.303581 3.919787 11.141811 2.194438 35 H 2.799471 5.293839 7.179040 9.319708 2.834255 36 H 4.064359 5.510673 6.987077 11.066625 2.768446 37 H 3.256422 6.387343 7.988724 10.133127 3.502421 38 H 3.794133 1.917406 4.051975 9.748886 1.934172 39 H 5.280010 3.544846 4.959301 11.540108 2.710778 40 H 7.586879 6.078519 5.815608 15.075755 4.730490 41 H 7.581910 5.305511 5.861622 14.001734 4.714329 42 H 6.413354 3.228129 2.153288 12.907914 4.017073 43 H 3.359356 7.332390 8.683954 7.746089 5.836163 44 H 7.100672 2.103225 2.150503 11.919424 4.961067 45 H 4.111276 8.209195 9.820568 5.633536 7.105752 46 H 2.449960 5.903399 8.063353 5.652172 4.887410 47 H 5.847372 9.634391 11.394752 3.494536 8.903740 48 H 4.845005 7.780016 9.937795 3.494976 7.277186 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833919 5.829798 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586041 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585588 7.055357 5.333662 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688178 8.337498 6.627291 4.732190 27 C 5.224457 5.883634 7.089649 5.357412 4.124227 28 C 7.366641 7.826869 9.445987 7.699122 5.980002 29 C 6.587400 7.148869 8.359973 6.632359 5.509920 30 C 7.549445 8.033901 9.461550 7.706452 6.310486 31 C 8.923875 9.358675 10.762282 9.011556 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191544 3.542460 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606962 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408328 5.626690 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831407 8.593209 6.950203 4.863820 46 H 4.571834 5.323667 6.260996 4.574987 3.717461 47 H 8.306027 8.709632 10.421893 8.682960 6.876285 48 H 7.049860 7.605402 8.620308 6.947971 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308982 6.828991 4.544740 4.997699 22 C 6.662969 7.301154 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810363 1.470278 9.276805 9.178480 25 C 4.912885 4.341652 7.251668 5.585756 5.076138 26 C 9.126864 9.157725 2.511187 10.493889 10.524519 27 C 8.144129 7.609812 2.482893 9.442491 8.977631 28 C 10.326906 10.156526 3.780587 11.685776 11.535618 29 C 9.465728 8.779360 3.762906 10.747309 10.137008 30 C 10.484858 9.992767 4.273870 11.806914 11.365622 31 C 11.831729 11.212123 5.702388 13.139245 12.575108 32 H 2.737903 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633522 5.471903 5.749080 34 H 2.893320 4.121859 4.800250 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568028 4.993850 36 H 3.346529 3.010270 5.347813 4.128535 3.849187 37 H 4.527168 4.637220 4.296696 5.489200 5.580191 38 H 4.022760 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803306 7.103979 4.406795 5.371738 43 H 7.581783 8.340964 2.220628 8.923816 9.593777 44 H 5.799102 4.891735 7.954056 6.368648 5.532802 45 H 9.238801 9.539173 2.745818 10.610349 10.881954 46 H 7.395899 6.665398 2.671192 8.646776 8.018320 47 H 11.250407 11.179495 4.655670 12.619088 12.558312 48 H 9.814896 8.872313 4.630204 11.040478 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826025 2.538496 9.812602 0.000000 25 C 2.091106 7.662510 5.632855 7.949324 0.000000 26 C 8.828425 3.025231 11.105837 1.403814 9.022526 27 C 8.041635 3.778206 9.785992 1.403238 7.817433 28 C 9.876133 4.409236 12.213815 2.425990 9.857286 29 C 9.176706 4.960038 11.021599 2.426899 8.762390 30 C 10.039357 5.218966 12.181364 2.803782 9.743171 31 C 11.268966 6.623843 13.453293 4.232318 10.823947 32 H 4.950247 4.211136 4.844962 5.688421 6.038124 33 H 3.197899 3.824625 6.131945 4.666686 3.871360 34 H 2.646679 4.615635 5.107840 6.067957 4.137770 35 H 6.411160 4.871916 5.726657 4.901799 6.528287 36 H 6.153643 5.781691 4.315390 6.398604 6.582582 37 H 7.009775 4.634396 5.932515 5.354963 7.593358 38 H 3.677002 5.670886 5.123914 5.636894 3.138651 39 H 4.687380 7.285904 3.372849 7.435451 4.275810 40 H 5.059317 8.515704 2.162760 9.990766 6.337130 41 H 5.779079 9.440016 2.145572 9.850986 5.538657 42 H 1.081144 6.945255 5.176467 8.215632 3.150730 43 H 7.614840 1.080596 9.826472 2.948715 8.470999 44 H 3.136871 8.480013 6.223238 8.510771 1.081498 45 H 8.942346 2.727343 11.341551 2.165877 9.362276 46 H 7.479966 4.044898 8.891469 2.147419 7.156063 47 H 10.703473 5.067723 13.198253 3.408812 10.743187 48 H 9.535087 5.902241 11.182568 3.410022 8.901915 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707896 5.028357 6.822354 6.262857 7.067353 34 H 7.066005 6.564329 8.294469 7.870219 8.655795 35 H 6.256894 4.668135 7.194355 5.858248 7.028488 36 H 7.707906 6.349587 8.765013 7.592243 8.719500 37 H 6.543167 5.512422 7.634146 6.767526 7.736753 38 H 6.934122 5.335499 7.797961 6.411003 7.574418 39 H 8.812255 7.056634 9.703347 8.133877 9.406229 40 H 11.149391 10.264009 12.389975 11.596266 12.600463 41 H 11.223365 9.518531 12.161469 10.600362 11.882891 42 H 9.150935 8.588449 10.278333 9.779179 10.570135 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581265 8.231440 10.303967 9.056157 10.066740 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387515 3.251303 0.000000 34 H 10.019302 2.606009 1.778809 0.000000 35 H 8.269335 3.059451 4.267543 4.749930 0.000000 36 H 9.998148 2.496626 4.717016 4.526609 1.776005 37 H 9.044159 2.473664 4.855105 4.877537 1.774104 38 H 8.744755 4.034321 2.601601 3.461029 3.493569 39 H 10.556963 4.320252 4.530259 4.581014 3.546728 40 H 13.959461 4.494256 6.149639 4.650774 6.436851 41 H 13.029531 5.807208 6.601971 6.115735 5.556070 42 H 11.845505 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666858 5.398418 5.927474 44 H 11.051115 6.969050 4.766479 5.190001 7.122777 45 H 4.580784 6.844821 5.863114 7.048847 6.739122 46 H 4.596370 5.574223 4.595068 6.094956 3.779678 47 H 2.676302 8.956378 7.684072 9.112666 8.223838 48 H 2.676193 8.049178 6.786318 8.418520 6.057693 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173004 4.713257 2.411310 0.000000 40 H 4.929330 6.131449 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300651 42 H 6.420073 7.187049 4.508346 5.357639 4.703168 43 H 6.815523 5.592641 6.667326 8.347180 9.355423 44 H 7.266688 8.339096 3.662641 4.659943 7.155294 45 H 8.033955 6.786163 7.429857 9.305697 11.177195 46 H 5.498475 4.863167 4.476385 6.057125 9.519926 47 H 9.759730 8.564844 8.809372 10.753035 13.285379 48 H 7.824526 7.156720 6.530100 8.121815 11.946789 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485543 7.610398 0.000000 44 H 5.806055 4.167960 9.290772 0.000000 45 H 11.653414 9.142819 2.248906 10.002627 0.000000 46 H 8.511195 8.086895 4.799165 7.547023 4.298550 47 H 13.206589 11.058690 4.699852 11.195271 2.451375 48 H 10.553511 10.223868 6.348142 9.081392 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794125649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3385 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2423 773. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000557 -0.000003111 -0.000002193 2 9 0.000000307 -0.000002307 -0.000000739 3 9 -0.000000147 0.000001462 -0.000000241 4 8 -0.000000201 0.000001496 0.000000591 5 7 0.000000076 -0.000001019 0.000002870 6 7 0.000000007 -0.000000215 -0.000001496 7 7 -0.000000221 0.000000335 0.000003804 8 7 -0.000000111 -0.000001012 0.000005282 9 7 -0.000000337 0.000002375 0.000000047 10 6 -0.000000026 0.000000081 0.000000116 11 6 0.000000095 -0.000000359 -0.000001705 12 6 0.000000104 -0.000001348 0.000001334 13 6 -0.000000028 0.000000440 -0.000000031 14 6 -0.000000031 0.000001098 -0.000002858 15 6 0.000000060 -0.000001126 -0.000001560 16 6 0.000000068 -0.000000751 -0.000000492 17 6 -0.000000240 0.000002000 0.000000338 18 6 0.000000229 -0.000001262 -0.000001224 19 6 0.000000065 -0.000000449 -0.000000527 20 6 -0.000000292 0.000002371 0.000000261 21 6 0.000000135 -0.000001889 0.000003810 22 6 0.000000349 -0.000002856 -0.000001793 23 6 -0.000000122 0.000001133 -0.000000170 24 6 0.000000126 -0.000000466 -0.000001123 25 6 -0.000000157 0.000000211 0.000005093 26 6 0.000000301 -0.000001379 -0.000001230 27 6 -0.000000124 0.000001231 -0.000000816 28 6 0.000000092 -0.000000670 -0.000000930 29 6 -0.000000195 0.000001970 -0.000000473 30 6 -0.000000163 0.000000992 -0.000000461 31 6 -0.000000060 0.000001816 -0.000000309 32 1 0.000000234 -0.000001337 -0.000002147 33 1 0.000000116 -0.000001502 0.000001431 34 1 0.000000274 -0.000002496 0.000000870 35 1 -0.000000157 0.000002074 -0.000002450 36 1 -0.000000084 0.000001588 -0.000002919 37 1 0.000000053 0.000000727 -0.000004104 38 1 -0.000000237 0.000001539 0.000001803 39 1 -0.000000369 0.000002956 0.000000636 40 1 0.000000194 -0.000001416 -0.000000858 41 1 -0.000000435 0.000003601 0.000000510 42 1 0.000000231 -0.000003023 0.000003448 43 1 0.000000482 -0.000003828 -0.000002043 44 1 -0.000000355 0.000001212 0.000006070 45 1 0.000000365 -0.000002679 -0.000001579 46 1 -0.000000231 0.000001917 -0.000000663 47 1 0.000000180 -0.000001378 -0.000001058 48 1 -0.000000372 0.000003253 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 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 0.000000027 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 22 23 24 25 26 27 28 73 DE= -2.36D-11 DEPred=-6.03D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00231 0.00332 0.00374 0.00485 Eigenvalues --- 0.00524 0.00987 0.01209 0.01417 0.01495 Eigenvalues --- 0.01794 0.01830 0.01981 0.02044 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02202 0.02203 0.02229 0.02236 Eigenvalues --- 0.02259 0.02268 0.02273 0.02289 0.02469 Eigenvalues --- 0.02506 0.02813 0.02959 0.03877 0.04527 Eigenvalues --- 0.04751 0.04899 0.05114 0.05545 0.05596 Eigenvalues --- 0.05680 0.05776 0.05945 0.06067 0.06788 Eigenvalues --- 0.06832 0.08077 0.08914 0.09286 0.12363 Eigenvalues --- 0.13490 0.13976 0.15095 0.15867 0.15926 Eigenvalues --- 0.15996 0.16004 0.16006 0.16008 0.16012 Eigenvalues --- 0.16046 0.16092 0.16284 0.16324 0.17130 Eigenvalues --- 0.17864 0.18734 0.19771 0.20305 0.21899 Eigenvalues --- 0.22497 0.22716 0.23116 0.23663 0.23947 Eigenvalues --- 0.24071 0.24254 0.24814 0.24895 0.24992 Eigenvalues --- 0.25042 0.25819 0.25848 0.26297 0.26590 Eigenvalues --- 0.27574 0.28487 0.28970 0.29704 0.30587 Eigenvalues --- 0.31712 0.32786 0.33587 0.34388 0.34446 Eigenvalues --- 0.34498 0.34536 0.34674 0.34818 0.35114 Eigenvalues --- 0.35372 0.35402 0.35462 0.35489 0.35508 Eigenvalues --- 0.35593 0.35726 0.35827 0.35915 0.36330 Eigenvalues --- 0.37365 0.41189 0.41796 0.42094 0.42406 Eigenvalues --- 0.42734 0.43242 0.44139 0.45454 0.45731 Eigenvalues --- 0.46468 0.46775 0.47212 0.47529 0.47636 Eigenvalues --- 0.47822 0.48532 0.49891 0.50765 0.51948 Eigenvalues --- 0.53000 0.53859 0.55369 0.56566 0.60857 Eigenvalues --- 0.62101 0.65090 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.26138758D-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: 0.87344 0.12656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 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1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 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0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12382 0.00000 0.00000 -0.00000 -0.00000 -3.12382 D90 0.01805 0.00000 0.00000 -0.00000 -0.00000 0.01805 D91 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D92 -3.12494 0.00000 0.00000 -0.00000 -0.00000 -3.12494 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 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-0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-1.982982D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712726 2.562050 2 9 0 -3.569345 -1.145719 1.730536 3 9 0 -7.009920 -1.112713 -1.440171 4 8 0 -0.873817 0.292694 -1.257331 5 7 0 -2.132556 2.040584 0.733033 6 7 0 1.550753 -1.017045 0.228917 7 7 0 -1.825370 2.744013 -0.379293 8 7 0 -3.487086 3.761019 0.754738 9 7 0 8.663329 0.924542 -1.671490 10 6 0 -1.561682 -0.208904 -0.138296 11 6 0 -0.886404 -1.561307 0.255630 12 6 0 -1.439519 0.801496 1.027116 13 6 0 -3.038334 -0.457154 -0.476494 14 6 0 -0.805046 -2.512135 -0.941760 15 6 0 0.478817 -1.382255 0.865494 16 6 0 -3.969025 -0.908908 0.460811 17 6 0 -3.519363 -0.240496 -1.770140 18 6 0 2.652607 -0.967577 1.054373 19 6 0 -5.304029 -1.136678 0.169134 20 6 0 -4.850820 -0.454913 -2.114219 21 6 0 -3.124125 2.658668 1.393085 22 6 0 2.404560 -1.314505 2.360297 23 6 0 -5.722122 -0.899990 -1.132121 24 6 0 3.949585 -0.565401 0.490617 25 6 0 -2.667979 3.763307 -0.322848 26 6 0 5.112971 -0.515767 1.274686 27 6 0 4.036590 -0.219794 -0.866609 28 6 0 6.325366 -0.133855 0.724843 29 6 0 5.244025 0.163715 -1.428407 30 6 0 6.398416 0.209055 -0.633945 31 6 0 7.646703 0.603388 -1.205782 32 1 0 -1.526326 -2.011774 1.020287 33 1 0 -0.381743 1.026953 1.184772 34 1 0 -1.860919 0.400204 1.948568 35 1 0 -0.152377 -2.098497 -1.711925 36 1 0 -1.796672 -2.676621 -1.370954 37 1 0 -0.403206 -3.478137 -0.625129 38 1 0 -1.073604 1.247776 -1.313406 39 1 0 -2.815782 0.099189 -2.521703 40 1 0 -5.988855 -1.485965 0.932588 41 1 0 -5.210555 -0.283215 -3.122438 42 1 0 -3.537368 2.281076 2.318033 43 1 0 3.087668 -1.359738 3.196362 44 1 0 -2.682486 4.530212 -1.085268 45 1 0 5.078431 -0.778134 2.326775 46 1 0 3.139432 -0.256386 -1.473962 47 1 0 7.217685 -0.099611 1.340653 48 1 0 5.299227 0.428844 -2.478927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074695 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813522 7 N 5.929264 4.756348 6.548233 2.772250 1.351461 8 N 7.155206 5.003502 6.401660 4.786113 2.189777 9 N 9.352503 12.864606 15.806791 9.567022 11.116583 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369806 2.393017 3.841149 12 C 3.671444 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420147 2.919260 14 C 3.916594 4.080393 6.380224 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661278 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958093 3.845186 6.111469 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139852 5.872822 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642544 11.141734 5.201620 6.621356 25 C 7.071415 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717066 12.437494 6.550293 7.702336 27 C 4.977345 8.090287 11.097372 4.952515 6.762139 28 C 6.077176 9.997029 13.545305 7.479251 8.732966 29 C 6.294782 9.453519 12.320250 6.121592 7.912547 30 C 6.766916 10.333559 13.497427 7.299382 8.831795 31 C 8.191442 11.725232 14.758609 8.526338 10.072658 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269221 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943075 6.933363 2.538686 5.199126 36 H 4.784627 3.886550 5.443212 3.111496 5.176061 37 H 3.822169 4.584078 7.064573 3.852313 5.940668 38 H 5.207310 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325362 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865793 3.476939 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185408 6.699322 44 H 8.004498 6.397770 7.120059 4.610580 3.131596 45 H 4.432605 8.676096 12.666098 7.030060 7.904652 46 H 4.910275 7.487818 10.185469 4.056425 6.159607 47 H 6.775011 10.844647 14.532174 8.507398 9.611277 48 H 7.118727 9.942353 12.448715 6.294228 8.255046 6 7 8 9 10 6 N 0.000000 7 N 5.090549 0.000000 8 N 6.963204 2.254247 0.000000 9 N 7.613807 10.723482 12.710814 0.000000 10 C 3.236539 2.974447 4.501665 10.401261 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589699 2.429041 3.609086 10.457780 1.547261 13 C 4.676623 3.424646 4.417046 11.843396 1.535092 14 C 3.025816 5.383727 7.030214 10.099177 2.554001 15 C 1.299098 4.887214 6.495685 8.873773 2.558902 16 C 5.525704 4.317970 4.703921 12.941585 2.577641 17 C 5.505028 3.702886 4.731615 12.238670 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856086 5.240382 5.256582 14.238104 3.867873 20 C 6.840059 4.732488 5.278709 13.591584 3.844895 21 C 6.059756 2.198949 1.324540 12.302150 3.606845 22 C 2.315221 6.470644 7.940420 7.774371 4.816264 23 C 7.400057 5.387967 5.502783 14.510722 4.332961 24 C 2.454968 6.712605 8.607657 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759080 4.127519 26 C 3.746239 7.842345 9.618847 4.833166 6.829471 27 C 2.831109 6.586669 8.664950 4.833638 5.645459 28 C 4.880871 8.714111 10.557233 3.511223 7.934492 29 C 4.216774 7.598350 9.692215 3.511351 6.936921 30 C 5.074218 8.609385 10.595661 2.591960 7.986458 31 C 6.468754 9.746052 11.737783 1.163423 9.305573 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970880 2.734713 4.159713 9.485887 2.161044 34 H 4.074960 3.303581 3.919787 11.141793 2.194438 35 H 2.799474 5.293837 7.179042 9.319714 2.834256 36 H 4.064361 5.510671 6.987080 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133139 3.502421 38 H 3.794131 1.917405 4.051976 9.748876 1.934172 39 H 5.280011 3.544846 4.959306 11.540107 2.710778 40 H 7.586878 6.078516 5.815610 15.075751 4.730490 41 H 7.581911 5.305510 5.861627 14.001735 4.714329 42 H 6.413344 3.228129 2.153288 12.907885 4.017075 43 H 3.359356 7.332395 8.683955 7.746090 5.836164 44 H 7.100666 2.103225 2.150503 11.919398 4.961067 45 H 4.111277 8.209189 9.820555 5.633535 7.105751 46 H 2.449960 5.903385 8.063337 5.652172 4.887405 47 H 5.847372 9.634379 11.394731 3.494536 8.903736 48 H 4.845005 7.779996 9.937771 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458234 5.915310 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833923 5.829797 20 C 4.749409 4.804531 2.442796 4.687762 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439541 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178117 6.532587 24 C 4.943060 5.585578 7.055355 5.333666 3.585250 25 C 5.644480 3.479058 4.239464 6.575313 6.147462 26 C 6.174474 6.688168 8.337496 6.627295 4.732190 27 C 5.224457 5.883621 7.089646 5.357417 4.124227 28 C 7.366641 7.826857 9.445984 7.699127 5.980002 29 C 6.587400 7.148854 8.359970 6.632364 5.509920 30 C 7.549445 8.033886 9.461547 7.706457 6.310486 31 C 8.923875 9.358660 10.762278 9.011562 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626687 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362567 6.831399 8.593208 6.950207 4.863821 46 H 4.571834 5.323655 6.260994 4.574992 3.717460 47 H 8.306027 8.709620 10.421890 8.682965 6.876285 48 H 7.049861 7.605386 8.620305 6.947977 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828983 4.544743 4.997704 22 C 6.662968 7.301156 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251664 5.585755 5.076139 26 C 9.126861 9.157725 2.511187 10.493887 10.524519 27 C 8.144126 7.609812 2.482894 9.442489 8.977632 28 C 10.326901 10.156525 3.780588 11.685773 11.535618 29 C 9.465725 8.779359 3.762907 10.747307 10.137008 30 C 10.484853 9.992766 4.273870 11.806911 11.365622 31 C 11.831724 11.212122 5.702388 13.139242 12.575108 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633514 5.471903 5.749080 34 H 2.893321 4.121860 4.800242 4.169340 5.116343 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346534 3.010269 5.347815 4.128541 3.849188 37 H 4.527170 4.637219 4.296699 5.489203 5.580192 38 H 4.022759 2.899189 4.939515 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103969 4.406802 5.371745 43 H 7.581781 8.340966 2.220628 8.923813 9.593777 44 H 5.799100 4.891735 7.954053 6.368646 5.532801 45 H 9.238797 9.539174 2.745819 10.610346 10.881954 46 H 7.395897 6.665398 2.671192 8.646775 8.018321 47 H 11.250402 11.179494 4.655670 12.619084 12.558312 48 H 9.814893 8.872313 4.630205 11.040476 10.194974 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826011 2.538496 9.812602 0.000000 25 C 2.091106 7.662512 5.632854 7.949314 0.000000 26 C 8.828409 3.025231 11.105836 1.403814 9.022514 27 C 8.041617 3.778206 9.785992 1.403238 7.817417 28 C 9.876113 4.409236 12.213814 2.425990 9.857270 29 C 9.176685 4.960038 11.021599 2.426899 8.762370 30 C 10.039335 5.218966 12.181363 2.803782 9.743151 31 C 11.268941 6.623843 13.453292 4.232318 10.823923 32 H 4.950249 4.211136 4.844960 5.688422 6.038124 33 H 3.197898 3.824626 6.131946 4.666673 3.871360 34 H 2.646680 4.615632 5.107841 6.067946 4.137770 35 H 6.411162 4.871915 5.726662 4.901802 6.528287 36 H 6.153646 5.781690 4.315394 6.398607 6.582581 37 H 7.009776 4.634395 5.932517 5.354970 7.593357 38 H 3.677002 5.670891 5.123913 5.636891 3.138651 39 H 4.687385 7.285906 3.372849 7.435452 4.275812 40 H 5.059320 8.515701 2.162760 9.990764 6.337128 41 H 5.779084 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945251 5.176474 8.215616 3.150730 43 H 7.614839 1.080596 9.826471 2.948716 8.471003 44 H 3.136871 8.480017 6.223237 8.510761 1.081498 45 H 8.942333 2.727344 11.341550 2.165877 9.362268 46 H 7.479950 4.044898 8.891470 2.147419 7.156048 47 H 10.703452 5.067723 13.198251 3.408812 10.743171 48 H 9.535064 5.902241 11.182568 3.410022 8.901892 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141466 8.078547 7.521071 8.394646 33 H 5.707884 5.028341 6.822339 6.262839 7.067336 34 H 7.065993 6.564316 8.294455 7.870205 8.655780 35 H 6.256897 4.668139 7.194359 5.858254 7.028493 36 H 7.707909 6.349591 8.765017 7.592248 8.719505 37 H 6.543175 5.512431 7.634155 6.767537 7.736764 38 H 6.934120 5.335492 7.797957 6.410995 7.574410 39 H 8.812256 7.056635 9.703348 8.133877 9.406229 40 H 11.149388 10.264007 12.389971 11.596264 12.600460 41 H 11.223367 9.518533 12.161470 10.600365 11.882892 42 H 9.150916 8.588431 10.278311 9.779156 10.570111 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581255 8.231425 10.303952 9.056137 10.066721 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387496 3.251305 0.000000 34 H 10.019286 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749930 0.000000 36 H 9.998153 2.496627 4.717014 4.526611 1.776005 37 H 9.044171 2.473664 4.855104 4.877537 1.774104 38 H 8.744746 4.034321 2.601602 3.461029 3.493568 39 H 10.556963 4.320249 4.530260 4.581015 3.546730 40 H 13.959457 4.494255 6.149639 4.650774 6.436856 41 H 13.029532 5.807205 6.601972 6.115736 5.556074 42 H 11.845478 4.914977 3.579815 2.546501 6.846852 43 H 6.634571 5.142897 4.666861 5.398416 5.927473 44 H 11.051092 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844822 5.863105 7.048837 6.739124 46 H 4.596370 5.574223 4.595052 6.094944 3.779683 47 H 2.676302 8.956379 7.684058 9.112652 8.223842 48 H 2.676193 8.049179 6.786298 8.418505 6.057700 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929337 6.131452 6.056196 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508347 5.357645 4.703174 43 H 6.815522 5.592639 6.667333 8.347183 9.355419 44 H 7.266686 8.339095 3.662640 4.659944 7.155292 45 H 8.033959 6.786169 7.429857 9.305699 11.177191 46 H 5.498479 4.863176 4.476378 6.057126 9.519925 47 H 9.759735 8.564853 8.809368 10.753036 13.285375 48 H 7.824532 7.156731 6.530089 8.121815 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485544 7.610394 0.000000 44 H 5.806055 4.167960 9.290778 0.000000 45 H 11.653416 9.142803 2.248907 10.002621 0.000000 46 H 8.511197 8.086879 4.799166 7.547009 4.298551 47 H 13.206591 11.058667 4.699853 11.195256 2.451375 48 H 10.553513 10.223845 6.348143 9.081368 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796039948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2102 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000309 -0.000003172 -0.000001997 2 9 0.000000282 -0.000002297 -0.000000818 3 9 -0.000000174 0.000001455 -0.000000255 4 8 -0.000000175 0.000001483 0.000000619 5 7 -0.000000055 -0.000000993 0.000002994 6 7 0.000000148 -0.000000279 -0.000001218 7 7 -0.000000141 0.000000389 0.000003699 8 7 -0.000000015 -0.000001200 0.000005239 9 7 -0.000000248 0.000002396 -0.000000003 10 6 -0.000000011 0.000000090 0.000000055 11 6 0.000000124 -0.000000410 -0.000001671 12 6 0.000000137 -0.000001353 0.000001279 13 6 -0.000000069 0.000000429 0.000000012 14 6 -0.000000035 0.000001107 -0.000002859 15 6 0.000000298 -0.000001015 -0.000001730 16 6 0.000000140 -0.000000757 -0.000000393 17 6 -0.000000245 0.000002015 0.000000310 18 6 0.000000163 -0.000001138 -0.000001693 19 6 0.000000071 -0.000000454 -0.000000516 20 6 -0.000000274 0.000002379 0.000000235 21 6 0.000000077 -0.000001833 0.000003842 22 6 0.000000427 -0.000002819 -0.000001909 23 6 -0.000000136 0.000001124 -0.000000172 24 6 0.000000067 -0.000000463 -0.000001183 25 6 -0.000000206 0.000000309 0.000005137 26 6 0.000000068 -0.000001399 -0.000001294 27 6 -0.000000108 0.000001182 -0.000000600 28 6 0.000000126 -0.000000664 -0.000000951 29 6 -0.000000265 0.000001937 -0.000000400 30 6 -0.000000091 0.000001030 -0.000000606 31 6 -0.000000242 0.000001760 -0.000000200 32 1 0.000000221 -0.000001352 -0.000002131 33 1 0.000000138 -0.000001498 0.000001435 34 1 0.000000248 -0.000002498 0.000000878 35 1 -0.000000163 0.000002074 -0.000002435 36 1 -0.000000091 0.000001585 -0.000002923 37 1 0.000000054 0.000000725 -0.000004109 38 1 -0.000000251 0.000001546 0.000001808 39 1 -0.000000366 0.000002967 0.000000644 40 1 0.000000193 -0.000001423 -0.000000853 41 1 -0.000000437 0.000003601 0.000000518 42 1 0.000000239 -0.000003022 0.000003415 43 1 0.000000548 -0.000003839 -0.000001952 44 1 -0.000000339 0.000001187 0.000006085 45 1 0.000000365 -0.000002685 -0.000001558 46 1 -0.000000170 0.000001928 -0.000000637 47 1 0.000000225 -0.000001377 -0.000001028 48 1 -0.000000363 0.000003242 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 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 0.000000027 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 22 23 24 25 26 27 74 DE= -5.05D-11 DEPred=-1.98D-12 R= 2.55D+01 Trust test= 2.55D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00230 0.00330 0.00362 0.00484 Eigenvalues --- 0.00530 0.00989 0.01208 0.01419 0.01494 Eigenvalues --- 0.01793 0.01823 0.01980 0.02044 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02202 0.02203 0.02229 0.02236 Eigenvalues --- 0.02259 0.02268 0.02273 0.02289 0.02469 Eigenvalues --- 0.02506 0.02806 0.02960 0.03872 0.04303 Eigenvalues --- 0.04750 0.04900 0.05117 0.05549 0.05596 Eigenvalues --- 0.05679 0.05761 0.05943 0.06079 0.06788 Eigenvalues --- 0.06811 0.08066 0.08912 0.09281 0.12363 Eigenvalues --- 0.13338 0.13946 0.15095 0.15859 0.15926 Eigenvalues --- 0.15996 0.16004 0.16006 0.16008 0.16012 Eigenvalues --- 0.16047 0.16091 0.16280 0.16314 0.17113 Eigenvalues --- 0.17851 0.18703 0.19784 0.20275 0.21895 Eigenvalues --- 0.22495 0.22730 0.23136 0.23690 0.23935 Eigenvalues --- 0.24051 0.24254 0.24815 0.24893 0.24990 Eigenvalues --- 0.25042 0.25821 0.25857 0.26325 0.26602 Eigenvalues --- 0.27574 0.28494 0.28953 0.29637 0.30584 Eigenvalues --- 0.31703 0.32793 0.33549 0.34392 0.34446 Eigenvalues --- 0.34502 0.34536 0.34673 0.34815 0.35108 Eigenvalues --- 0.35372 0.35402 0.35461 0.35489 0.35508 Eigenvalues --- 0.35593 0.35719 0.35821 0.35917 0.36327 Eigenvalues --- 0.37337 0.41185 0.41799 0.42074 0.42411 Eigenvalues --- 0.42723 0.43251 0.44102 0.45446 0.45727 Eigenvalues --- 0.46456 0.46776 0.47226 0.47528 0.47636 Eigenvalues --- 0.47823 0.48527 0.49871 0.50759 0.51948 Eigenvalues --- 0.52987 0.53878 0.55377 0.56547 0.60818 Eigenvalues --- 0.62111 0.65060 1.25681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.23430173D-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= 5.14436626D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 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-0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 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=-1.844095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712713 2.562057 2 9 0 -3.569346 -1.145716 1.730537 3 9 0 -7.009916 -1.112723 -1.440175 4 8 0 -0.873816 0.292695 -1.257329 5 7 0 -2.132561 2.040587 0.733029 6 7 0 1.550754 -1.017043 0.228921 7 7 0 -1.825373 2.744015 -0.379297 8 7 0 -3.487096 3.761018 0.754728 9 7 0 8.663331 0.924534 -1.671495 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561303 0.255636 12 6 0 -1.439522 0.801500 1.027116 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805044 -2.512134 -0.941752 15 6 0 0.478818 -1.382249 0.865499 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519361 -0.240500 -1.770141 18 6 0 2.652608 -0.967572 1.054376 19 6 0 -5.304028 -1.136682 0.169132 20 6 0 -4.850817 -0.454920 -2.114220 21 6 0 -3.124134 2.658669 1.393077 22 6 0 2.404561 -1.314495 2.360302 23 6 0 -5.722120 -0.899996 -1.132123 24 6 0 3.949586 -0.565400 0.490619 25 6 0 -2.667984 3.763307 -0.322856 26 6 0 5.112979 -0.515799 1.274678 27 6 0 4.036584 -0.219764 -0.866601 28 6 0 6.325375 -0.133890 0.724834 29 6 0 5.244019 0.163744 -1.428400 30 6 0 6.398417 0.209052 -0.633947 31 6 0 7.646704 0.603382 -1.205785 32 1 0 -1.526324 -2.011769 1.020294 33 1 0 -0.381746 1.026960 1.184773 34 1 0 -1.860923 0.400209 1.948568 35 1 0 -0.152375 -2.098497 -1.711918 36 1 0 -1.796669 -2.676623 -1.370946 37 1 0 -0.403202 -3.478135 -0.625119 38 1 0 -1.073604 1.247777 -1.313406 39 1 0 -2.815780 0.099185 -2.521703 40 1 0 -5.988854 -1.485968 0.932586 41 1 0 -5.210551 -0.283224 -3.122441 42 1 0 -3.537379 2.281078 2.318024 43 1 0 3.087669 -1.359723 3.196367 44 1 0 -2.682492 4.530211 -1.085277 45 1 0 5.078446 -0.778194 2.326760 46 1 0 3.139421 -0.256331 -1.473947 47 1 0 7.217700 -0.099672 1.340636 48 1 0 5.299215 0.428896 -2.478914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074694 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722391 3.130957 4.813526 7 N 5.929262 4.756349 6.548235 2.772250 1.351461 8 N 7.155206 5.003500 6.401657 4.786112 2.189776 9 N 9.352502 12.864608 15.806789 9.567022 11.116590 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407819 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661283 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958093 3.845184 6.111467 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139851 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141734 5.201621 6.621363 25 C 7.071414 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717074 12.437498 6.550301 7.702360 27 C 4.977345 8.090283 11.097366 4.952505 6.762126 28 C 6.077176 9.997036 13.545308 7.479257 8.732988 29 C 6.294782 9.453516 12.320245 6.121584 7.912537 30 C 6.766916 10.333560 13.497426 7.299381 8.831802 31 C 8.191442 11.725234 14.758607 8.526338 10.072665 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347021 3.356146 2.059651 35 H 4.385583 4.943073 6.933359 2.538686 5.199126 36 H 4.784628 3.886548 5.443209 3.111498 5.176060 37 H 3.822170 4.584076 7.064571 3.852314 5.940668 38 H 5.207308 4.606856 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865794 3.476936 6.140070 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185407 6.699324 44 H 8.004496 6.397771 7.120060 4.610581 3.131596 45 H 4.432605 8.676108 12.666105 7.030072 7.904690 46 H 4.910274 7.487808 10.185460 4.056405 6.159575 47 H 6.775011 10.844657 14.532179 8.507408 9.611309 48 H 7.118726 9.942347 12.448706 6.294214 8.255024 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613806 10.723487 12.710824 0.000000 10 C 3.236540 2.974447 4.501664 10.401262 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589703 2.429041 3.609086 10.457785 1.547261 13 C 4.676623 3.424647 4.417044 11.843396 1.535092 14 C 3.025815 5.383728 7.030213 10.099174 2.554001 15 C 1.299097 4.887215 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703919 12.941585 2.577641 17 C 5.505028 3.702887 4.731612 12.238669 2.548810 18 C 1.377645 5.990293 7.755341 6.865801 4.445028 19 C 6.856086 5.240384 5.256579 14.238104 3.867873 20 C 6.840059 4.732490 5.278706 13.591581 3.844895 21 C 6.059760 2.198949 1.324540 12.302160 3.606844 22 C 2.315221 6.470645 7.940424 7.774370 4.816264 23 C 7.400056 5.387969 5.502781 14.510721 4.332961 24 C 2.454967 6.712610 8.607665 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759088 4.127519 26 C 3.746239 7.842369 9.618878 4.833166 6.829479 27 C 2.831108 6.586652 8.664935 4.833638 5.645452 28 C 4.880870 8.714134 10.557262 3.511224 7.934499 29 C 4.216773 7.598336 9.692203 3.511351 6.936915 30 C 5.074218 8.609390 10.595671 2.591960 7.986459 31 C 6.468753 9.746057 11.737793 1.163423 9.305574 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970885 2.734713 4.159713 9.485893 2.161044 34 H 4.074964 3.303581 3.919787 11.141799 2.194438 35 H 2.799473 5.293838 7.179041 9.319711 2.834255 36 H 4.064360 5.510672 6.987078 11.066628 2.768446 37 H 3.256424 6.387343 7.988724 10.133134 3.502421 38 H 3.794132 1.917406 4.051975 9.748878 1.934172 39 H 5.280011 3.544846 4.959303 11.540105 2.710778 40 H 7.586878 6.078517 5.815608 15.075751 4.730490 41 H 7.581910 5.305511 5.861624 14.001732 4.714329 42 H 6.413349 3.228129 2.153288 12.907896 4.017074 43 H 3.359356 7.332395 8.683958 7.746090 5.836165 44 H 7.100670 2.103225 2.150503 11.919406 4.961067 45 H 4.111276 8.209228 9.820603 5.633536 7.105764 46 H 2.449960 5.903347 8.063300 5.652172 4.887390 47 H 5.847372 9.634411 11.394773 3.494536 8.903746 48 H 4.845005 7.779969 9.937743 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586044 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585583 7.055356 5.333663 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688187 8.337502 6.627285 4.732189 27 C 5.224456 5.883611 7.089640 5.357422 4.124227 28 C 7.366640 7.826874 9.445989 7.699118 5.980001 29 C 6.587400 7.148847 8.359964 6.632368 5.509919 30 C 7.549444 8.033892 9.461547 7.706454 6.310486 31 C 8.923874 9.358665 10.762278 9.011559 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408329 5.626689 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362565 6.831429 8.593218 6.950192 4.863820 46 H 4.571834 5.323630 6.260981 4.575006 3.717460 47 H 8.306026 8.709644 10.421898 8.682953 6.876284 48 H 7.049860 7.605370 8.620295 6.947985 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828989 4.544741 4.997701 22 C 6.662969 7.301156 1.373800 8.015933 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912884 4.341652 7.251668 5.585755 5.076139 26 C 9.126867 9.157730 2.511187 10.493892 10.524523 27 C 8.144121 7.609805 2.482893 9.442484 8.977625 28 C 10.326907 10.156529 3.780587 11.685777 11.535621 29 C 9.465720 8.779353 3.762906 10.747302 10.137002 30 C 10.484854 9.992765 4.273870 11.806911 11.365621 31 C 11.831725 11.212121 5.702387 13.139242 12.575106 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893320 4.121859 4.800247 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103976 4.406797 5.371741 43 H 7.581782 8.340966 2.220628 8.923815 9.593778 44 H 5.799101 4.891735 7.954057 6.368647 5.532802 45 H 9.238808 9.539182 2.745818 10.610355 10.881961 46 H 7.395886 6.665385 2.671192 8.646765 8.018310 47 H 11.250411 11.179501 4.655670 12.619091 12.558317 48 H 9.814885 8.872302 4.630204 11.040468 10.194964 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826019 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949320 0.000000 26 C 8.828437 3.025231 11.105840 1.403814 9.022542 27 C 8.041605 3.778206 9.785986 1.403238 7.817400 28 C 9.876140 4.409236 12.213817 2.425990 9.857297 29 C 9.176675 4.960038 11.021594 2.426899 8.762356 30 C 10.039344 5.218966 12.181362 2.803782 9.743159 31 C 11.268950 6.623843 13.453291 4.232318 10.823931 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824629 6.131946 4.666680 3.871360 34 H 2.646679 4.615636 5.107841 6.067952 4.137770 35 H 6.411160 4.871915 5.726659 4.901800 6.528287 36 H 6.153644 5.781690 4.315391 6.398604 6.582582 37 H 7.009775 4.634393 5.932516 5.354966 7.593358 38 H 3.677002 5.670891 5.123913 5.636893 3.138651 39 H 4.687382 7.285906 3.372849 7.435451 4.275811 40 H 5.059318 8.515702 2.162761 9.990764 6.337129 41 H 5.779081 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945256 5.176470 8.215625 3.150730 43 H 7.614842 1.080596 9.826472 2.948716 8.471004 44 H 3.136871 8.480018 6.223238 8.510767 1.081498 45 H 8.942377 2.727344 11.341558 2.165877 9.362312 46 H 7.479918 4.044897 8.891459 2.147419 7.156008 47 H 10.703491 5.067723 13.198257 3.408812 10.743210 48 H 9.535041 5.902241 11.182559 3.410022 8.901862 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707907 5.028330 6.822359 6.262831 7.067342 34 H 7.066011 6.564308 8.294471 7.870199 8.655785 35 H 6.256888 4.668145 7.194351 5.858258 7.028491 36 H 7.707901 6.349596 8.765009 7.592251 8.719503 37 H 6.543158 5.512440 7.634140 6.767543 7.736759 38 H 6.934133 5.335479 7.797969 6.410984 7.574412 39 H 8.812261 7.056627 9.703351 8.133869 9.406227 40 H 11.149393 10.264003 12.389976 11.596260 12.600460 41 H 11.223370 9.518527 12.161472 10.600358 11.882890 42 H 9.150945 8.588420 10.278338 9.779148 10.570121 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581283 8.231407 10.303979 9.056121 10.066728 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387503 3.251305 0.000000 34 H 10.019291 2.606010 1.778809 0.000000 35 H 8.269338 3.059450 4.267542 4.749930 0.000000 36 H 9.998151 2.496626 4.717015 4.526610 1.776005 37 H 9.044166 2.473664 4.855105 4.877537 1.774104 38 H 8.744748 4.034321 2.601601 3.461029 3.493569 39 H 10.556961 4.320251 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650774 6.436853 41 H 13.029530 5.807206 6.601972 6.115736 5.556072 42 H 11.845489 4.914975 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666863 5.398419 5.927473 44 H 11.051099 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863140 7.048866 6.739111 46 H 4.596370 5.574224 4.595024 6.094924 3.779699 47 H 2.676302 8.956377 7.684085 9.112675 8.223831 48 H 2.676193 8.049179 6.786281 8.418492 6.057709 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703170 43 H 6.815521 5.592638 6.667331 8.347182 9.355421 44 H 7.266688 8.339095 3.662641 4.659944 7.155293 45 H 8.033945 6.786143 7.429879 9.305707 11.177200 46 H 5.498492 4.863199 4.476348 6.057111 9.519916 47 H 9.759723 8.564832 8.809386 10.753042 13.285382 48 H 7.824540 7.156746 6.530069 8.121803 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610400 0.000000 44 H 5.806055 4.167960 9.290778 0.000000 45 H 11.653422 9.142847 2.248907 10.002665 0.000000 46 H 8.511186 8.086850 4.799165 7.546967 4.298550 47 H 13.206595 11.058706 4.699853 11.195296 2.451375 48 H 10.553503 10.223824 6.348142 9.081335 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795905580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3069 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000537 -0.000003135 -0.000002200 2 9 0.000000297 -0.000002303 -0.000000782 3 9 -0.000000152 0.000001458 -0.000000244 4 8 -0.000000203 0.000001477 0.000000587 5 7 0.000000075 -0.000001055 0.000002915 6 7 0.000000005 -0.000000208 -0.000001448 7 7 -0.000000176 0.000000373 0.000003766 8 7 -0.000000044 -0.000001024 0.000005258 9 7 -0.000000241 0.000002403 0.000000003 10 6 -0.000000012 0.000000066 0.000000094 11 6 0.000000075 -0.000000340 -0.000001667 12 6 0.000000107 -0.000001358 0.000001334 13 6 -0.000000040 0.000000445 -0.000000034 14 6 -0.000000025 0.000001097 -0.000002860 15 6 0.000000079 -0.000001125 -0.000001615 16 6 0.000000077 -0.000000768 -0.000000419 17 6 -0.000000250 0.000001999 0.000000325 18 6 0.000000192 -0.000001284 -0.000001285 19 6 0.000000080 -0.000000451 -0.000000523 20 6 -0.000000294 0.000002374 0.000000263 21 6 0.000000071 -0.000001866 0.000003814 22 6 0.000000378 -0.000002833 -0.000001768 23 6 -0.000000119 0.000001145 -0.000000189 24 6 0.000000106 -0.000000467 -0.000001121 25 6 -0.000000227 0.000000218 0.000005128 26 6 0.000000348 -0.000001368 -0.000001202 27 6 -0.000000093 0.000001239 -0.000000861 28 6 0.000000122 -0.000000612 -0.000001072 29 6 -0.000000047 0.000001959 -0.000000391 30 6 -0.000000029 0.000001042 -0.000000560 31 6 -0.000000440 0.000001698 -0.000000137 32 1 0.000000229 -0.000001332 -0.000002149 33 1 0.000000121 -0.000001500 0.000001433 34 1 0.000000269 -0.000002504 0.000000880 35 1 -0.000000154 0.000002077 -0.000002456 36 1 -0.000000084 0.000001592 -0.000002918 37 1 0.000000052 0.000000732 -0.000004104 38 1 -0.000000236 0.000001554 0.000001799 39 1 -0.000000361 0.000002960 0.000000639 40 1 0.000000191 -0.000001419 -0.000000858 41 1 -0.000000435 0.000003603 0.000000514 42 1 0.000000238 -0.000003028 0.000003437 43 1 0.000000486 -0.000003821 -0.000002029 44 1 -0.000000344 0.000001202 0.000006073 45 1 0.000000358 -0.000002660 -0.000001565 46 1 -0.000000235 0.000001895 -0.000000664 47 1 0.000000144 -0.000001370 -0.000001045 48 1 -0.000000394 0.000003225 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001643 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 0.000000034 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 22 23 24 25 26 27 75 DE= 2.91D-11 DEPred=-1.84D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00229 0.00330 0.00352 0.00472 Eigenvalues --- 0.00528 0.00987 0.01200 0.01421 0.01494 Eigenvalues --- 0.01792 0.01822 0.01980 0.02043 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02259 0.02268 0.02274 0.02289 0.02469 Eigenvalues --- 0.02506 0.02802 0.02960 0.03856 0.04149 Eigenvalues --- 0.04754 0.04899 0.05119 0.05551 0.05596 Eigenvalues --- 0.05678 0.05756 0.05939 0.06091 0.06781 Eigenvalues --- 0.06799 0.08070 0.08913 0.09279 0.12338 Eigenvalues --- 0.13309 0.13863 0.15115 0.15846 0.15927 Eigenvalues --- 0.15995 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16048 0.16090 0.16280 0.16311 0.17101 Eigenvalues --- 0.17850 0.18713 0.19830 0.20278 0.21892 Eigenvalues --- 0.22496 0.22729 0.23128 0.23663 0.23924 Eigenvalues --- 0.24019 0.24256 0.24816 0.24888 0.24990 Eigenvalues --- 0.25041 0.25809 0.25860 0.26330 0.26616 Eigenvalues --- 0.27577 0.28490 0.28937 0.29595 0.30591 Eigenvalues --- 0.31694 0.32787 0.33506 0.34380 0.34446 Eigenvalues --- 0.34502 0.34535 0.34675 0.34813 0.35100 Eigenvalues --- 0.35372 0.35403 0.35460 0.35488 0.35508 Eigenvalues --- 0.35593 0.35715 0.35819 0.35917 0.36310 Eigenvalues --- 0.37333 0.41183 0.41726 0.42082 0.42416 Eigenvalues --- 0.42728 0.43259 0.44120 0.45438 0.45719 Eigenvalues --- 0.46450 0.46777 0.47219 0.47528 0.47637 Eigenvalues --- 0.47818 0.48527 0.49874 0.50743 0.51939 Eigenvalues --- 0.52987 0.53882 0.55372 0.56546 0.60809 Eigenvalues --- 0.62082 0.64996 1.25668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.52308383D-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: 0.16565 0.83435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001622 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 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D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 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 0.000016 0.000004 NO Predicted change in Energy=-7.387402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712711 2.562054 2 9 0 -3.569346 -1.145723 1.730534 3 9 0 -7.009916 -1.112721 -1.440178 4 8 0 -0.873817 0.292701 -1.257327 5 7 0 -2.132564 2.040585 0.733037 6 7 0 1.550755 -1.017042 0.228918 7 7 0 -1.825377 2.744018 -0.379287 8 7 0 -3.487101 3.761015 0.754741 9 7 0 8.663337 0.924520 -1.671496 10 6 0 -1.561682 -0.208900 -0.138294 11 6 0 -0.886402 -1.561302 0.255632 12 6 0 -1.439524 0.801499 1.027119 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805042 -2.512129 -0.941759 15 6 0 0.478818 -1.382248 0.865496 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519362 -0.240494 -1.770141 18 6 0 2.652608 -0.967570 1.054373 19 6 0 -5.304027 -1.136684 0.169129 20 6 0 -4.850817 -0.454915 -2.114221 21 6 0 -3.124138 2.658664 1.393087 22 6 0 2.404561 -1.314492 2.360299 23 6 0 -5.722120 -0.899995 -1.132125 24 6 0 3.949588 -0.565400 0.490616 25 6 0 -2.667990 3.763308 -0.322843 26 6 0 5.112974 -0.515771 1.274684 27 6 0 4.036593 -0.219794 -0.866610 28 6 0 6.325371 -0.133865 0.724840 29 6 0 5.244029 0.163710 -1.428409 30 6 0 6.398421 0.209045 -0.633948 31 6 0 7.646709 0.603371 -1.205787 32 1 0 -1.526323 -2.011770 1.020288 33 1 0 -0.381749 1.026959 1.184778 34 1 0 -1.860925 0.400204 1.948571 35 1 0 -0.152374 -2.098489 -1.711924 36 1 0 -1.796668 -2.676618 -1.370953 37 1 0 -0.403199 -3.478130 -0.625129 38 1 0 -1.073606 1.247783 -1.313401 39 1 0 -2.815780 0.099194 -2.521702 40 1 0 -5.988853 -1.485974 0.932581 41 1 0 -5.210551 -0.283215 -3.122442 42 1 0 -3.537382 2.281070 2.318033 43 1 0 3.087669 -1.359721 3.196364 44 1 0 -2.682498 4.530215 -1.085261 45 1 0 5.078435 -0.778139 2.326772 46 1 0 3.139434 -0.256382 -1.473962 47 1 0 7.217691 -0.099625 1.340648 48 1 0 5.299231 0.428839 -2.478929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074689 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130958 4.813529 7 N 5.929257 4.756349 6.548234 2.772251 1.351461 8 N 7.155200 5.003500 6.401657 4.786113 2.189776 9 N 9.352502 12.864612 15.806793 9.567028 11.116603 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386005 2.407819 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661284 19 C 6.536952 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958087 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139849 5.872821 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141735 5.201622 6.621367 25 C 7.071409 5.396979 6.623928 4.017142 2.090296 26 C 4.702048 8.717071 12.437496 6.550296 7.702348 27 C 4.977346 8.090291 11.097372 4.952518 6.762151 28 C 6.077176 9.997034 13.545307 7.479254 8.732981 29 C 6.294782 9.453524 12.320251 6.121596 7.912562 30 C 6.766916 10.333564 13.497428 7.299386 8.831811 31 C 8.191442 11.725238 14.758610 8.526343 10.072676 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269214 3.896046 7.443200 2.597141 2.072888 34 H 3.415764 2.314332 6.347021 3.356146 2.059651 35 H 4.385585 4.943073 6.933359 2.538686 5.199127 36 H 4.784630 3.886547 5.443209 3.111498 5.176060 37 H 3.822174 4.584076 7.064571 3.852314 5.940668 38 H 5.207305 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476936 6.140070 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185405 6.699321 44 H 8.004491 6.397771 7.120059 4.610581 3.131596 45 H 4.432604 8.676101 12.666100 7.030061 7.904663 46 H 4.910275 7.487820 10.185469 4.056428 6.159616 47 H 6.775010 10.844652 14.532176 8.507402 9.611293 48 H 7.118727 9.942357 12.448715 6.294232 8.255061 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723501 12.710840 0.000000 10 C 3.236542 2.974447 4.501664 10.401267 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589706 2.429041 3.609086 10.457794 1.547261 13 C 4.676624 3.424647 4.417044 11.843400 1.535092 14 C 3.025813 5.383729 7.030213 10.099172 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317970 4.703919 12.941589 2.577641 17 C 5.505029 3.702887 4.731612 12.238673 2.548810 18 C 1.377645 5.990294 7.755342 6.865801 4.445029 19 C 6.856087 5.240383 5.256579 14.238108 3.867873 20 C 6.840059 4.732489 5.278706 13.591586 3.844895 21 C 6.059763 2.198949 1.324540 12.302174 3.606844 22 C 2.315221 6.470642 7.940420 7.774370 4.816263 23 C 7.400057 5.387968 5.502780 14.510725 4.332961 24 C 2.454968 6.712614 8.607669 5.395741 5.558481 25 C 6.399531 1.323683 1.353564 11.759104 4.127519 26 C 3.746239 7.842357 9.618864 4.833166 6.829474 27 C 2.831109 6.586680 8.664963 4.833638 5.645463 28 C 4.880871 8.714126 10.557253 3.511223 7.934496 29 C 4.216774 7.598364 9.692233 3.511351 6.936926 30 C 5.074218 8.609401 10.595683 2.591960 7.986463 31 C 6.468754 9.746070 11.737807 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970888 2.734713 4.159713 9.485903 2.161044 34 H 4.074966 3.303581 3.919787 11.141807 2.194438 35 H 2.799472 5.293839 7.179041 9.319709 2.834255 36 H 4.064359 5.510672 6.987078 11.066626 2.768446 37 H 3.256422 6.387343 7.988724 10.133128 3.502421 38 H 3.794134 1.917406 4.051976 9.748887 1.934172 39 H 5.280011 3.544846 4.959303 11.540110 2.710778 40 H 7.586879 6.078517 5.815608 15.075755 4.730490 41 H 7.581911 5.305510 5.861623 14.001736 4.714329 42 H 6.413352 3.228129 2.153288 12.907909 4.017074 43 H 3.359356 7.332392 8.683954 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919424 4.961067 45 H 4.111276 8.209200 9.820570 5.633536 7.105754 46 H 2.449961 5.903394 8.063347 5.652172 4.887408 47 H 5.847372 9.634394 11.394753 3.494536 8.903741 48 H 4.845006 7.780012 9.937789 3.494976 7.277184 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586041 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585586 7.055357 5.333663 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688178 8.337498 6.627291 4.732190 27 C 5.224457 5.883631 7.089648 5.357413 4.124227 28 C 7.366641 7.826868 9.445987 7.699122 5.980001 29 C 6.587400 7.148865 8.359973 6.632360 5.509920 30 C 7.549445 8.033899 9.461551 7.706453 6.310486 31 C 8.923875 9.358673 10.762282 9.011557 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982592 45 H 6.362566 6.831408 8.593210 6.950202 4.863820 46 H 4.571834 5.323662 6.260996 4.574990 3.717461 47 H 8.306027 8.709632 10.421893 8.682960 6.876285 48 H 7.049861 7.605397 8.620308 6.947973 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828990 4.544740 4.997701 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912884 4.341652 7.251669 5.585755 5.076138 26 C 9.126864 9.157727 2.511187 10.493889 10.524520 27 C 8.144128 7.609812 2.482893 9.442491 8.977632 28 C 10.326905 10.156528 3.780587 11.685776 11.535620 29 C 9.465728 8.779361 3.762906 10.747309 10.137009 30 C 10.484857 9.992769 4.273870 11.806914 11.365624 31 C 11.831728 11.212125 5.702387 13.139245 12.575110 32 H 2.737902 3.859549 4.307549 3.970051 4.827133 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103977 4.406797 5.371741 43 H 7.581782 8.340965 2.220628 8.923814 9.593777 44 H 5.799101 4.891735 7.954058 6.368646 5.532801 45 H 9.238800 9.539175 2.745818 10.610348 10.881955 46 H 7.395898 6.665398 2.671192 8.646775 8.018321 47 H 11.250407 11.179496 4.655670 12.619088 12.558313 48 H 9.814896 8.872314 4.630204 11.040478 10.194975 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826023 2.538496 9.812603 0.000000 25 C 2.091106 7.662511 5.632854 7.949325 0.000000 26 C 8.828424 3.025231 11.105837 1.403814 9.022528 27 C 8.041630 3.778206 9.785992 1.403238 7.817430 28 C 9.876132 4.409236 12.213816 2.425990 9.857288 29 C 9.176702 4.960038 11.021600 2.426899 8.762387 30 C 10.039354 5.218966 12.181365 2.803782 9.743170 31 C 11.268963 6.623843 13.453294 4.232318 10.823946 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666684 3.871360 34 H 2.646679 4.615633 5.107841 6.067955 4.137770 35 H 6.411161 4.871916 5.726659 4.901799 6.528287 36 H 6.153644 5.781691 4.315391 6.398604 6.582582 37 H 7.009775 4.634396 5.932516 5.354964 7.593358 38 H 3.677002 5.670889 5.123913 5.636895 3.138651 39 H 4.687382 7.285905 3.372849 7.435452 4.275811 40 H 5.059317 8.515702 2.162760 9.990766 6.337128 41 H 5.779081 9.440016 2.145572 9.850988 5.538657 42 H 1.081144 6.945253 5.176470 8.215629 3.150730 43 H 7.614839 1.080596 9.826472 2.948715 8.471001 44 H 3.136871 8.480015 6.223237 8.510772 1.081498 45 H 8.942348 2.727343 11.341552 2.165877 9.362280 46 H 7.479960 4.044898 8.891470 2.147419 7.156057 47 H 10.703473 5.067722 13.198253 3.408812 10.743190 48 H 9.535081 5.902241 11.182569 3.410022 8.901910 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707896 5.028352 6.822353 6.262852 7.067350 34 H 7.066003 6.564324 8.294467 7.870215 8.655792 35 H 6.256893 4.668136 7.194355 5.858250 7.028489 36 H 7.707905 6.349589 8.765013 7.592244 8.719501 37 H 6.543167 5.512425 7.634146 6.767529 7.736755 38 H 6.934125 5.335498 7.797964 6.411003 7.574419 39 H 8.812257 7.056635 9.703349 8.133878 9.406231 40 H 11.149390 10.264009 12.389975 11.596266 12.600463 41 H 11.223367 9.518533 12.161471 10.600364 11.882893 42 H 9.150933 8.588444 10.278330 9.779173 10.570131 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581268 8.231438 10.303970 9.056155 10.066741 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387512 3.251304 0.000000 34 H 10.019299 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744756 4.034321 2.601601 3.461029 3.493569 39 H 10.556965 4.320251 4.530259 4.581015 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436852 41 H 13.029533 5.807207 6.601971 6.115736 5.556072 42 H 11.845500 4.914975 3.579817 2.546501 6.846851 43 H 6.634570 5.142897 4.666859 5.398417 5.927474 44 H 11.051115 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844820 5.863116 7.048846 6.739121 46 H 4.596370 5.574223 4.595061 6.094951 3.779681 47 H 2.676302 8.956377 7.684072 9.112664 8.223838 48 H 2.676193 8.049179 6.786311 8.418515 6.057696 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703170 43 H 6.815522 5.592640 6.667329 8.347181 9.355421 44 H 7.266688 8.339095 3.662641 4.659943 7.155292 45 H 8.033954 6.786161 7.429861 9.305700 11.177194 46 H 5.498478 4.863171 4.476383 6.057126 9.519926 47 H 9.759730 8.564843 8.809375 10.753037 13.285379 48 H 7.824529 7.156724 6.530098 8.121816 11.946789 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806054 4.167960 9.290774 0.000000 45 H 11.653416 9.142819 2.248906 10.002633 0.000000 46 H 8.511196 8.086888 4.799165 7.547018 4.298550 47 H 13.206592 11.058688 4.699852 11.195275 2.451375 48 H 10.553513 10.223861 6.348142 9.081387 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794266170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3385 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3115 1896. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000401 -0.000003169 -0.000002076 2 9 0.000000291 -0.000002298 -0.000000803 3 9 -0.000000164 0.000001455 -0.000000249 4 8 -0.000000194 0.000001489 0.000000599 5 7 0.000000048 -0.000001056 0.000002949 6 7 0.000000097 -0.000000234 -0.000001262 7 7 -0.000000173 0.000000345 0.000003776 8 7 -0.000000041 -0.000001053 0.000005229 9 7 -0.000000242 0.000002405 -0.000000000 10 6 -0.000000019 0.000000071 0.000000087 11 6 0.000000068 -0.000000361 -0.000001658 12 6 0.000000105 -0.000001338 0.000001321 13 6 -0.000000057 0.000000438 -0.000000023 14 6 -0.000000028 0.000001102 -0.000002859 15 6 0.000000224 -0.000001066 -0.000001732 16 6 0.000000102 -0.000000762 -0.000000413 17 6 -0.000000232 0.000002001 0.000000338 18 6 0.000000139 -0.000001223 -0.000001575 19 6 0.000000088 -0.000000451 -0.000000513 20 6 -0.000000288 0.000002377 0.000000247 21 6 0.000000110 -0.000001881 0.000003801 22 6 0.000000446 -0.000002810 -0.000001841 23 6 -0.000000127 0.000001137 -0.000000181 24 6 0.000000083 -0.000000472 -0.000001131 25 6 -0.000000247 0.000000281 0.000005134 26 6 0.000000171 -0.000001396 -0.000001259 27 6 -0.000000118 0.000001207 -0.000000705 28 6 0.000000128 -0.000000662 -0.000000931 29 6 -0.000000230 0.000001952 -0.000000438 30 6 -0.000000064 0.000001036 -0.000000575 31 6 -0.000000268 0.000001748 -0.000000203 32 1 0.000000223 -0.000001339 -0.000002144 33 1 0.000000121 -0.000001501 0.000001433 34 1 0.000000267 -0.000002503 0.000000877 35 1 -0.000000157 0.000002075 -0.000002448 36 1 -0.000000086 0.000001589 -0.000002919 37 1 0.000000052 0.000000730 -0.000004104 38 1 -0.000000236 0.000001542 0.000001799 39 1 -0.000000366 0.000002959 0.000000638 40 1 0.000000189 -0.000001419 -0.000000857 41 1 -0.000000437 0.000003602 0.000000511 42 1 0.000000237 -0.000003026 0.000003432 43 1 0.000000508 -0.000003831 -0.000001980 44 1 -0.000000342 0.000001198 0.000006073 45 1 0.000000383 -0.000002680 -0.000001568 46 1 -0.000000191 0.000001924 -0.000000643 47 1 0.000000194 -0.000001385 -0.000001040 48 1 -0.000000373 0.000003254 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 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 0.000000015 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 22 23 24 25 26 27 76 DE= 2.91D-11 DEPred=-7.39D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00231 0.00330 0.00353 0.00480 Eigenvalues --- 0.00531 0.00988 0.01208 0.01421 0.01495 Eigenvalues --- 0.01791 0.01823 0.01981 0.02043 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02259 0.02268 0.02275 0.02289 0.02470 Eigenvalues --- 0.02506 0.02801 0.02962 0.03867 0.04196 Eigenvalues --- 0.04756 0.04900 0.05122 0.05556 0.05598 Eigenvalues --- 0.05679 0.05762 0.05945 0.06104 0.06776 Eigenvalues --- 0.06809 0.08072 0.08912 0.09278 0.12366 Eigenvalues --- 0.13261 0.13879 0.15126 0.15851 0.15927 Eigenvalues --- 0.15995 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16050 0.16090 0.16283 0.16314 0.17113 Eigenvalues --- 0.17856 0.18730 0.19872 0.20263 0.21893 Eigenvalues --- 0.22497 0.22729 0.23129 0.23679 0.23928 Eigenvalues --- 0.24013 0.24256 0.24818 0.24874 0.24990 Eigenvalues --- 0.25042 0.25803 0.25864 0.26336 0.26628 Eigenvalues --- 0.27579 0.28493 0.28964 0.29615 0.30590 Eigenvalues --- 0.31684 0.32797 0.33472 0.34389 0.34447 Eigenvalues --- 0.34502 0.34535 0.34678 0.34811 0.35103 Eigenvalues --- 0.35371 0.35403 0.35458 0.35489 0.35507 Eigenvalues --- 0.35593 0.35716 0.35814 0.35918 0.36294 Eigenvalues --- 0.37341 0.41177 0.41737 0.42082 0.42419 Eigenvalues --- 0.42732 0.43268 0.44149 0.45434 0.45720 Eigenvalues --- 0.46453 0.46773 0.47222 0.47528 0.47638 Eigenvalues --- 0.47810 0.48534 0.49917 0.50736 0.51938 Eigenvalues --- 0.53009 0.53898 0.55385 0.56551 0.60791 Eigenvalues --- 0.62085 0.64981 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.99855511D-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: 0.62279 0.37721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 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1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 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0.00000 0.00596 D25 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D26 0.00680 0.00000 -0.00000 0.00000 0.00000 0.00680 D27 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92507 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 0.00000 0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82389 D35 1.22381 0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89308 D39 1.15736 -0.00000 -0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 -0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 -0.00000 0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 -0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 0.00000 -0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 -0.00000 0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 -0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 -0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04684 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 0.00000 -0.00000 0.00000 0.00000 1.12788 D55 -0.97543 0.00000 -0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 0.00000 -0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 -0.00000 -0.00000 0.00000 0.00000 -1.07262 D58 3.10725 -0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 -0.00000 -0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 1.06204 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0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12382 0.00000 0.00001 -0.00000 0.00001 -3.12381 D90 0.01806 0.00000 0.00001 -0.00000 0.00001 0.01806 D91 0.01638 0.00000 0.00001 -0.00000 0.00001 0.01638 D92 -3.12494 0.00000 0.00001 -0.00000 0.00001 -3.12493 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 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 0.000011 0.000004 NO Predicted change in Energy=-2.186307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712724 2.562051 2 9 0 -3.569344 -1.145716 1.730537 3 9 0 -7.009920 -1.112716 -1.440169 4 8 0 -0.873817 0.292692 -1.257332 5 7 0 -2.132556 2.040585 0.733029 6 7 0 1.550753 -1.017045 0.228918 7 7 0 -1.825370 2.744013 -0.379298 8 7 0 -3.487086 3.761020 0.754733 9 7 0 8.663329 0.924544 -1.671488 10 6 0 -1.561681 -0.208905 -0.138297 11 6 0 -0.886404 -1.561306 0.255632 12 6 0 -1.439519 0.801497 1.027114 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805046 -2.512136 -0.941757 15 6 0 0.478817 -1.382254 0.865495 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519364 -0.240499 -1.770140 18 6 0 2.652607 -0.967576 1.054373 19 6 0 -5.304028 -1.136678 0.169136 20 6 0 -4.850821 -0.454917 -2.114218 21 6 0 -3.124125 2.658670 1.393081 22 6 0 2.404560 -1.314504 2.360298 23 6 0 -5.722122 -0.899992 -1.132119 24 6 0 3.949585 -0.565401 0.490618 25 6 0 -2.667979 3.763306 -0.322854 26 6 0 5.112974 -0.515782 1.274683 27 6 0 4.036587 -0.219779 -0.866605 28 6 0 6.325369 -0.133869 0.724841 29 6 0 5.244022 0.163731 -1.428402 30 6 0 6.398415 0.209056 -0.633944 31 6 0 7.646702 0.603389 -1.205780 32 1 0 -1.526326 -2.011772 1.020289 33 1 0 -0.381742 1.026955 1.184769 34 1 0 -1.860918 0.400206 1.948567 35 1 0 -0.152376 -2.098499 -1.711923 36 1 0 -1.796672 -2.676623 -1.370952 37 1 0 -0.403206 -3.478137 -0.625126 38 1 0 -1.073605 1.247774 -1.313409 39 1 0 -2.815783 0.099185 -2.521704 40 1 0 -5.988854 -1.485964 0.932590 41 1 0 -5.210555 -0.283220 -3.122438 42 1 0 -3.537368 2.281079 2.318029 43 1 0 3.087668 -1.359735 3.196363 44 1 0 -2.682487 4.530211 -1.085275 45 1 0 5.078437 -0.778162 2.326769 46 1 0 3.139427 -0.256360 -1.473955 47 1 0 7.217690 -0.099637 1.340647 48 1 0 5.299221 0.428871 -2.478919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074696 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337303 8.722392 3.130957 4.813522 7 N 5.929265 4.756348 6.548233 2.772250 1.351461 8 N 7.155207 5.003501 6.401660 4.786113 2.189777 9 N 9.352502 12.864604 15.806792 9.567022 11.116581 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671445 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958093 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139853 5.872822 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141734 5.201621 6.621356 25 C 7.071416 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717067 12.437496 6.550297 7.702344 27 C 4.977345 8.090284 11.097370 4.952511 6.762130 28 C 6.077176 9.997030 13.545307 7.479254 8.732972 29 C 6.294782 9.453516 12.320249 6.121588 7.912538 30 C 6.766916 10.333557 13.497427 7.299382 8.831794 31 C 8.191442 11.725231 14.758609 8.526338 10.072656 32 H 2.767059 2.329899 6.077167 3.305130 4.107509 33 H 3.269222 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943076 6.933363 2.538685 5.199126 36 H 4.784627 3.886551 5.443212 3.111495 5.176060 37 H 3.822168 4.584078 7.064573 3.852313 5.940668 38 H 5.207311 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865793 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185409 6.699323 44 H 8.004499 6.397770 7.120059 4.610580 3.131596 45 H 4.432605 8.676099 12.666101 7.030066 7.904667 46 H 4.910274 7.487812 10.185466 4.056416 6.159589 47 H 6.775011 10.844649 14.532176 8.507403 9.611288 48 H 7.118726 9.942349 12.448713 6.294221 8.255031 6 7 8 9 10 6 N 0.000000 7 N 5.090549 0.000000 8 N 6.963204 2.254247 0.000000 9 N 7.613807 10.723480 12.710812 0.000000 10 C 3.236539 2.974447 4.501665 10.401260 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589698 2.429041 3.609086 10.457778 1.547261 13 C 4.676623 3.424646 4.417046 11.843396 1.535092 14 C 3.025816 5.383727 7.030214 10.099178 2.554001 15 C 1.299097 4.887215 6.495685 8.873773 2.558902 16 C 5.525704 4.317969 4.703921 12.941584 2.577641 17 C 5.505029 3.702886 4.731615 12.238670 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856086 5.240382 5.256581 14.238104 3.867873 20 C 6.840060 4.732489 5.278709 13.591584 3.844895 21 C 6.059755 2.198949 1.324540 12.302148 3.606845 22 C 2.315221 6.470645 7.940420 7.774370 4.816264 23 C 7.400057 5.387967 5.502783 14.510722 4.332961 24 C 2.454968 6.712606 8.607657 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759078 4.127519 26 C 3.746239 7.842355 9.618857 4.833165 6.829473 27 C 2.831109 6.586659 8.664939 4.833637 5.645455 28 C 4.880871 8.714119 10.557241 3.511223 7.934494 29 C 4.216774 7.598340 9.692204 3.511351 6.936918 30 C 5.074218 8.609384 10.595660 2.591960 7.986457 31 C 6.468753 9.746050 11.737781 1.163423 9.305572 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970879 2.734713 4.159713 9.485884 2.161044 34 H 4.074959 3.303581 3.919787 11.141791 2.194438 35 H 2.799474 5.293837 7.179042 9.319715 2.834256 36 H 4.064361 5.510670 6.987080 11.066632 2.768446 37 H 3.256428 6.387342 7.988725 10.133140 3.502421 38 H 3.794131 1.917405 4.051976 9.748876 1.934172 39 H 5.280012 3.544846 4.959306 11.540108 2.710778 40 H 7.586877 6.078516 5.815610 15.075750 4.730490 41 H 7.581911 5.305510 5.861627 14.001736 4.714329 42 H 6.413344 3.228129 2.153288 12.907883 4.017075 43 H 3.359356 7.332396 8.683955 7.746089 5.836165 44 H 7.100667 2.103225 2.150503 11.919397 4.961067 45 H 4.111277 8.209206 9.820573 5.633535 7.105756 46 H 2.449960 5.903365 8.063316 5.652172 4.887398 47 H 5.847372 9.634391 11.394745 3.494535 8.903740 48 H 4.845005 7.779980 9.937752 3.494976 7.277174 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458234 5.915310 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439541 22 C 3.914202 4.586042 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585577 7.055355 5.333666 3.585250 25 C 5.644480 3.479058 4.239464 6.575313 6.147462 26 C 6.174473 6.688174 8.337498 6.627292 4.732190 27 C 5.224457 5.883614 7.089643 5.357421 4.124227 28 C 7.366641 7.826861 9.445986 7.699124 5.980002 29 C 6.587400 7.148847 8.359967 6.632368 5.509920 30 C 7.549445 8.033885 9.461547 7.706458 6.310486 31 C 8.923875 9.358658 10.762277 9.011562 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944149 6.408331 5.626687 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831410 8.593212 6.950201 4.863821 46 H 4.571834 5.323641 6.260989 4.575000 3.717460 47 H 8.306027 8.709628 10.421893 8.682961 6.876285 48 H 7.049861 7.605375 8.620300 6.947983 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828983 4.544743 4.997704 22 C 6.662967 7.301156 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251664 5.585755 5.076139 26 C 9.126863 9.157728 2.511187 10.493888 10.524521 27 C 8.144123 7.609809 2.482893 9.442487 8.977630 28 C 10.326903 10.156528 3.780587 11.685774 11.535620 29 C 9.465722 8.779357 3.762906 10.747305 10.137007 30 C 10.484853 9.992767 4.273870 11.806910 11.365623 31 C 11.831723 11.212122 5.702387 13.139241 12.575108 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633514 5.471903 5.749080 34 H 2.893321 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346534 3.010269 5.347814 4.128541 3.849188 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803312 7.103969 4.406801 5.371745 43 H 7.581780 8.340966 2.220628 8.923812 9.593777 44 H 5.799100 4.891735 7.954054 6.368646 5.532801 45 H 9.238801 9.539178 2.745818 10.610348 10.881957 46 H 7.395892 6.665393 2.671192 8.646771 8.018317 47 H 11.250405 11.179498 4.655670 12.619086 12.558315 48 H 9.814889 8.872309 4.630204 11.040473 10.194971 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826011 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632854 7.949314 0.000000 26 C 8.828417 3.025231 11.105837 1.403814 9.022524 27 C 8.041607 3.778206 9.785990 1.403238 7.817406 28 C 9.876120 4.409236 12.213815 2.425990 9.857279 29 C 9.176675 4.960038 11.021597 2.426899 8.762359 30 C 10.039333 5.218966 12.181363 2.803782 9.743150 31 C 11.268939 6.623843 13.453292 4.232318 10.823922 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824627 6.131946 4.666673 3.871360 34 H 2.646680 4.615632 5.107841 6.067945 4.137770 35 H 6.411162 4.871915 5.726663 4.901802 6.528287 36 H 6.153646 5.781690 4.315394 6.398607 6.582581 37 H 7.009776 4.634394 5.932517 5.354970 7.593357 38 H 3.677003 5.670893 5.123913 5.636892 3.138651 39 H 4.687385 7.285907 3.372849 7.435453 4.275812 40 H 5.059320 8.515700 2.162760 9.990763 6.337128 41 H 5.779085 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945251 5.176474 8.215616 3.150730 43 H 7.614839 1.080596 9.826471 2.948716 8.471004 44 H 3.136871 8.480018 6.223236 8.510762 1.081498 45 H 8.942349 2.727344 11.341553 2.165877 9.362286 46 H 7.479932 4.044897 8.891466 2.147419 7.156027 47 H 10.703464 5.067723 13.198253 3.408812 10.743185 48 H 9.535048 5.902241 11.182565 3.410022 8.901874 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141466 8.078547 7.521071 8.394646 33 H 5.707891 5.028331 6.822344 6.262830 7.067334 34 H 7.065998 6.564308 8.294458 7.870198 8.655778 35 H 6.256894 4.668144 7.194357 5.858258 7.028494 36 H 7.707906 6.349595 8.765015 7.592251 8.719506 37 H 6.543169 5.512438 7.634150 6.767543 7.736765 38 H 6.934126 5.335486 7.797962 6.410989 7.574411 39 H 8.812259 7.056633 9.703351 8.133875 9.406230 40 H 11.149388 10.264005 12.389972 11.596262 12.600459 41 H 11.223369 9.518532 12.161472 10.600364 11.882893 42 H 9.150924 8.588421 10.278317 9.779147 10.570109 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581266 8.231414 10.303962 9.056126 10.066721 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387494 3.251305 0.000000 34 H 10.019283 2.606011 1.778809 0.000000 35 H 8.269342 3.059451 4.267540 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526611 1.776005 37 H 9.044172 2.473664 4.855104 4.877537 1.774104 38 H 8.744745 4.034321 2.601602 3.461029 3.493568 39 H 10.556963 4.320249 4.530260 4.581015 3.546730 40 H 13.959457 4.494255 6.149639 4.650774 6.436856 41 H 13.029533 5.807205 6.601972 6.115737 5.556075 42 H 11.845476 4.914977 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666862 5.398416 5.927472 44 H 11.051091 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863119 7.048846 6.739119 46 H 4.596370 5.574224 4.595035 6.094931 3.779692 47 H 2.676302 8.956378 7.684066 9.112658 8.223838 48 H 2.676193 8.049179 6.786285 8.418495 6.057706 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508347 5.357645 4.703174 43 H 6.815521 5.592638 6.667334 8.347183 9.355418 44 H 7.266686 8.339095 3.662640 4.659944 7.155292 45 H 8.033953 6.786159 7.429867 9.305704 11.177193 46 H 5.498486 4.863189 4.476364 6.057121 9.519921 47 H 9.759731 8.564846 8.809376 10.753040 13.285376 48 H 7.824537 7.156741 6.530079 8.121811 11.946784 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485544 7.610394 0.000000 44 H 5.806055 4.167960 9.290779 0.000000 45 H 11.653419 9.142818 2.248907 10.002640 0.000000 46 H 8.511194 8.086861 4.799165 7.546987 4.298550 47 H 13.206594 11.058678 4.699852 11.195271 2.451375 48 H 10.553511 10.223830 6.348142 9.081349 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796748475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000226 -0.000003222 -0.000001893 2 9 0.000000276 -0.000002299 -0.000000824 3 9 -0.000000179 0.000001454 -0.000000258 4 8 -0.000000195 0.000001499 0.000000628 5 7 0.000000041 -0.000001009 0.000002880 6 7 0.000000187 -0.000000328 -0.000001042 7 7 -0.000000184 0.000000321 0.000003839 8 7 -0.000000058 -0.000001065 0.000005151 9 7 -0.000000206 0.000002408 -0.000000023 10 6 -0.000000008 0.000000104 0.000000057 11 6 0.000000091 -0.000000413 -0.000001638 12 6 0.000000098 -0.000001284 0.000001281 13 6 -0.000000075 0.000000423 -0.000000007 14 6 -0.000000035 0.000001100 -0.000002862 15 6 0.000000433 -0.000000932 -0.000001905 16 6 0.000000154 -0.000000754 -0.000000394 17 6 -0.000000234 0.000002016 0.000000332 18 6 0.000000037 -0.000001106 -0.000001912 19 6 0.000000071 -0.000000457 -0.000000517 20 6 -0.000000274 0.000002381 0.000000237 21 6 0.000000148 -0.000001924 0.000003831 22 6 0.000000526 -0.000002793 -0.000001927 23 6 -0.000000128 0.000001125 -0.000000178 24 6 0.000000042 -0.000000476 -0.000001136 25 6 -0.000000223 0.000000299 0.000005170 26 6 0.000000038 -0.000001392 -0.000001312 27 6 -0.000000128 0.000001159 -0.000000564 28 6 0.000000131 -0.000000650 -0.000000944 29 6 -0.000000277 0.000001921 -0.000000405 30 6 -0.000000011 0.000001049 -0.000000624 31 6 -0.000000331 0.000001732 -0.000000161 32 1 0.000000223 -0.000001357 -0.000002132 33 1 0.000000125 -0.000001508 0.000001436 34 1 0.000000255 -0.000002504 0.000000880 35 1 -0.000000161 0.000002076 -0.000002436 36 1 -0.000000090 0.000001584 -0.000002924 37 1 0.000000054 0.000000724 -0.000004110 38 1 -0.000000240 0.000001527 0.000001804 39 1 -0.000000369 0.000002968 0.000000648 40 1 0.000000191 -0.000001426 -0.000000853 41 1 -0.000000439 0.000003603 0.000000518 42 1 0.000000213 -0.000003031 0.000003456 43 1 0.000000546 -0.000003845 -0.000001922 44 1 -0.000000341 0.000001193 0.000006085 45 1 0.000000377 -0.000002671 -0.000001553 46 1 -0.000000152 0.000001918 -0.000000635 47 1 0.000000215 -0.000001370 -0.000001023 48 1 -0.000000363 0.000003233 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000042 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 22 23 24 25 26 27 77 DE= 3.14D-11 DEPred=-2.19D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00230 0.00325 0.00332 0.00463 Eigenvalues --- 0.00531 0.00988 0.01201 0.01422 0.01494 Eigenvalues --- 0.01789 0.01819 0.01980 0.02042 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02259 0.02268 0.02275 0.02288 0.02467 Eigenvalues --- 0.02506 0.02799 0.02957 0.03856 0.04101 Eigenvalues --- 0.04759 0.04901 0.05123 0.05555 0.05597 Eigenvalues --- 0.05678 0.05762 0.05943 0.06117 0.06770 Eigenvalues --- 0.06801 0.08069 0.08909 0.09277 0.12331 Eigenvalues --- 0.13252 0.13829 0.15119 0.15845 0.15928 Eigenvalues --- 0.15995 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16050 0.16089 0.16281 0.16314 0.17112 Eigenvalues --- 0.17850 0.18723 0.19867 0.20274 0.21892 Eigenvalues --- 0.22498 0.22730 0.23124 0.23656 0.23918 Eigenvalues --- 0.23999 0.24259 0.24818 0.24870 0.24990 Eigenvalues --- 0.25041 0.25796 0.25867 0.26336 0.26638 Eigenvalues --- 0.27579 0.28493 0.28955 0.29607 0.30585 Eigenvalues --- 0.31679 0.32790 0.33446 0.34375 0.34445 Eigenvalues --- 0.34503 0.34534 0.34675 0.34811 0.35093 Eigenvalues --- 0.35371 0.35403 0.35459 0.35488 0.35508 Eigenvalues --- 0.35593 0.35715 0.35815 0.35918 0.36272 Eigenvalues --- 0.37327 0.41166 0.41678 0.42058 0.42420 Eigenvalues --- 0.42738 0.43253 0.44160 0.45436 0.45709 Eigenvalues --- 0.46446 0.46768 0.47231 0.47529 0.47639 Eigenvalues --- 0.47803 0.48532 0.49913 0.50697 0.51936 Eigenvalues --- 0.53018 0.53900 0.55361 0.56539 0.60758 Eigenvalues --- 0.62080 0.64942 1.25659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.78164628D-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: 0.41743 0.58257 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 0.00000 1.92023 A19 1.89857 -0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.551222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712710 2.562054 2 9 0 -3.569346 -1.145723 1.730534 3 9 0 -7.009916 -1.112723 -1.440179 4 8 0 -0.873817 0.292700 -1.257327 5 7 0 -2.132564 2.040585 0.733036 6 7 0 1.550755 -1.017042 0.228918 7 7 0 -1.825376 2.744017 -0.379288 8 7 0 -3.487100 3.761016 0.754739 9 7 0 8.663336 0.924521 -1.671496 10 6 0 -1.561682 -0.208901 -0.138294 11 6 0 -0.886402 -1.561302 0.255633 12 6 0 -1.439525 0.801499 1.027119 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805042 -2.512129 -0.941757 15 6 0 0.478818 -1.382247 0.865496 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519361 -0.240495 -1.770141 18 6 0 2.652608 -0.967570 1.054373 19 6 0 -5.304027 -1.136685 0.169129 20 6 0 -4.850817 -0.454916 -2.114222 21 6 0 -3.124138 2.658665 1.393086 22 6 0 2.404561 -1.314492 2.360299 23 6 0 -5.722120 -0.899996 -1.132126 24 6 0 3.949588 -0.565400 0.490616 25 6 0 -2.667989 3.763308 -0.322845 26 6 0 5.112975 -0.515776 1.274683 27 6 0 4.036592 -0.219789 -0.866609 28 6 0 6.325372 -0.133870 0.724839 29 6 0 5.244027 0.163716 -1.428408 30 6 0 6.398420 0.209045 -0.633948 31 6 0 7.646709 0.603372 -1.205787 32 1 0 -1.526323 -2.011770 1.020290 33 1 0 -0.381749 1.026959 1.184778 34 1 0 -1.860925 0.400205 1.948571 35 1 0 -0.152375 -2.098490 -1.711922 36 1 0 -1.796668 -2.676618 -1.370951 37 1 0 -0.403200 -3.478131 -0.625127 38 1 0 -1.073606 1.247782 -1.313401 39 1 0 -2.815780 0.099193 -2.521702 40 1 0 -5.988854 -1.485975 0.932581 41 1 0 -5.210551 -0.283217 -3.122442 42 1 0 -3.537383 2.281071 2.318031 43 1 0 3.087669 -1.359720 3.196365 44 1 0 -2.682496 4.530215 -1.085263 45 1 0 5.078437 -0.778149 2.326770 46 1 0 3.139432 -0.256373 -1.473960 47 1 0 7.217692 -0.099634 1.340646 48 1 0 5.299228 0.428848 -2.478927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074689 3.634819 6.201191 2.932762 0.000000 6 N 2.562363 5.337307 8.722392 3.130958 4.813529 7 N 5.929257 4.756349 6.548235 2.772250 1.351461 8 N 7.155201 5.003502 6.401658 4.786113 2.189777 9 N 9.352502 12.864612 15.806793 9.567027 11.116602 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537944 6.261122 9.980392 4.400899 5.661284 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845186 6.111467 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139849 5.872822 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141734 5.201622 6.621367 25 C 7.071409 5.396980 6.623930 4.017142 2.090296 26 C 4.702047 8.717072 12.437496 6.550296 7.702351 27 C 4.977346 8.090290 11.097371 4.952516 6.762147 28 C 6.077176 9.997035 13.545307 7.479255 8.732984 29 C 6.294782 9.453523 12.320250 6.121595 7.912559 30 C 6.766916 10.333564 13.497428 7.299385 8.831811 31 C 8.191442 11.725238 14.758610 8.526343 10.072676 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269213 3.896046 7.443200 2.597141 2.072888 34 H 3.415765 2.314333 6.347021 3.356147 2.059651 35 H 4.385585 4.943073 6.933358 2.538686 5.199127 36 H 4.784629 3.886546 5.443208 3.111498 5.176060 37 H 3.822174 4.584075 7.064571 3.852314 5.940668 38 H 5.207304 4.606857 6.389666 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476937 6.140070 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185404 6.699321 44 H 8.004491 6.397772 7.120061 4.610581 3.131596 45 H 4.432604 8.676102 12.666101 7.030063 7.904668 46 H 4.910275 7.487819 10.185467 4.056424 6.159610 47 H 6.775010 10.844654 14.532177 8.507403 9.611297 48 H 7.118727 9.942356 12.448714 6.294230 8.255056 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963211 2.254247 0.000000 9 N 7.613807 10.723500 12.710839 0.000000 10 C 3.236542 2.974447 4.501664 10.401267 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589706 2.429041 3.609086 10.457794 1.547261 13 C 4.676624 3.424647 4.417044 11.843400 1.535092 14 C 3.025813 5.383728 7.030213 10.099172 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703920 12.941589 2.577641 17 C 5.505029 3.702887 4.731612 12.238673 2.548810 18 C 1.377645 5.990293 7.755342 6.865801 4.445029 19 C 6.856087 5.240384 5.256580 14.238108 3.867873 20 C 6.840059 4.732490 5.278706 13.591585 3.844895 21 C 6.059763 2.198949 1.324540 12.302173 3.606844 22 C 2.315221 6.470642 7.940420 7.774370 4.816263 23 C 7.400057 5.387969 5.502781 14.510724 4.332961 24 C 2.454967 6.712614 8.607669 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759103 4.127519 26 C 3.746239 7.842359 9.618867 4.833165 6.829475 27 C 2.831109 6.586676 8.664959 4.833638 5.645461 28 C 4.880870 8.714128 10.557255 3.511223 7.934497 29 C 4.216774 7.598360 9.692229 3.511351 6.936925 30 C 5.074218 8.609400 10.595682 2.591960 7.986463 31 C 6.468754 9.746069 11.737806 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970889 2.734713 4.159713 9.485903 2.161044 34 H 4.074967 3.303581 3.919787 11.141807 2.194438 35 H 2.799472 5.293839 7.179041 9.319710 2.834255 36 H 4.064359 5.510673 6.987078 11.066627 2.768446 37 H 3.256422 6.387343 7.988724 10.133129 3.502421 38 H 3.794133 1.917406 4.051975 9.748886 1.934172 39 H 5.280011 3.544846 4.959302 11.540109 2.710778 40 H 7.586879 6.078518 5.815609 15.075754 4.730490 41 H 7.581910 5.305511 5.861623 14.001736 4.714329 42 H 6.413352 3.228129 2.153288 12.907909 4.017074 43 H 3.359356 7.332391 8.683954 7.746089 5.836163 44 H 7.100672 2.103225 2.150503 11.919421 4.961067 45 H 4.111276 8.209204 9.820577 5.633535 7.105756 46 H 2.449961 5.903386 8.063340 5.652172 4.887406 47 H 5.847372 9.634398 11.394757 3.494536 8.903742 48 H 4.845006 7.780005 9.937782 3.494976 7.277182 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221034 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585587 7.055357 5.333663 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688180 8.337499 6.627289 4.732189 27 C 5.224457 5.883628 7.089647 5.357415 4.124227 28 C 7.366641 7.826870 9.445988 7.699121 5.980001 29 C 6.587401 7.148864 8.359972 6.632362 5.509920 30 C 7.549445 8.033899 9.461551 7.706453 6.310486 31 C 8.923875 9.358673 10.762282 9.011557 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408329 5.626690 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362565 6.831412 8.593212 6.950200 4.863820 46 H 4.571835 5.323658 6.260994 4.574993 3.717461 47 H 8.306026 8.709635 10.421895 8.682959 6.876284 48 H 7.049861 7.605394 8.620306 6.947975 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308983 6.828990 4.544741 4.997701 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912885 4.341652 7.251668 5.585756 5.076139 26 C 9.126865 9.157727 2.511187 10.493890 10.524520 27 C 8.144128 7.609811 2.482893 9.442490 8.977631 28 C 10.326906 10.156528 3.780587 11.685777 11.535620 29 C 9.465727 8.779359 3.762906 10.747308 10.137008 30 C 10.484857 9.992768 4.273870 11.806914 11.365623 31 C 11.831728 11.212124 5.702387 13.139245 12.575109 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803308 7.103977 4.406798 5.371740 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799102 4.891735 7.954057 6.368648 5.532801 45 H 9.238802 9.539176 2.745818 10.610350 10.881956 46 H 7.395897 6.665396 2.671192 8.646774 8.018319 47 H 11.250408 11.179497 4.655669 12.619088 12.558314 48 H 9.814894 8.872312 4.630204 11.040477 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826023 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632855 7.949324 0.000000 26 C 8.828428 3.025230 11.105838 1.403814 9.022531 27 C 8.041627 3.778205 9.785991 1.403238 7.817425 28 C 9.876135 4.409235 12.213816 2.425990 9.857290 29 C 9.176698 4.960038 11.021599 2.426899 8.762382 30 C 10.039354 5.218965 12.181365 2.803782 9.743169 31 C 11.268962 6.623842 13.453294 4.232318 10.823944 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666684 3.871360 34 H 2.646680 4.615634 5.107841 6.067955 4.137770 35 H 6.411161 4.871916 5.726658 4.901799 6.528287 36 H 6.153643 5.781691 4.315390 6.398604 6.582582 37 H 7.009775 4.634396 5.932515 5.354964 7.593358 38 H 3.677002 5.670888 5.123914 5.636895 3.138651 39 H 4.687381 7.285904 3.372849 7.435452 4.275810 40 H 5.059319 8.515703 2.162761 9.990766 6.337130 41 H 5.779081 9.440016 2.145572 9.850987 5.538658 42 H 1.081144 6.945254 5.176470 8.215630 3.150730 43 H 7.614839 1.080596 9.826472 2.948715 8.471000 44 H 3.136871 8.480014 6.223238 8.510771 1.081498 45 H 8.942353 2.727343 11.341553 2.165877 9.362286 46 H 7.479954 4.044898 8.891468 2.147419 7.156049 47 H 10.703477 5.067722 13.198254 3.408812 10.743194 48 H 9.535076 5.902241 11.182567 3.410022 8.901903 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707899 5.028350 6.822355 6.262850 7.067350 34 H 7.066006 6.564323 8.294469 7.870214 8.655792 35 H 6.256892 4.668138 7.194354 5.858251 7.028489 36 H 7.707904 6.349590 8.765012 7.592246 8.719501 37 H 6.543165 5.512427 7.634144 6.767531 7.736755 38 H 6.934126 5.335495 7.797965 6.411000 7.574418 39 H 8.812257 7.056634 9.703350 8.133877 9.406230 40 H 11.149391 10.264008 12.389975 11.596265 12.600463 41 H 11.223367 9.518532 12.161471 10.600363 11.882892 42 H 9.150936 8.588441 10.278333 9.779170 10.570131 43 H 2.916671 4.325234 4.253689 5.325341 5.300320 44 H 9.581271 8.231433 10.303972 9.056149 10.066739 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387512 3.251304 0.000000 34 H 10.019299 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744755 4.034321 2.601601 3.461029 3.493569 39 H 10.556964 4.320251 4.530259 4.581014 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436852 41 H 13.029532 5.807207 6.601972 6.115736 5.556071 42 H 11.845500 4.914975 3.579817 2.546501 6.846850 43 H 6.634569 5.142897 4.666859 5.398417 5.927474 44 H 11.051113 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863121 7.048851 6.739119 46 H 4.596370 5.574224 4.595056 6.094948 3.779684 47 H 2.676302 8.956377 7.684075 9.112668 8.223836 48 H 2.676193 8.049179 6.786308 8.418513 6.057698 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703171 43 H 6.815522 5.592640 6.667328 8.347180 9.355422 44 H 7.266688 8.339095 3.662641 4.659943 7.155294 45 H 8.033953 6.786157 7.429864 9.305701 11.177195 46 H 5.498480 4.863176 4.476377 6.057123 9.519924 47 H 9.759729 8.564841 8.809377 10.753038 13.285380 48 H 7.824531 7.156727 6.530094 8.121814 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806055 4.167960 9.290774 0.000000 45 H 11.653417 9.142825 2.248905 10.002638 0.000000 46 H 8.511194 8.086883 4.799165 7.547010 4.298550 47 H 13.206592 11.058693 4.699851 11.195279 2.451375 48 H 10.553511 10.223857 6.348142 9.081379 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794341361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3389 3209. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000563 -0.000003103 -0.000002200 2 9 0.000000306 -0.000002302 -0.000000771 3 9 -0.000000152 0.000001459 -0.000000244 4 8 -0.000000192 0.000001482 0.000000586 5 7 0.000000001 -0.000000996 0.000002941 6 7 0.000000005 -0.000000213 -0.000001499 7 7 -0.000000152 0.000000386 0.000003685 8 7 -0.000000047 -0.000001122 0.000005288 9 7 -0.000000322 0.000002378 0.000000038 10 6 -0.000000012 0.000000066 0.000000088 11 6 0.000000096 -0.000000358 -0.000001696 12 6 0.000000117 -0.000001385 0.000001322 13 6 -0.000000033 0.000000450 -0.000000020 14 6 -0.000000033 0.000001099 -0.000002861 15 6 0.000000036 -0.000001130 -0.000001564 16 6 0.000000073 -0.000000759 -0.000000433 17 6 -0.000000246 0.000002001 0.000000322 18 6 0.000000228 -0.000001267 -0.000001211 19 6 0.000000071 -0.000000449 -0.000000532 20 6 -0.000000298 0.000002371 0.000000260 21 6 0.000000048 -0.000001841 0.000003864 22 6 0.000000352 -0.000002860 -0.000001776 23 6 -0.000000117 0.000001138 -0.000000175 24 6 0.000000125 -0.000000462 -0.000001123 25 6 -0.000000183 0.000000230 0.000005127 26 6 0.000000311 -0.000001377 -0.000001209 27 6 -0.000000102 0.000001238 -0.000000846 28 6 0.000000088 -0.000000656 -0.000000965 29 6 -0.000000161 0.000001966 -0.000000446 30 6 -0.000000133 0.000001010 -0.000000507 31 6 -0.000000131 0.000001793 -0.000000272 32 1 0.000000233 -0.000001339 -0.000002142 33 1 0.000000130 -0.000001495 0.000001434 34 1 0.000000263 -0.000002499 0.000000874 35 1 -0.000000158 0.000002075 -0.000002448 36 1 -0.000000084 0.000001589 -0.000002919 37 1 0.000000053 0.000000728 -0.000004102 38 1 -0.000000245 0.000001555 0.000001810 39 1 -0.000000364 0.000002957 0.000000636 40 1 0.000000194 -0.000001416 -0.000000858 41 1 -0.000000433 0.000003601 0.000000512 42 1 0.000000250 -0.000003016 0.000003414 43 1 0.000000475 -0.000003828 -0.000002049 44 1 -0.000000343 0.000001202 0.000006068 45 1 0.000000365 -0.000002683 -0.000001577 46 1 -0.000000239 0.000001916 -0.000000663 47 1 0.000000178 -0.000001384 -0.000001048 48 1 -0.000000383 0.000003249 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000026 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 22 23 24 25 26 27 28 78 DE= -3.87D-11 DEPred=-3.55D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00229 0.00328 0.00336 0.00480 Eigenvalues --- 0.00525 0.00986 0.01207 0.01421 0.01495 Eigenvalues --- 0.01792 0.01821 0.01981 0.02043 0.02062 Eigenvalues --- 0.02127 0.02150 0.02158 0.02169 0.02177 Eigenvalues --- 0.02187 0.02202 0.02203 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02276 0.02294 0.02468 Eigenvalues --- 0.02506 0.02823 0.02954 0.03883 0.04584 Eigenvalues --- 0.04760 0.04902 0.05125 0.05554 0.05599 Eigenvalues --- 0.05679 0.05794 0.05951 0.06129 0.06793 Eigenvalues --- 0.06867 0.08075 0.08910 0.09282 0.12355 Eigenvalues --- 0.13482 0.13946 0.15109 0.15855 0.15927 Eigenvalues --- 0.15995 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16050 0.16091 0.16284 0.16317 0.17150 Eigenvalues --- 0.17861 0.18737 0.19840 0.20338 0.21900 Eigenvalues --- 0.22503 0.22721 0.23096 0.23652 0.23934 Eigenvalues --- 0.24033 0.24261 0.24820 0.24883 0.24991 Eigenvalues --- 0.25042 0.25825 0.25858 0.26330 0.26654 Eigenvalues --- 0.27584 0.28498 0.28968 0.29695 0.30591 Eigenvalues --- 0.31684 0.32781 0.33490 0.34381 0.34446 Eigenvalues --- 0.34502 0.34535 0.34670 0.34817 0.35095 Eigenvalues --- 0.35369 0.35403 0.35461 0.35488 0.35508 Eigenvalues --- 0.35593 0.35721 0.35817 0.35918 0.36278 Eigenvalues --- 0.37362 0.41171 0.41758 0.42051 0.42410 Eigenvalues --- 0.42741 0.43251 0.44144 0.45467 0.45711 Eigenvalues --- 0.46451 0.46754 0.47224 0.47531 0.47642 Eigenvalues --- 0.47806 0.48527 0.49892 0.50726 0.51938 Eigenvalues --- 0.53004 0.53889 0.55342 0.56551 0.60810 Eigenvalues --- 0.62053 0.64984 1.25650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.52738185D-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: 0.64553 0.35447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000454 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 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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=-1.023712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712717 2.562053 2 9 0 -3.569345 -1.145719 1.730536 3 9 0 -7.009918 -1.112719 -1.440174 4 8 0 -0.873817 0.292697 -1.257330 5 7 0 -2.132560 2.040585 0.733033 6 7 0 1.550754 -1.017044 0.228918 7 7 0 -1.825374 2.744015 -0.379293 8 7 0 -3.487094 3.761018 0.754736 9 7 0 8.663333 0.924532 -1.671492 10 6 0 -1.561682 -0.208902 -0.138296 11 6 0 -0.886403 -1.561304 0.255632 12 6 0 -1.439522 0.801498 1.027116 13 6 0 -3.038334 -0.457154 -0.476494 14 6 0 -0.805044 -2.512132 -0.941758 15 6 0 0.478818 -1.382251 0.865495 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519363 -0.240497 -1.770140 18 6 0 2.652607 -0.967573 1.054373 19 6 0 -5.304028 -1.136681 0.169132 20 6 0 -4.850819 -0.454916 -2.114220 21 6 0 -3.124131 2.658667 1.393084 22 6 0 2.404560 -1.314498 2.360299 23 6 0 -5.722121 -0.899994 -1.132122 24 6 0 3.949586 -0.565400 0.490617 25 6 0 -2.667984 3.763307 -0.322849 26 6 0 5.112974 -0.515778 1.274683 27 6 0 4.036590 -0.219785 -0.866607 28 6 0 6.325370 -0.133869 0.724840 29 6 0 5.244025 0.163722 -1.428406 30 6 0 6.398418 0.209051 -0.633946 31 6 0 7.646706 0.603380 -1.205783 32 1 0 -1.526324 -2.011771 1.020289 33 1 0 -0.381745 1.026957 1.184774 34 1 0 -1.860922 0.400206 1.948569 35 1 0 -0.152376 -2.098494 -1.711923 36 1 0 -1.796670 -2.676620 -1.370952 37 1 0 -0.403203 -3.478134 -0.625127 38 1 0 -1.073606 1.247779 -1.313405 39 1 0 -2.815782 0.099189 -2.521703 40 1 0 -5.988854 -1.485969 0.932586 41 1 0 -5.210553 -0.283218 -3.122440 42 1 0 -3.537375 2.281075 2.318031 43 1 0 3.087668 -1.359728 3.196364 44 1 0 -2.682493 4.530213 -1.085269 45 1 0 5.078436 -0.778154 2.326770 46 1 0 3.139430 -0.256368 -1.473958 47 1 0 7.217691 -0.099634 1.340647 48 1 0 5.299226 0.428858 -2.478924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074693 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813525 7 N 5.929261 4.756348 6.548234 2.772250 1.351461 8 N 7.155204 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864608 15.806792 9.567025 11.116592 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958091 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139851 5.872822 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141734 5.201622 6.621362 25 C 7.071413 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717069 12.437496 6.550297 7.702347 27 C 4.977345 8.090287 11.097371 4.952514 6.762140 28 C 6.077176 9.997032 13.545307 7.479254 8.732978 29 C 6.294782 9.453520 12.320250 6.121592 7.912549 30 C 6.766916 10.333561 13.497428 7.299384 8.831803 31 C 8.191442 11.725234 14.758609 8.526341 10.072666 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269218 3.896045 7.443200 2.597141 2.072888 34 H 3.415767 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943074 6.933360 2.538686 5.199127 36 H 4.784628 3.886548 5.443210 3.111497 5.176060 37 H 3.822171 4.584077 7.064572 3.852314 5.940668 38 H 5.207308 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865791 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185407 6.699322 44 H 8.004495 6.397770 7.120059 4.610581 3.131596 45 H 4.432604 8.676100 12.666100 7.030064 7.904667 46 H 4.910275 7.487816 10.185467 4.056421 6.159601 47 H 6.775010 10.844651 14.532177 8.507403 9.611292 48 H 7.118727 9.942353 12.448714 6.294226 8.255045 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723491 12.710826 0.000000 10 C 3.236540 2.974447 4.501665 10.401264 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457786 1.547261 13 C 4.676624 3.424646 4.417045 11.843398 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941586 2.577641 17 C 5.505029 3.702887 4.731613 12.238672 2.548810 18 C 1.377645 5.990292 7.755339 6.865801 4.445028 19 C 6.856086 5.240383 5.256581 14.238106 3.867873 20 C 6.840060 4.732489 5.278708 13.591585 3.844895 21 C 6.059759 2.198949 1.324540 12.302161 3.606845 22 C 2.315221 6.470644 7.940421 7.774370 4.816263 23 C 7.400057 5.387967 5.502782 14.510724 4.332961 24 C 2.454968 6.712610 8.607663 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759091 4.127519 26 C 3.746239 7.842357 9.618862 4.833165 6.829474 27 C 2.831109 6.586668 8.664950 4.833638 5.645459 28 C 4.880871 8.714123 10.557248 3.511223 7.934496 29 C 4.216774 7.598352 9.692218 3.511351 6.936922 30 C 5.074218 8.609393 10.595671 2.591960 7.986460 31 C 6.468754 9.746060 11.737794 1.163423 9.305576 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485894 2.161044 34 H 4.074963 3.303581 3.919787 11.141799 2.194438 35 H 2.799473 5.293838 7.179041 9.319712 2.834256 36 H 4.064360 5.510671 6.987079 11.066629 2.768446 37 H 3.256425 6.387342 7.988725 10.133135 3.502421 38 H 3.794133 1.917406 4.051976 9.748881 1.934172 39 H 5.280012 3.544846 4.959305 11.540109 2.710778 40 H 7.586878 6.078516 5.815609 15.075752 4.730490 41 H 7.581911 5.305510 5.861626 14.001736 4.714329 42 H 6.413348 3.228129 2.153288 12.907896 4.017075 43 H 3.359356 7.332394 8.683955 7.746089 5.836164 44 H 7.100670 2.103225 2.150503 11.919410 4.961067 45 H 4.111276 8.209204 9.820574 5.633535 7.105756 46 H 2.449961 5.903378 8.063330 5.652172 4.887402 47 H 5.847372 9.634394 11.394751 3.494535 8.903741 48 H 4.845005 7.779995 9.937769 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688177 8.337499 6.627291 4.732189 27 C 5.224457 5.883622 7.089646 5.357418 4.124227 28 C 7.366641 7.826866 9.445987 7.699123 5.980001 29 C 6.587401 7.148856 8.359970 6.632365 5.509920 30 C 7.549445 8.033892 9.461549 7.706455 6.310486 31 C 8.923875 9.358665 10.762280 9.011560 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831411 8.593211 6.950201 4.863820 46 H 4.571835 5.323650 6.260992 4.574996 3.717461 47 H 8.306027 8.709631 10.421894 8.682960 6.876284 48 H 7.049861 7.605386 8.620304 6.947979 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828987 4.544742 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341653 7.251667 5.585755 5.076139 26 C 9.126864 9.157727 2.511187 10.493889 10.524521 27 C 8.144126 7.609811 2.482893 9.442489 8.977631 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465725 8.779359 3.762906 10.747307 10.137008 30 C 10.484855 9.992768 4.273870 11.806912 11.365623 31 C 11.831726 11.212124 5.702387 13.139243 12.575109 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116343 35 H 4.550021 3.846056 4.098696 5.568032 4.993852 36 H 3.346532 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103973 4.406800 5.371743 43 H 7.581781 8.340965 2.220628 8.923813 9.593777 44 H 5.799100 4.891735 7.954056 6.368646 5.532801 45 H 9.238801 9.539177 2.745818 10.610349 10.881956 46 H 7.395895 6.665396 2.671192 8.646773 8.018319 47 H 11.250406 11.179497 4.655670 12.619087 12.558314 48 H 9.814892 8.872311 4.630204 11.040475 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826017 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632854 7.949320 0.000000 26 C 8.828422 3.025231 11.105837 1.403814 9.022527 27 C 8.041618 3.778206 9.785991 1.403238 7.817417 28 C 9.876127 4.409236 12.213816 2.425990 9.857285 29 C 9.176688 4.960038 11.021599 2.426899 8.762372 30 C 10.039344 5.218966 12.181364 2.803782 9.743161 31 C 11.268951 6.623842 13.453293 4.232318 10.823934 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824627 6.131946 4.666679 3.871360 34 H 2.646680 4.615633 5.107841 6.067950 4.137770 35 H 6.411161 4.871915 5.726660 4.901801 6.528287 36 H 6.153645 5.781690 4.315392 6.398605 6.582581 37 H 7.009776 4.634395 5.932516 5.354967 7.593358 38 H 3.677002 5.670891 5.123913 5.636894 3.138651 39 H 4.687383 7.285906 3.372849 7.435453 4.275811 40 H 5.059319 8.515701 2.162760 9.990764 6.337128 41 H 5.779083 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945252 5.176472 8.215623 3.150730 43 H 7.614839 1.080596 9.826471 2.948715 8.471003 44 H 3.136871 8.480017 6.223237 8.510767 1.081498 45 H 8.942350 2.727343 11.341553 2.165877 9.362285 46 H 7.479944 4.044898 8.891468 2.147419 7.156040 47 H 10.703470 5.067722 13.198254 3.408812 10.743189 48 H 9.535063 5.902241 11.182567 3.410022 8.901890 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707894 5.028341 6.822350 6.262841 7.067342 34 H 7.066001 6.564316 8.294463 7.870206 8.655785 35 H 6.256893 4.668141 7.194356 5.858254 7.028492 36 H 7.707906 6.349592 8.765014 7.592248 8.719504 37 H 6.543167 5.512432 7.634148 6.767537 7.736760 38 H 6.934126 5.335492 7.797964 6.410995 7.574415 39 H 8.812259 7.056634 9.703350 8.133876 9.406230 40 H 11.149390 10.264007 12.389973 11.596264 12.600461 41 H 11.223368 9.518532 12.161472 10.600364 11.882893 42 H 9.150929 8.588432 10.278324 9.779159 10.570120 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581268 8.231425 10.303967 9.056140 10.066731 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387503 3.251305 0.000000 34 H 10.019291 2.606011 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749930 0.000000 36 H 9.998151 2.496627 4.717015 4.526611 1.776005 37 H 9.044166 2.473664 4.855105 4.877537 1.774104 38 H 8.744751 4.034321 2.601602 3.461029 3.493569 39 H 10.556964 4.320250 4.530260 4.581015 3.546729 40 H 13.959459 4.494255 6.149639 4.650774 6.436854 41 H 13.029533 5.807206 6.601972 6.115736 5.556073 42 H 11.845488 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666861 5.398417 5.927473 44 H 11.051103 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863119 7.048848 6.739119 46 H 4.596370 5.574224 4.595047 6.094940 3.779688 47 H 2.676302 8.956377 7.684070 9.112662 8.223838 48 H 2.676193 8.049179 6.786297 8.418505 6.057702 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929335 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357643 4.703172 43 H 6.815522 5.592639 6.667331 8.347182 9.355420 44 H 7.266687 8.339095 3.662641 4.659944 7.155292 45 H 8.033953 6.786159 7.429865 9.305702 11.177194 46 H 5.498483 4.863182 4.476372 6.057123 9.519923 47 H 9.759730 8.564844 8.809377 10.753039 13.285378 48 H 7.824534 7.156734 6.530088 8.121813 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485544 7.610395 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653418 9.142820 2.248906 10.002638 0.000000 46 H 8.511195 8.086874 4.799165 7.547001 4.298550 47 H 13.206593 11.058684 4.699852 11.195275 2.451375 48 H 10.553512 10.223844 6.348142 9.081366 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795447820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000595 -0.000003072 -0.000002234 2 9 0.000000296 -0.000002306 -0.000000772 3 9 -0.000000149 0.000001458 -0.000000248 4 8 -0.000000192 0.000001480 0.000000598 5 7 0.000000029 -0.000001016 0.000002926 6 7 -0.000000018 -0.000000212 -0.000001602 7 7 -0.000000164 0.000000419 0.000003715 8 7 -0.000000045 -0.000001126 0.000005256 9 7 -0.000000303 0.000002375 0.000000025 10 6 -0.000000005 0.000000080 0.000000076 11 6 0.000000133 -0.000000372 -0.000001703 12 6 0.000000126 -0.000001378 0.000001314 13 6 -0.000000032 0.000000442 -0.000000007 14 6 -0.000000037 0.000001094 -0.000002857 15 6 -0.000000012 -0.000001152 -0.000001475 16 6 0.000000079 -0.000000765 -0.000000425 17 6 -0.000000267 0.000002013 0.000000298 18 6 0.000000294 -0.000001277 -0.000001084 19 6 0.000000062 -0.000000452 -0.000000540 20 6 -0.000000294 0.000002371 0.000000266 21 6 0.000000029 -0.000001831 0.000003858 22 6 0.000000280 -0.000002867 -0.000001787 23 6 -0.000000115 0.000001133 -0.000000176 24 6 0.000000117 -0.000000459 -0.000001148 25 6 -0.000000174 0.000000230 0.000005129 26 6 0.000000381 -0.000001356 -0.000001191 27 6 -0.000000087 0.000001253 -0.000000898 28 6 0.000000092 -0.000000626 -0.000001096 29 6 -0.000000044 0.000001968 -0.000000383 30 6 -0.000000091 0.000001012 -0.000000517 31 6 -0.000000297 0.000001749 -0.000000194 32 1 0.000000236 -0.000001339 -0.000002144 33 1 0.000000133 -0.000001493 0.000001436 34 1 0.000000256 -0.000002502 0.000000880 35 1 -0.000000156 0.000002078 -0.000002452 36 1 -0.000000086 0.000001588 -0.000002920 37 1 0.000000054 0.000000728 -0.000004106 38 1 -0.000000245 0.000001556 0.000001810 39 1 -0.000000362 0.000002966 0.000000644 40 1 0.000000197 -0.000001421 -0.000000857 41 1 -0.000000432 0.000003603 0.000000518 42 1 0.000000239 -0.000003029 0.000003424 43 1 0.000000487 -0.000003820 -0.000002061 44 1 -0.000000344 0.000001201 0.000006077 45 1 0.000000337 -0.000002684 -0.000001567 46 1 -0.000000257 0.000001912 -0.000000664 47 1 0.000000156 -0.000001384 -0.000001046 48 1 -0.000000400 0.000003232 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001644 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 0.000000035 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 22 23 24 25 26 27 28 79 DE= 1.68D-11 DEPred=-1.02D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 9.78D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00226 0.00332 0.00346 0.00473 Eigenvalues --- 0.00530 0.00987 0.01207 0.01422 0.01493 Eigenvalues --- 0.01793 0.01822 0.01983 0.02045 0.02062 Eigenvalues --- 0.02127 0.02150 0.02158 0.02169 0.02177 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02276 0.02298 0.02468 Eigenvalues --- 0.02506 0.02821 0.02951 0.03886 0.04707 Eigenvalues --- 0.04759 0.04915 0.05129 0.05560 0.05602 Eigenvalues --- 0.05678 0.05795 0.05952 0.06137 0.06794 Eigenvalues --- 0.06910 0.08071 0.08909 0.09283 0.12351 Eigenvalues --- 0.13542 0.14040 0.15118 0.15857 0.15929 Eigenvalues --- 0.15995 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16051 0.16090 0.16283 0.16320 0.17150 Eigenvalues --- 0.17842 0.18716 0.19892 0.20357 0.21899 Eigenvalues --- 0.22506 0.22715 0.23114 0.23682 0.23929 Eigenvalues --- 0.24071 0.24260 0.24820 0.24936 0.24989 Eigenvalues --- 0.25046 0.25837 0.25872 0.26332 0.26696 Eigenvalues --- 0.27591 0.28502 0.28969 0.29741 0.30559 Eigenvalues --- 0.31706 0.32806 0.33560 0.34381 0.34445 Eigenvalues --- 0.34502 0.34535 0.34678 0.34819 0.35101 Eigenvalues --- 0.35369 0.35403 0.35465 0.35488 0.35509 Eigenvalues --- 0.35593 0.35717 0.35823 0.35918 0.36303 Eigenvalues --- 0.37368 0.41150 0.41874 0.42104 0.42406 Eigenvalues --- 0.42742 0.43273 0.44197 0.45473 0.45722 Eigenvalues --- 0.46450 0.46732 0.47250 0.47533 0.47647 Eigenvalues --- 0.47820 0.48541 0.49897 0.50838 0.51933 Eigenvalues --- 0.53008 0.53895 0.55380 0.56557 0.60837 Eigenvalues --- 0.62059 0.65084 1.25655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.76911900D-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= 4.66014178D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 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2.08305 A40 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 -0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12096 -0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 -0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 0.00000 -0.00000 -0.00000 1.10625 D12 -3.11927 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D13 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 D14 -2.06779 -0.00000 0.00000 -0.00000 -0.00000 -2.06779 D15 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D17 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D18 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D19 0.03288 -0.00000 0.00000 0.00000 0.00000 0.03288 D20 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D21 -3.12062 0.00000 0.00000 -0.00000 -0.00000 -3.12062 D22 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D23 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D24 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D25 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D27 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00000 -0.00000 1.24619 D32 -2.98929 -0.00000 0.00000 -0.00000 -0.00000 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00000 -0.00000 -2.99516 D34 -0.82389 -0.00000 0.00000 -0.00000 -0.00000 -0.82389 D35 1.22381 -0.00000 0.00000 -0.00000 -0.00000 1.22381 D36 1.17114 -0.00000 0.00000 -0.00000 -0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00000 -0.00000 -2.94078 D38 -0.89308 -0.00000 0.00000 -0.00000 -0.00000 -0.89308 D39 1.15736 -0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04684 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92645 -0.00000 0.00000 -0.00001 -0.00001 1.92644 D64 -1.24649 -0.00000 0.00000 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0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12381 0.00000 0.00000 -0.00002 -0.00002 -3.12383 D90 0.01806 -0.00000 0.00000 -0.00002 -0.00002 0.01804 D91 0.01638 -0.00000 0.00000 -0.00002 -0.00002 0.01636 D92 -3.12493 -0.00000 0.00000 -0.00002 -0.00002 -3.12496 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.798983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712693 2.562056 2 9 0 -3.569349 -1.145735 1.730528 3 9 0 -7.009911 -1.112728 -1.440194 4 8 0 -0.873816 0.292713 -1.257319 5 7 0 -2.132575 2.040585 0.733049 6 7 0 1.550757 -1.017039 0.228917 7 7 0 -1.825385 2.744024 -0.379270 8 7 0 -3.487119 3.761010 0.754755 9 7 0 8.663346 0.924488 -1.671508 10 6 0 -1.561684 -0.208895 -0.138290 11 6 0 -0.886400 -1.561296 0.255632 12 6 0 -1.439532 0.801500 1.027128 13 6 0 -3.038333 -0.457151 -0.476495 14 6 0 -0.805038 -2.512120 -0.941761 15 6 0 0.478820 -1.382240 0.865496 16 6 0 -3.969025 -0.908917 0.460802 17 6 0 -3.519359 -0.240487 -1.770142 18 6 0 2.652610 -0.967563 1.054372 19 6 0 -5.304026 -1.136694 0.169118 20 6 0 -4.850813 -0.454910 -2.114227 21 6 0 -3.124154 2.658657 1.393098 22 6 0 2.404562 -1.314477 2.360300 23 6 0 -5.722116 -0.899999 -1.132136 24 6 0 3.949591 -0.565399 0.490614 25 6 0 -2.668002 3.763311 -0.322825 26 6 0 5.112974 -0.515749 1.274686 27 6 0 4.036602 -0.219820 -0.866620 28 6 0 6.325372 -0.133852 0.724839 29 6 0 5.244040 0.163675 -1.428421 30 6 0 6.398427 0.209030 -0.633956 31 6 0 7.646717 0.603347 -1.205797 32 1 0 -1.526319 -2.011768 1.020288 33 1 0 -0.381758 1.026962 1.184791 34 1 0 -1.860934 0.400200 1.948577 35 1 0 -0.152372 -2.098476 -1.711925 36 1 0 -1.796663 -2.676610 -1.370955 37 1 0 -0.403192 -3.478120 -0.625134 38 1 0 -1.073608 1.247795 -1.313389 39 1 0 -2.815776 0.099208 -2.521699 40 1 0 -5.988853 -1.485991 0.932567 41 1 0 -5.210544 -0.283206 -3.122447 42 1 0 -3.537402 2.281056 2.318039 43 1 0 3.087670 -1.359703 3.196366 44 1 0 -2.682510 4.530222 -1.085239 45 1 0 5.078430 -0.778094 2.326780 46 1 0 3.139446 -0.256423 -1.473975 47 1 0 7.217688 -0.099596 1.340651 48 1 0 5.299246 0.428781 -2.478946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610003 4.273436 6.297647 0.000000 5 N 5.074680 3.634820 6.201190 2.932762 0.000000 6 N 2.562362 5.337311 8.722392 3.130959 4.813538 7 N 5.929246 4.756351 6.548236 2.772251 1.351461 8 N 7.155191 5.003502 6.401655 4.786112 2.189776 9 N 9.352502 12.864622 15.806794 9.567035 11.116631 10 C 3.860802 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671430 2.970288 6.386005 2.407819 1.449870 13 C 5.017449 2.372146 4.139073 2.420148 2.919259 14 C 3.916601 4.080386 6.380218 2.823366 5.029360 15 C 1.749877 4.146310 7.840276 3.023481 4.307280 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259289 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261127 9.980393 4.400897 5.661290 19 C 6.536954 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958079 3.845186 6.111464 4.205522 1.341979 22 C 1.711924 6.009384 10.154642 5.139844 5.872819 23 C 7.497998 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642554 11.141735 5.201623 6.621380 25 C 7.071398 5.396982 6.623929 4.017142 2.090296 26 C 4.702048 8.717075 12.437495 6.550291 7.702350 27 C 4.977346 8.090301 11.097374 4.952529 6.762183 28 C 6.077176 9.997040 13.545306 7.479252 8.732990 29 C 6.294782 9.453535 12.320253 6.121608 7.912597 30 C 6.766916 10.333573 13.497429 7.299391 8.831835 31 C 8.191442 11.725247 14.758611 8.526350 10.072703 32 H 2.767061 2.329898 6.077172 3.305130 4.107508 33 H 3.269201 3.896046 7.443200 2.597141 2.072888 34 H 3.415758 2.314333 6.347021 3.356146 2.059651 35 H 4.385589 4.943069 6.933352 2.538687 5.199127 36 H 4.784633 3.886539 5.443204 3.111502 5.176060 37 H 3.822182 4.584072 7.064569 3.852315 5.940668 38 H 5.207295 4.606857 6.389666 0.977364 2.436767 39 H 6.469593 4.494351 4.497689 2.325363 3.850856 40 H 6.938583 2.570315 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453324 42 H 5.865783 3.476936 6.140065 4.881739 2.131563 43 H 2.446002 6.819850 11.113946 6.185399 6.699317 44 H 8.004480 6.397774 7.120061 4.610581 3.131595 45 H 4.432604 8.676102 12.666098 7.030051 7.904652 46 H 4.910276 7.487833 10.185472 4.056448 6.159660 47 H 6.775010 10.844657 14.532175 8.507397 9.611295 48 H 7.118727 9.942371 12.448718 6.294250 8.255107 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963221 2.254247 0.000000 9 N 7.613807 10.723529 12.710877 0.000000 10 C 3.236545 2.974448 4.501664 10.401276 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589715 2.429041 3.609086 10.457816 1.547261 13 C 4.676626 3.424648 4.417043 11.843407 1.535092 14 C 3.025810 5.383730 7.030212 10.099163 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525708 4.317973 4.703920 12.941596 2.577641 17 C 5.505029 3.702887 4.731609 12.238676 2.548809 18 C 1.377645 5.990297 7.755349 6.865801 4.445030 19 C 6.856089 5.240386 5.256579 14.238113 3.867873 20 C 6.840059 4.732490 5.278702 13.591586 3.844895 21 C 6.059774 2.198949 1.324540 12.302208 3.606843 22 C 2.315221 6.470636 7.940418 7.774370 4.816261 23 C 7.400057 5.387970 5.502779 14.510727 4.332961 24 C 2.454968 6.712625 8.607684 5.395741 5.558486 25 C 6.399539 1.323683 1.353564 11.759138 4.127520 26 C 3.746240 7.842355 9.618866 4.833165 6.829474 27 C 2.831109 6.586712 8.665001 4.833637 5.645475 28 C 4.880871 8.714130 10.557263 3.511223 7.934498 29 C 4.216775 7.598400 9.692275 3.511351 6.936938 30 C 5.074219 8.609423 10.595711 2.591959 7.986470 31 C 6.468754 9.746095 11.737841 1.163423 9.305587 32 H 3.329287 4.966464 6.102476 10.940596 2.143340 33 H 2.970901 2.734712 4.159713 9.485929 2.161044 34 H 4.074977 3.303581 3.919787 11.141830 2.194438 35 H 2.799468 5.293840 7.179040 9.319701 2.834255 36 H 4.064356 5.510675 6.987076 11.066618 2.768446 37 H 3.256416 6.387344 7.988724 10.133113 3.502421 38 H 3.794137 1.917407 4.051975 9.748900 1.934172 39 H 5.280011 3.544845 4.959299 11.540111 2.710778 40 H 7.586881 6.078520 5.815609 15.075761 4.730490 41 H 7.581909 5.305511 5.861619 14.001735 4.714329 42 H 6.413363 3.228129 2.153288 12.907944 4.017073 43 H 3.359356 7.332384 8.683951 7.746089 5.836161 44 H 7.100680 2.103225 2.150503 11.919458 4.961068 45 H 4.111277 8.209183 9.820557 5.633535 7.105748 46 H 2.449961 5.903441 8.063397 5.652171 4.887426 47 H 5.847372 9.634391 11.394755 3.494535 8.903740 48 H 4.845006 7.780061 9.937845 3.494976 7.277201 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814218 4.491229 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458246 5.915312 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833916 5.829798 20 C 4.749409 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634694 6.129176 5.439544 22 C 3.914202 4.586040 6.197380 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178111 6.532588 24 C 4.943059 5.585598 7.055360 5.333659 3.585250 25 C 5.644481 3.479057 4.239464 6.575314 6.147463 26 C 6.174474 6.688181 8.337498 6.627291 4.732190 27 C 5.224457 5.883657 7.089656 5.357402 4.124228 28 C 7.366641 7.826876 9.445988 7.699120 5.980002 29 C 6.587401 7.148893 8.359981 6.632349 5.509921 30 C 7.549445 8.033917 9.461556 7.706446 6.310487 31 C 8.923875 9.358694 10.762288 9.011549 7.720852 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150481 2.578139 34 H 2.768256 1.089811 2.828832 4.236812 3.134423 35 H 2.167635 4.191545 3.542458 1.090975 2.748545 36 H 2.172163 4.239763 2.695886 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732650 3.787769 3.751621 39 H 3.767405 3.870586 2.131180 3.654902 4.951984 40 H 5.147712 5.092924 3.427759 5.606959 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944143 6.408326 5.626692 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490804 4.462114 5.036970 7.289723 6.982591 45 H 6.362566 6.831401 8.593206 6.950208 4.863820 46 H 4.571835 5.323698 6.261008 4.574972 3.717462 47 H 8.306027 8.709635 10.421893 8.682961 6.876285 48 H 7.049861 7.605432 8.620319 6.947957 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648445 6.826399 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308980 6.828998 4.544739 4.997697 22 C 6.662971 7.301153 1.373800 8.015935 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926119 7.810364 1.470278 9.276808 9.178481 25 C 4.912886 4.341651 7.251673 5.585757 5.076137 26 C 9.126866 9.157724 2.511187 10.493891 10.524518 27 C 8.144137 7.609817 2.482894 9.442497 8.977635 28 C 10.326909 10.156526 3.780588 11.685778 11.535618 29 C 9.465737 8.779366 3.762907 10.747315 10.137012 30 C 10.484863 9.992770 4.273870 11.806918 11.365624 31 C 11.831735 11.212127 5.702387 13.139250 12.575110 32 H 2.737903 3.859552 4.307549 3.970052 4.827137 33 H 4.140081 4.492504 3.633529 5.471903 5.749079 34 H 2.893321 4.121859 4.800256 4.169340 5.116342 35 H 4.550015 3.846051 4.098694 5.568024 4.993846 36 H 3.346525 3.010270 5.347812 4.128530 3.849186 37 H 4.527166 4.637220 4.296693 5.489198 5.580191 38 H 4.022760 2.899189 4.939515 5.077406 4.219931 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083443 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716390 4.803304 7.103987 4.406794 5.371735 43 H 7.581784 8.340963 2.220628 8.923818 9.593776 44 H 5.799103 4.891735 7.954061 6.368649 5.532801 45 H 9.238799 9.539169 2.745818 10.610348 10.881950 46 H 7.395909 6.665407 2.671193 8.646783 8.018326 47 H 11.250408 11.179493 4.655670 12.619089 12.558310 48 H 9.814907 8.872322 4.630205 11.040486 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078409 8.855044 0.000000 24 C 7.826039 2.538496 9.812604 0.000000 25 C 2.091106 7.662506 5.632855 7.949337 0.000000 26 C 8.828429 3.025231 11.105837 1.403814 9.022527 27 C 8.041665 3.778206 9.785996 1.403238 7.817465 28 C 9.876144 4.409236 12.213816 2.425990 9.857295 29 C 9.176741 4.960038 11.021604 2.426899 8.762427 30 C 10.039381 5.218966 12.181367 2.803782 9.743196 31 C 11.268994 6.623842 13.453296 4.232318 10.823976 32 H 4.950246 4.211137 4.844963 5.688421 6.038123 33 H 3.197899 3.824623 6.131945 4.666699 3.871359 34 H 2.646679 4.615635 5.107840 6.067968 4.137770 35 H 6.411160 4.871918 5.726653 4.901796 6.528288 36 H 6.153641 5.781692 4.315387 6.398601 6.582583 37 H 7.009774 4.634399 5.932514 5.354957 7.593358 38 H 3.677002 5.670882 5.123914 5.636899 3.138652 39 H 4.687378 7.285901 3.372849 7.435451 4.275808 40 H 5.059317 8.515706 2.162760 9.990770 6.337131 41 H 5.779077 9.440015 2.145572 9.850986 5.538656 42 H 1.081144 6.945256 5.176465 8.215647 3.150730 43 H 7.614838 1.080596 9.826473 2.948716 8.470994 44 H 3.136871 8.480009 6.223239 8.510782 1.081498 45 H 8.942338 2.727343 11.341549 2.165877 9.362263 46 H 7.480006 4.044899 8.891475 2.147420 7.156107 47 H 10.703477 5.067722 13.198252 3.408812 10.743188 48 H 9.535132 5.902241 11.182574 3.410022 8.901966 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402085 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810507 6.141465 8.078546 7.521069 8.394645 33 H 5.707900 5.028385 6.822363 6.262886 7.067373 34 H 7.066009 6.564350 8.294477 7.870242 8.655811 35 H 6.256895 4.668125 7.194354 5.858238 7.028483 36 H 7.707906 6.349579 8.765012 7.592234 8.719495 37 H 6.543167 5.512404 7.634142 6.767508 7.736742 38 H 6.934120 5.335517 7.797963 6.411023 7.574429 39 H 8.812252 7.056639 9.703346 8.133882 9.406231 40 H 11.149394 10.264015 12.389978 11.596273 12.600468 41 H 11.223363 9.518534 12.161467 10.600365 11.882891 42 H 9.150940 8.588479 10.278345 9.779212 10.570159 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581265 8.231473 10.303975 9.056196 10.066766 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387537 3.251302 0.000000 34 H 10.019320 2.606008 1.778809 0.000000 35 H 8.269329 3.059451 4.267546 4.749930 0.000000 36 H 9.998141 2.496626 4.717016 4.526608 1.776005 37 H 9.044146 2.473665 4.855106 4.877537 1.774104 38 H 8.744768 4.034321 2.601601 3.461029 3.493570 39 H 10.556966 4.320254 4.530259 4.581014 3.546727 40 H 13.959467 4.494257 6.149640 4.650775 6.436846 41 H 13.029532 5.807211 6.601971 6.115735 5.556067 42 H 11.845533 4.914972 3.579817 2.546501 6.846849 43 H 6.634570 5.142898 4.666855 5.398418 5.927476 44 H 11.051145 6.969050 4.766479 5.190001 7.122778 45 H 4.580783 6.844821 5.863106 7.048843 6.739127 46 H 4.596370 5.574222 4.595106 6.094983 3.779662 47 H 2.676301 8.956378 7.684075 9.112670 8.223839 48 H 2.676192 8.049177 6.786353 8.418548 6.057679 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173007 4.713258 2.411309 0.000000 40 H 4.929325 6.131446 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300650 42 H 6.420070 7.187048 4.508345 5.357637 4.703168 43 H 6.815524 5.592644 6.667321 8.347177 9.355426 44 H 7.266690 8.339096 3.662641 4.659942 7.155296 45 H 8.033960 6.786170 7.429847 9.305692 11.177195 46 H 5.498463 4.863142 4.476415 6.057134 9.519933 47 H 9.759731 8.564844 8.809370 10.753032 13.285382 48 H 7.824514 7.156696 6.530128 8.121824 11.946796 41 42 43 44 45 41 H 0.000000 42 H 6.242895 0.000000 43 H 10.485542 7.610398 0.000000 44 H 5.806054 4.167960 9.290766 0.000000 45 H 11.653410 9.142813 2.248905 10.002613 0.000000 46 H 8.511199 8.086933 4.799166 7.547069 4.298551 47 H 13.206586 11.058696 4.699851 11.195270 2.451375 48 H 10.553516 10.223910 6.348143 9.081445 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790516413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2451 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2720 1898. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000271 -0.000003211 -0.000001968 2 9 0.000000296 -0.000002291 -0.000000803 3 9 -0.000000177 0.000001455 -0.000000251 4 8 -0.000000181 0.000001509 0.000000607 5 7 0.000000049 -0.000001030 0.000002960 6 7 0.000000182 -0.000000222 -0.000001184 7 7 -0.000000195 0.000000303 0.000003789 8 7 -0.000000046 -0.000001059 0.000005247 9 7 -0.000000235 0.000002413 -0.000000003 10 6 -0.000000038 0.000000060 0.000000095 11 6 0.000000059 -0.000000359 -0.000001666 12 6 0.000000097 -0.000001327 0.000001328 13 6 -0.000000069 0.000000430 -0.000000021 14 6 -0.000000022 0.000001100 -0.000002860 15 6 0.000000391 -0.000001051 -0.000001737 16 6 0.000000112 -0.000000753 -0.000000437 17 6 -0.000000215 0.000001999 0.000000357 18 6 0.000000143 -0.000001164 -0.000001796 19 6 0.000000098 -0.000000450 -0.000000492 20 6 -0.000000282 0.000002382 0.000000232 21 6 0.000000132 -0.000001919 0.000003806 22 6 0.000000438 -0.000002806 -0.000001949 23 6 -0.000000138 0.000001136 -0.000000179 24 6 0.000000063 -0.000000478 -0.000001156 25 6 -0.000000233 0.000000310 0.000005099 26 6 0.000000002 -0.000001425 -0.000001295 27 6 -0.000000147 0.000001182 -0.000000601 28 6 0.000000130 -0.000000701 -0.000000780 29 6 -0.000000433 0.000001927 -0.000000488 30 6 -0.000000100 0.000001030 -0.000000569 31 6 -0.000000094 0.000001799 -0.000000281 32 1 0.000000216 -0.000001341 -0.000002146 33 1 0.000000112 -0.000001500 0.000001430 34 1 0.000000271 -0.000002496 0.000000868 35 1 -0.000000162 0.000002071 -0.000002437 36 1 -0.000000085 0.000001588 -0.000002917 37 1 0.000000051 0.000000733 -0.000004105 38 1 -0.000000232 0.000001533 0.000001798 39 1 -0.000000376 0.000002949 0.000000635 40 1 0.000000186 -0.000001418 -0.000000853 41 1 -0.000000439 0.000003601 0.000000503 42 1 0.000000246 -0.000003018 0.000003429 43 1 0.000000543 -0.000003839 -0.000001926 44 1 -0.000000343 0.000001201 0.000006065 45 1 0.000000402 -0.000002676 -0.000001573 46 1 -0.000000135 0.000001930 -0.000000609 47 1 0.000000241 -0.000001379 -0.000001021 48 1 -0.000000356 0.000003268 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 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 0.000000041 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 22 23 24 25 26 27 28 80 DE= 1.50D-11 DEPred=-1.80D-12 R=-8.34D+00 Trust test=-8.34D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00232 0.00323 0.00336 0.00477 Eigenvalues --- 0.00522 0.00987 0.01204 0.01423 0.01493 Eigenvalues --- 0.01793 0.01818 0.01984 0.02044 0.02062 Eigenvalues --- 0.02127 0.02150 0.02158 0.02169 0.02176 Eigenvalues --- 0.02187 0.02202 0.02203 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02277 0.02301 0.02469 Eigenvalues --- 0.02506 0.02812 0.02949 0.03885 0.04521 Eigenvalues --- 0.04758 0.04901 0.05129 0.05556 0.05598 Eigenvalues --- 0.05679 0.05806 0.05951 0.06146 0.06794 Eigenvalues --- 0.06852 0.08066 0.08906 0.09283 0.12349 Eigenvalues --- 0.13453 0.13935 0.15083 0.15851 0.15928 Eigenvalues --- 0.15996 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16052 0.16089 0.16283 0.16316 0.17159 Eigenvalues --- 0.17840 0.18708 0.19775 0.20336 0.21896 Eigenvalues --- 0.22503 0.22713 0.23104 0.23666 0.23922 Eigenvalues --- 0.24045 0.24264 0.24820 0.24901 0.24988 Eigenvalues --- 0.25044 0.25836 0.25890 0.26340 0.26662 Eigenvalues --- 0.27589 0.28501 0.28939 0.29680 0.30558 Eigenvalues --- 0.31710 0.32794 0.33614 0.34386 0.34446 Eigenvalues --- 0.34503 0.34536 0.34675 0.34823 0.35114 Eigenvalues --- 0.35370 0.35403 0.35463 0.35488 0.35509 Eigenvalues --- 0.35592 0.35705 0.35823 0.35918 0.36328 Eigenvalues --- 0.37341 0.41141 0.41923 0.42123 0.42402 Eigenvalues --- 0.42740 0.43242 0.44150 0.45445 0.45738 Eigenvalues --- 0.46445 0.46727 0.47252 0.47533 0.47646 Eigenvalues --- 0.47811 0.48562 0.49888 0.50848 0.51928 Eigenvalues --- 0.53004 0.53945 0.55384 0.56548 0.60853 Eigenvalues --- 0.62041 0.65186 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.98492675D-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= 5.72768278D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008990 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 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-0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000596 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-2.089328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712751 2.562058 2 9 0 -3.569341 -1.145687 1.730553 3 9 0 -7.009927 -1.112715 -1.440143 4 8 0 -0.873815 0.292661 -1.257348 5 7 0 -2.132534 2.040589 0.732994 6 7 0 1.550747 -1.017050 0.228929 7 7 0 -1.825347 2.743998 -0.379345 8 7 0 -3.487049 3.761037 0.754680 9 7 0 8.663300 0.924619 -1.671472 10 6 0 -1.561678 -0.208916 -0.138303 11 6 0 -0.886409 -1.561317 0.255643 12 6 0 -1.439505 0.801501 1.027094 13 6 0 -3.038334 -0.457162 -0.476490 14 6 0 -0.805055 -2.512161 -0.941735 15 6 0 0.478813 -1.382266 0.865505 16 6 0 -3.969024 -0.908894 0.460825 17 6 0 -3.519366 -0.240524 -1.770139 18 6 0 2.652603 -0.967590 1.054381 19 6 0 -5.304030 -1.136662 0.169157 20 6 0 -4.850826 -0.454939 -2.114209 21 6 0 -3.124094 2.658693 1.393042 22 6 0 2.404559 -1.314529 2.360304 23 6 0 -5.722127 -0.899993 -1.132100 24 6 0 3.949578 -0.565403 0.490627 25 6 0 -2.667948 3.763300 -0.322912 26 6 0 5.112989 -0.515885 1.274665 27 6 0 4.036553 -0.219666 -0.866568 28 6 0 6.325379 -0.133953 0.724825 29 6 0 5.243982 0.163864 -1.428364 30 6 0 6.398397 0.209093 -0.633931 31 6 0 7.646679 0.603446 -1.205766 32 1 0 -1.526334 -2.011770 1.020304 33 1 0 -0.381726 1.026952 1.184744 34 1 0 -1.860905 0.400225 1.948554 35 1 0 -0.152381 -2.098537 -1.711904 36 1 0 -1.796681 -2.676646 -1.370930 37 1 0 -0.403222 -3.478162 -0.625091 38 1 0 -1.073597 1.247744 -1.313436 39 1 0 -2.815786 0.099145 -2.521710 40 1 0 -5.988856 -1.485932 0.932618 41 1 0 -5.210563 -0.283256 -3.122431 42 1 0 -3.537335 2.281120 2.317998 43 1 0 3.087668 -1.359759 3.196368 44 1 0 -2.682453 4.530193 -1.085344 45 1 0 5.078475 -0.778365 2.326726 46 1 0 3.139375 -0.256172 -1.473897 47 1 0 7.217718 -0.099800 1.340610 48 1 0 5.299160 0.429097 -2.478859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610030 4.273436 6.297647 0.000000 5 N 5.074721 3.634817 6.201195 2.932761 0.000000 6 N 2.562362 5.337295 8.722390 3.130952 4.813502 7 N 5.929291 4.756346 6.548236 2.772248 1.351461 8 N 7.155234 5.003502 6.401669 4.786113 2.189777 9 N 9.352502 12.864581 15.806779 9.566997 11.116514 10 C 3.860823 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369804 2.393017 3.841148 12 C 3.671468 2.970285 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420148 2.919262 14 C 3.916583 4.080399 6.380227 2.823361 5.029359 15 C 1.749877 4.146302 7.840273 3.023489 4.307276 16 C 5.229547 1.352045 3.591979 3.738472 3.485144 17 C 6.259297 3.616166 3.612980 2.747032 3.659571 18 C 2.537943 6.261111 9.980390 4.400903 5.661269 19 C 6.536951 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958119 3.845187 6.111477 4.205524 1.341979 22 C 1.711924 6.009374 10.154638 5.139864 5.872833 23 C 7.497997 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642531 11.141730 5.201616 6.621331 25 C 7.071443 5.396979 6.623934 4.017141 2.090296 26 C 4.702049 8.717071 12.437502 6.550317 7.702374 27 C 4.977344 8.090251 11.097352 4.952464 6.762025 28 C 6.077177 9.997028 13.545310 7.479264 8.732982 29 C 6.294781 9.453483 12.320230 6.121541 7.912430 30 C 6.766916 10.333538 13.497418 7.299363 8.831741 31 C 8.191442 11.725209 14.758598 8.526315 10.072595 32 H 2.767057 2.329899 6.077161 3.305130 4.107510 33 H 3.269250 3.896044 7.443201 2.597142 2.072888 34 H 3.415790 2.314330 6.347021 3.356147 2.059651 35 H 4.385572 4.943081 6.933371 2.538684 5.199125 36 H 4.784618 3.886561 5.443216 3.111489 5.176061 37 H 3.822148 4.584082 7.064573 3.852312 5.940667 38 H 5.207331 4.606855 6.389666 0.977365 2.436766 39 H 6.469605 4.494351 4.497689 2.325362 3.850862 40 H 6.938576 2.570315 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453331 42 H 5.865817 3.476941 6.140084 4.881742 2.131563 43 H 2.446003 6.819839 11.113941 6.185421 6.699335 44 H 8.004526 6.397769 7.120064 4.610578 3.131596 45 H 4.432607 8.676120 12.666118 7.030109 7.904753 46 H 4.910271 7.487764 10.185437 4.056329 6.159424 47 H 6.775013 10.844656 14.532186 8.507427 9.611330 48 H 7.118725 9.942303 12.448684 6.294150 8.254876 6 7 8 9 10 6 N 0.000000 7 N 5.090530 0.000000 8 N 6.963183 2.254247 0.000000 9 N 7.613805 10.723407 12.710723 0.000000 10 C 3.236531 2.974446 4.501666 10.401235 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589680 2.429041 3.609086 10.457728 1.547261 13 C 4.676618 3.424646 4.417049 11.843375 1.535092 14 C 3.025824 5.383725 7.030215 10.099194 2.554001 15 C 1.299098 4.887214 6.495684 8.873771 2.558903 16 C 5.525698 4.317969 4.703925 12.941564 2.577641 17 C 5.505026 3.702888 4.731621 12.238654 2.548810 18 C 1.377644 5.990284 7.755325 6.865801 4.445025 19 C 6.856081 5.240383 5.256587 14.238086 3.867873 20 C 6.840058 4.732491 5.278718 13.591571 3.844896 21 C 6.059735 2.198949 1.324540 12.302070 3.606846 22 C 2.315221 6.470659 7.940431 7.774371 4.816270 23 C 7.400054 5.387969 5.502791 14.510708 4.332961 24 C 2.454967 6.712581 8.607626 5.395741 5.558469 25 C 6.399505 1.323683 1.353564 11.758992 4.127519 26 C 3.746238 7.842391 9.618893 4.833165 6.829487 27 C 2.831107 6.586544 8.664815 4.833637 5.645412 28 C 4.880869 8.714134 10.557252 3.511223 7.934499 29 C 4.216772 7.598220 9.692070 3.511351 6.936875 30 C 5.074216 8.609328 10.595593 2.591960 7.986437 31 C 6.468751 9.745984 11.737701 1.163423 9.305549 32 H 3.329289 4.966463 6.102480 10.940598 2.143339 33 H 2.970855 2.734714 4.159712 9.485828 2.161043 34 H 4.074941 3.303581 3.919788 11.141744 2.194438 35 H 2.799480 5.293834 7.179043 9.319728 2.834256 36 H 4.064367 5.510667 6.987083 11.066645 2.768445 37 H 3.256442 6.387340 7.988727 10.133174 3.502421 38 H 3.794122 1.917403 4.051975 9.748834 1.934172 39 H 5.280011 3.544848 4.959312 11.540092 2.710778 40 H 7.586872 6.078516 5.815615 15.075733 4.730490 41 H 7.581911 5.305513 5.861637 14.001725 4.714330 42 H 6.413323 3.228129 2.153288 12.907806 4.017078 43 H 3.359356 7.332412 8.683968 7.746091 5.836171 44 H 7.100648 2.103225 2.150503 11.919305 4.961066 45 H 4.111276 8.209301 9.820677 5.633535 7.105791 46 H 2.449958 5.903180 8.063127 5.652172 4.887326 47 H 5.847371 9.634441 11.394797 3.494535 8.903757 48 H 4.845004 7.779803 9.937558 3.494976 7.277113 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527045 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814229 4.491224 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458225 5.915308 4.280838 2.221034 19 C 4.438828 4.407617 2.451930 4.833928 5.829794 20 C 4.749407 4.804533 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634702 6.129181 5.439539 22 C 3.914202 4.586051 6.197384 4.758088 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532585 24 C 4.943059 5.585556 7.055348 5.333672 3.585249 25 C 5.644479 3.479058 4.239466 6.575312 6.147462 26 C 6.174472 6.688196 8.337509 6.627276 4.732189 27 C 5.224455 5.883532 7.089611 5.357457 4.124225 28 C 7.366639 7.826867 9.445990 7.699115 5.980001 29 C 6.587398 7.148765 8.359933 6.632402 5.509918 30 C 7.549443 8.033845 9.461531 7.706470 6.310484 31 C 8.923872 9.358612 10.762259 9.011577 7.720850 32 H 1.094130 2.814619 2.635023 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578133 34 H 2.768255 1.089811 2.828832 4.236813 3.134413 35 H 2.167635 4.191541 3.542469 1.090976 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751628 39 H 3.767401 3.870589 2.131180 3.654898 4.951988 40 H 5.147712 5.092923 3.427759 5.606973 6.468847 41 H 5.634104 5.711053 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944154 6.408335 5.626684 43 H 4.947907 5.465537 7.199477 5.797001 3.498508 44 H 6.490802 4.462114 5.036969 7.289718 6.982592 45 H 6.362565 6.831477 8.593240 6.950166 4.863821 46 H 4.571832 5.323511 6.260935 4.575064 3.717457 47 H 8.306025 8.709658 10.421907 8.682941 6.876284 48 H 7.049859 7.605261 8.620252 6.948034 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648435 6.826400 0.000000 19 C 1.385349 2.783694 8.007510 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782937 4.308992 6.828971 4.544748 4.997711 22 C 6.662966 7.301160 1.373800 8.015929 8.567425 23 C 2.368726 2.386241 8.655713 1.387115 1.386282 24 C 7.926104 7.810361 1.470278 9.276796 9.178479 25 C 4.912885 4.341657 7.251656 5.585758 5.076144 26 C 9.126869 9.157741 2.511187 10.493893 10.524532 27 C 8.144094 7.609782 2.482893 9.442462 8.977608 28 C 10.326904 10.156535 3.780587 11.685775 11.535627 29 C 9.465691 8.779328 3.762906 10.747278 10.136983 30 C 10.484837 9.992755 4.273869 11.806897 11.365614 31 C 11.831705 11.212108 5.702387 13.139225 12.575097 32 H 2.737898 3.859542 4.307549 3.970045 4.827126 33 H 4.140080 4.492506 3.633503 5.471903 5.749082 34 H 2.893319 4.121860 4.800230 4.169339 5.116344 35 H 4.550029 3.846063 4.098696 5.568041 4.993861 36 H 3.346542 3.010267 5.347815 4.128549 3.849188 37 H 4.527172 4.637218 4.296703 5.489205 5.580191 38 H 4.022759 2.899190 4.939517 5.077405 4.219932 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657847 1.083444 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716401 4.803319 7.103955 4.406809 5.371754 43 H 7.581779 8.340970 2.220628 8.923810 9.593780 44 H 5.799101 4.891738 7.954047 6.368648 5.532806 45 H 9.238823 9.539206 2.745819 10.610367 10.881981 46 H 7.395845 6.665346 2.671190 8.646732 8.018280 47 H 11.250415 11.179514 4.655670 12.619095 12.558329 48 H 9.814845 8.872265 4.630204 11.040436 10.194935 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078422 8.855041 0.000000 24 C 7.825981 2.538496 9.812597 0.000000 25 C 2.091106 7.662527 5.632859 7.949287 0.000000 26 C 8.828447 3.025233 11.105845 1.403814 9.022563 27 C 8.041495 3.778205 9.785969 1.403238 7.817282 28 C 9.876128 4.409238 12.213819 2.425990 9.857294 29 C 9.176557 4.960038 11.021575 2.426899 8.762225 30 C 10.039273 5.218966 12.181353 2.803782 9.743086 31 C 11.268868 6.623843 13.453279 4.232318 10.823845 32 H 4.950252 4.211136 4.844954 5.688422 6.038124 33 H 3.197898 3.824639 6.131946 4.666646 3.871361 34 H 2.646680 4.615637 5.107841 6.067923 4.137771 35 H 6.411163 4.871908 5.726670 4.901806 6.528285 36 H 6.153650 5.781685 4.315399 6.398611 6.582580 37 H 7.009778 4.634385 5.932518 5.354984 7.593356 38 H 3.677002 5.670906 5.123913 5.636881 3.138649 39 H 4.687390 7.285913 3.372849 7.435451 4.275816 40 H 5.059325 8.515696 2.162760 9.990755 6.337130 41 H 5.779093 9.440021 2.145572 9.850988 5.538665 42 H 1.081144 6.945257 5.176483 8.215585 3.150730 43 H 7.614849 1.080596 9.826470 2.948716 8.471020 44 H 3.136871 8.480033 6.223240 8.510735 1.081498 45 H 8.942442 2.727347 11.341573 2.165877 9.362391 46 H 7.479761 4.044895 8.891431 2.147419 7.155831 47 H 10.703509 5.067725 13.198265 3.408811 10.743241 48 H 9.534879 5.902240 11.182531 3.410022 8.901675 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789015 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521073 8.394646 33 H 5.707917 5.028233 6.822351 6.262734 7.067287 34 H 7.066015 6.564235 8.294462 7.870124 8.655740 35 H 6.256876 4.668181 7.194345 5.858292 7.028504 36 H 7.707892 6.349625 8.765005 7.592281 8.719516 37 H 6.543144 5.512504 7.634138 6.767607 7.736792 38 H 6.934154 5.335411 7.797976 6.410912 7.574379 39 H 8.812275 7.056605 9.703360 8.133845 9.406219 40 H 11.149392 10.263981 12.389971 11.596237 12.600445 41 H 11.223381 9.518514 12.161480 10.600343 11.882886 42 H 9.150950 8.588316 10.278322 9.779035 10.570050 43 H 2.916675 4.325234 4.253692 5.325342 5.300322 44 H 9.581307 8.231285 10.303979 9.055984 10.066654 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387441 3.251307 0.000000 34 H 10.019240 2.606013 1.778809 0.000000 35 H 8.269354 3.059450 4.267534 4.749928 0.000000 36 H 9.998166 2.496627 4.717012 4.526614 1.776006 37 H 9.044203 2.473663 4.855102 4.877537 1.774105 38 H 8.744708 4.034321 2.601603 3.461029 3.493567 39 H 10.556949 4.320244 4.530261 4.581016 3.546733 40 H 13.959441 4.494251 6.149639 4.650773 6.436864 41 H 13.029524 5.807199 6.601974 6.115737 5.556081 42 H 11.845407 4.914981 3.579815 2.546502 6.846855 43 H 6.634572 5.142897 4.666875 5.398422 5.927465 44 H 11.051009 6.969049 4.766481 5.190001 7.122774 45 H 4.580784 6.844817 5.863198 7.048906 6.739082 46 H 4.596371 5.574227 4.594881 6.094820 3.779763 47 H 2.676302 8.956376 7.684101 9.112684 8.223815 48 H 2.676193 8.049183 6.786153 8.418393 6.057759 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990863 4.822593 0.000000 39 H 3.172993 4.713252 2.411312 0.000000 40 H 4.929348 6.131455 6.056196 4.951083 0.000000 41 H 4.522241 6.289249 4.767694 2.498410 4.300650 42 H 6.420087 7.187055 4.508347 5.357651 4.703181 43 H 6.815517 5.592628 6.667348 8.347190 9.355414 44 H 7.266683 8.339093 3.662638 4.659947 7.155294 45 H 8.033921 6.786098 7.429932 9.305735 11.177208 46 H 5.498540 4.863300 4.476231 6.057070 9.519886 47 H 9.759711 8.564813 8.809411 10.753059 13.285383 48 H 7.824583 7.156835 6.529963 8.121764 11.946749 41 42 43 44 45 41 H 0.000000 42 H 6.242914 0.000000 43 H 10.485548 7.610401 0.000000 44 H 5.806061 4.167960 9.290796 0.000000 45 H 11.653443 9.142904 2.248912 10.002750 0.000000 46 H 8.511161 8.086704 4.799163 7.546784 4.298550 47 H 13.206610 11.058717 4.699856 11.195332 2.451375 48 H 10.553478 10.223672 6.348142 9.081135 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741618 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804749341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1589 1008. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2819 2620. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000477 -0.000003053 -0.000002024 2 9 0.000000274 -0.000002318 -0.000000693 3 9 -0.000000191 0.000001467 -0.000000268 4 8 -0.000000221 0.000001459 0.000000629 5 7 -0.000000111 -0.000000779 0.000002964 6 7 -0.000000036 -0.000000378 -0.000001294 7 7 -0.000000203 0.000000379 0.000003721 8 7 -0.000000141 -0.000001204 0.000005331 9 7 -0.000000342 0.000002344 0.000000048 10 6 -0.000000027 0.000000058 0.000000121 11 6 0.000000146 -0.000000409 -0.000001747 12 6 0.000000141 -0.000001405 0.000001260 13 6 -0.000000020 0.000000430 0.000000003 14 6 -0.000000047 0.000001166 -0.000002845 15 6 0.000000184 -0.000001029 -0.000001851 16 6 0.000000183 -0.000000720 -0.000000555 17 6 -0.000000239 0.000002028 0.000000346 18 6 0.000000238 -0.000001045 -0.000001402 19 6 -0.000000088 -0.000000461 -0.000000634 20 6 -0.000000260 0.000002380 0.000000240 21 6 0.000000117 -0.000001933 0.000003849 22 6 0.000000436 -0.000002946 -0.000001845 23 6 -0.000000067 0.000001094 -0.000000038 24 6 0.000000037 -0.000000445 -0.000001141 25 6 0.000000018 0.000000213 0.000005072 26 6 0.000000182 -0.000001370 -0.000001283 27 6 -0.000000094 0.000001163 -0.000000633 28 6 0.000000096 -0.000000593 -0.000001094 29 6 -0.000000119 0.000001915 -0.000000396 30 6 -0.000000101 0.000001009 -0.000000482 31 6 -0.000000149 0.000001811 -0.000000277 32 1 0.000000244 -0.000001382 -0.000002115 33 1 0.000000140 -0.000001502 0.000001439 34 1 0.000000262 -0.000002476 0.000000867 35 1 -0.000000175 0.000002058 -0.000002431 36 1 -0.000000097 0.000001576 -0.000002931 37 1 0.000000068 0.000000702 -0.000004118 38 1 -0.000000243 0.000001563 0.000001790 39 1 -0.000000370 0.000002981 0.000000635 40 1 0.000000224 -0.000001419 -0.000000849 41 1 -0.000000432 0.000003604 0.000000524 42 1 0.000000229 -0.000003009 0.000003427 43 1 0.000000496 -0.000003856 -0.000002009 44 1 -0.000000365 0.000001230 0.000006076 45 1 0.000000367 -0.000002663 -0.000001554 46 1 -0.000000236 0.000001903 -0.000000690 47 1 0.000000181 -0.000001364 -0.000001045 48 1 -0.000000369 0.000003224 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001644 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 0.000000045 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 22 23 24 25 26 27 28 81 DE= 8.64D-12 DEPred=-2.09D-11 R=-4.14D-01 Trust test=-4.14D-01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00034 0.00226 0.00333 0.00345 0.00476 Eigenvalues --- 0.00533 0.00985 0.01211 0.01426 0.01495 Eigenvalues --- 0.01794 0.01824 0.01987 0.02045 0.02062 Eigenvalues --- 0.02127 0.02149 0.02159 0.02169 0.02176 Eigenvalues --- 0.02187 0.02201 0.02203 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02277 0.02305 0.02469 Eigenvalues --- 0.02506 0.02851 0.02959 0.03889 0.04759 Eigenvalues --- 0.04881 0.05021 0.05139 0.05565 0.05618 Eigenvalues --- 0.05678 0.05813 0.05951 0.06157 0.06789 Eigenvalues --- 0.07076 0.08080 0.08914 0.09287 0.12338 Eigenvalues --- 0.13660 0.14358 0.15202 0.15857 0.15928 Eigenvalues --- 0.15996 0.16005 0.16006 0.16009 0.16013 Eigenvalues --- 0.16053 0.16092 0.16282 0.16348 0.17176 Eigenvalues --- 0.17867 0.18713 0.20126 0.20488 0.21894 Eigenvalues --- 0.22535 0.22720 0.23101 0.23656 0.23924 Eigenvalues --- 0.24092 0.24274 0.24821 0.24950 0.24990 Eigenvalues --- 0.25048 0.25847 0.25938 0.26338 0.26828 Eigenvalues --- 0.27599 0.28508 0.28980 0.29795 0.30595 Eigenvalues --- 0.31714 0.32794 0.33655 0.34399 0.34446 Eigenvalues --- 0.34504 0.34538 0.34691 0.34837 0.35112 Eigenvalues --- 0.35370 0.35403 0.35469 0.35488 0.35511 Eigenvalues --- 0.35592 0.35713 0.35839 0.35921 0.36338 Eigenvalues --- 0.37338 0.41151 0.41963 0.42107 0.42401 Eigenvalues --- 0.42736 0.43216 0.44249 0.45496 0.45737 Eigenvalues --- 0.46442 0.46733 0.47280 0.47535 0.47650 Eigenvalues --- 0.47805 0.48613 0.49883 0.50924 0.51934 Eigenvalues --- 0.53038 0.53956 0.55383 0.56563 0.61003 Eigenvalues --- 0.62019 0.65158 1.25671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.13690509D-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: 0.32539 0.67461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.641673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712724 2.562053 2 9 0 -3.569344 -1.145714 1.730539 3 9 0 -7.009920 -1.112717 -1.440168 4 8 0 -0.873817 0.292691 -1.257333 5 7 0 -2.132555 2.040586 0.733027 6 7 0 1.550753 -1.017045 0.228919 7 7 0 -1.825369 2.744012 -0.379301 8 7 0 -3.487086 3.761021 0.754728 9 7 0 8.663328 0.924547 -1.671488 10 6 0 -1.561681 -0.208905 -0.138297 11 6 0 -0.886404 -1.561306 0.255633 12 6 0 -1.439518 0.801498 1.027113 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805046 -2.512137 -0.941755 15 6 0 0.478817 -1.382254 0.865496 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519364 -0.240501 -1.770140 18 6 0 2.652607 -0.967576 1.054374 19 6 0 -5.304028 -1.136677 0.169137 20 6 0 -4.850820 -0.454919 -2.114217 21 6 0 -3.124125 2.658671 1.393077 22 6 0 2.404560 -1.314504 2.360299 23 6 0 -5.722122 -0.899993 -1.132118 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667978 3.763306 -0.322859 26 6 0 5.112976 -0.515793 1.274681 27 6 0 4.036584 -0.219768 -0.866601 28 6 0 6.325371 -0.133880 0.724838 29 6 0 5.244018 0.163743 -1.428399 30 6 0 6.398415 0.209058 -0.633943 31 6 0 7.646701 0.603392 -1.205780 32 1 0 -1.526326 -2.011772 1.020291 33 1 0 -0.381742 1.026956 1.184768 34 1 0 -1.860918 0.400208 1.948566 35 1 0 -0.152377 -2.098501 -1.711921 36 1 0 -1.796672 -2.676625 -1.370949 37 1 0 -0.403206 -3.478139 -0.625122 38 1 0 -1.073604 1.247773 -1.313411 39 1 0 -2.815783 0.099182 -2.521704 40 1 0 -5.988854 -1.485962 0.932592 41 1 0 -5.210555 -0.283223 -3.122438 42 1 0 -3.537368 2.281082 2.318026 43 1 0 3.087668 -1.359734 3.196364 44 1 0 -2.682486 4.530209 -1.085281 45 1 0 5.078441 -0.778184 2.326764 46 1 0 3.139422 -0.256340 -1.473949 47 1 0 7.217694 -0.099657 1.340642 48 1 0 5.299216 0.428893 -2.478914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610015 4.273436 6.297647 0.000000 5 N 5.074697 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722392 3.130957 4.813521 7 N 5.929266 4.756348 6.548234 2.772250 1.351461 8 N 7.155208 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864603 15.806791 9.567021 11.116578 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671446 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080393 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139853 5.872823 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141734 5.201621 6.621356 25 C 7.071417 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717069 12.437497 6.550300 7.702349 27 C 4.977345 8.090282 11.097368 4.952507 6.762121 28 C 6.077176 9.997031 13.545307 7.479256 8.732976 29 C 6.294782 9.453514 12.320247 6.121585 7.912530 30 C 6.766916 10.333557 13.497426 7.299381 8.831792 31 C 8.191442 11.725230 14.758608 8.526337 10.072654 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269223 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943076 6.933363 2.538685 5.199126 36 H 4.784627 3.886551 5.443212 3.111495 5.176061 37 H 3.822167 4.584078 7.064573 3.852313 5.940668 38 H 5.207312 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865795 3.476937 6.140074 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185409 6.699323 44 H 8.004500 6.397770 7.120059 4.610580 3.131596 45 H 4.432605 8.676102 12.666103 7.030071 7.904677 46 H 4.910274 7.487808 10.185463 4.056407 6.159574 47 H 6.775011 10.844651 14.532178 8.507406 9.611295 48 H 7.118726 9.942345 12.448710 6.294215 8.255019 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613806 10.723477 12.710809 0.000000 10 C 3.236539 2.974447 4.501665 10.401259 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589698 2.429041 3.609086 10.457776 1.547261 13 C 4.676623 3.424646 4.417045 11.843395 1.535092 14 C 3.025816 5.383727 7.030213 10.099178 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525704 4.317970 4.703920 12.941583 2.577641 17 C 5.505028 3.702887 4.731614 12.238670 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856086 5.240382 5.256581 14.238103 3.867873 20 C 6.840059 4.732489 5.278709 13.591583 3.844895 21 C 6.059755 2.198949 1.324540 12.302145 3.606845 22 C 2.315221 6.470646 7.940422 7.774370 4.816264 23 C 7.400056 5.387967 5.502783 14.510721 4.332961 24 C 2.454967 6.712605 8.607656 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759075 4.127519 26 C 3.746239 7.842360 9.618864 4.833165 6.829475 27 C 2.831109 6.586649 8.664929 4.833638 5.645451 28 C 4.880870 8.714123 10.557246 3.511223 7.934496 29 C 4.216774 7.598331 9.692194 3.511351 6.936914 30 C 5.074218 8.609382 10.595658 2.591960 7.986456 31 C 6.468753 9.746047 11.737778 1.163423 9.305571 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970878 2.734713 4.159713 9.485882 2.161044 34 H 4.074959 3.303581 3.919787 11.141789 2.194438 35 H 2.799474 5.293837 7.179041 9.319715 2.834256 36 H 4.064361 5.510671 6.987079 11.066632 2.768446 37 H 3.256428 6.387342 7.988725 10.133141 3.502421 38 H 3.794131 1.917405 4.051976 9.748873 1.934172 39 H 5.280012 3.544846 4.959306 11.540107 2.710778 40 H 7.586877 6.078516 5.815609 15.075749 4.730490 41 H 7.581911 5.305510 5.861627 14.001735 4.714329 42 H 6.413343 3.228129 2.153288 12.907880 4.017075 43 H 3.359356 7.332397 8.683957 7.746089 5.836165 44 H 7.100666 2.103225 2.150503 11.919393 4.961067 45 H 4.111276 8.209217 9.820587 5.633535 7.105760 46 H 2.449960 5.903348 8.063299 5.652172 4.887391 47 H 5.847372 9.634399 11.394755 3.494536 8.903742 48 H 4.845005 7.779965 9.937737 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221034 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585577 7.055355 5.333666 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688178 8.337500 6.627289 4.732189 27 C 5.224457 5.883607 7.089641 5.357424 4.124227 28 C 7.366641 7.826864 9.445987 7.699122 5.980001 29 C 6.587400 7.148841 8.359964 6.632371 5.509919 30 C 7.549445 8.033883 9.461546 7.706458 6.310486 31 C 8.923874 9.358656 10.762277 9.011563 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944149 6.408331 5.626687 43 H 4.947907 5.465528 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831419 8.593215 6.950196 4.863820 46 H 4.571834 5.323629 6.260983 4.575006 3.717460 47 H 8.306026 8.709633 10.421895 8.682958 6.876284 48 H 7.049860 7.605366 8.620296 6.947987 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828983 4.544742 4.997704 22 C 6.662967 7.301156 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810364 1.470278 9.276802 9.178481 25 C 4.912884 4.341653 7.251664 5.585755 5.076139 26 C 9.126864 9.157729 2.511187 10.493889 10.524523 27 C 8.144121 7.609807 2.482893 9.442485 8.977628 28 C 10.326904 10.156529 3.780587 11.685775 11.535621 29 C 9.465720 8.779355 3.762906 10.747302 10.137005 30 C 10.484852 9.992766 4.273870 11.806910 11.365622 31 C 11.831722 11.212121 5.702387 13.139240 12.575108 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800241 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347814 4.128541 3.849188 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406801 5.371744 43 H 7.581780 8.340966 2.220628 8.923812 9.593777 44 H 5.799100 4.891735 7.954054 6.368646 5.532801 45 H 9.238803 9.539181 2.745818 10.610351 10.881960 46 H 7.395888 6.665389 2.671192 8.646767 8.018314 47 H 11.250407 11.179500 4.655670 12.619088 12.558316 48 H 9.814885 8.872305 4.630204 11.040470 10.194967 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826010 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949313 0.000000 26 C 8.828424 3.025231 11.105838 1.403814 9.022531 27 C 8.041599 3.778206 9.785988 1.403238 7.817396 28 C 9.876125 4.409236 12.213816 2.425990 9.857284 29 C 9.176667 4.960038 11.021595 2.426899 8.762349 30 C 10.039331 5.218966 12.181362 2.803782 9.743148 31 C 11.268936 6.623843 13.453291 4.232318 10.823919 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666672 3.871360 34 H 2.646680 4.615632 5.107841 6.067945 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528287 36 H 6.153646 5.781690 4.315394 6.398607 6.582581 37 H 7.009776 4.634394 5.932517 5.354970 7.593357 38 H 3.677002 5.670893 5.123913 5.636892 3.138651 39 H 4.687384 7.285907 3.372849 7.435452 4.275812 40 H 5.059319 8.515700 2.162760 9.990763 6.337128 41 H 5.779084 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945252 5.176474 8.215615 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471005 44 H 3.136871 8.480019 6.223237 8.510761 1.081498 45 H 8.942361 2.727344 11.341555 2.165877 9.362299 46 H 7.479916 4.044897 8.891463 2.147419 7.156009 47 H 10.703473 5.067723 13.198255 3.408812 10.743195 48 H 9.535035 5.902241 11.182562 3.410022 8.901857 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707896 5.028323 6.822348 6.262823 7.067332 34 H 7.066001 6.564303 8.294461 7.870193 8.655777 35 H 6.256892 4.668147 7.194355 5.858260 7.028494 36 H 7.707904 6.349598 8.765013 7.592253 8.719506 37 H 6.543165 5.512443 7.634147 6.767548 7.736765 38 H 6.934130 5.335479 7.797965 6.410983 7.574409 39 H 8.812261 7.056630 9.703352 8.133872 9.406229 40 H 11.149389 10.264003 12.389973 11.596259 12.600458 41 H 11.223370 9.518530 12.161473 10.600361 11.882892 42 H 9.150930 8.588413 10.278322 9.779139 10.570108 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581272 8.231403 10.303967 9.056115 10.066718 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387492 3.251306 0.000000 34 H 10.019282 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267539 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526612 1.776005 37 H 9.044172 2.473664 4.855104 4.877538 1.774104 38 H 8.744744 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320249 4.530260 4.581015 3.546730 40 H 13.959456 4.494255 6.149639 4.650774 6.436856 41 H 13.029532 5.807205 6.601972 6.115737 5.556074 42 H 11.845474 4.914977 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666863 5.398416 5.927472 44 H 11.051087 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863129 7.048854 6.739115 46 H 4.596370 5.574224 4.595021 6.094922 3.779699 47 H 2.676302 8.956377 7.684073 9.112663 8.223835 48 H 2.676193 8.049180 6.786274 8.418487 6.057711 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420079 7.187051 4.508347 5.357644 4.703173 43 H 6.815521 5.592638 6.667334 8.347183 9.355418 44 H 7.266686 8.339095 3.662640 4.659944 7.155292 45 H 8.033949 6.786151 7.429874 9.305707 11.177195 46 H 5.498492 4.863199 4.476351 6.057115 9.519918 47 H 9.759728 8.564840 8.809381 10.753042 13.285378 48 H 7.824541 7.156749 6.530069 8.121806 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610395 0.000000 44 H 5.806055 4.167960 9.290780 0.000000 45 H 11.653422 9.142830 2.248907 10.002653 0.000000 46 H 8.511190 8.086848 4.799165 7.546968 4.298550 47 H 13.206596 11.058687 4.699852 11.195281 2.451375 48 H 10.553508 10.223817 6.348142 9.081331 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797297652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2097 130. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2243 2054. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000469 -0.000003136 -0.000002109 2 9 0.000000302 -0.000002308 -0.000000758 3 9 -0.000000150 0.000001460 -0.000000249 4 8 -0.000000190 0.000001490 0.000000607 5 7 -0.000000020 -0.000001001 0.000002948 6 7 0.000000048 -0.000000249 -0.000001343 7 7 -0.000000150 0.000000366 0.000003718 8 7 -0.000000059 -0.000001137 0.000005283 9 7 -0.000000323 0.000002380 0.000000033 10 6 -0.000000017 0.000000093 0.000000070 11 6 0.000000101 -0.000000397 -0.000001681 12 6 0.000000123 -0.000001363 0.000001297 13 6 -0.000000042 0.000000436 0.000000007 14 6 -0.000000039 0.000001101 -0.000002859 15 6 0.000000141 -0.000001060 -0.000001685 16 6 0.000000093 -0.000000747 -0.000000478 17 6 -0.000000246 0.000002006 0.000000323 18 6 0.000000185 -0.000001221 -0.000001411 19 6 0.000000066 -0.000000451 -0.000000528 20 6 -0.000000281 0.000002375 0.000000254 21 6 0.000000085 -0.000001840 0.000003832 22 6 0.000000408 -0.000002833 -0.000001822 23 6 -0.000000134 0.000001127 -0.000000164 24 6 0.000000108 -0.000000465 -0.000001132 25 6 -0.000000185 0.000000263 0.000005126 26 6 0.000000213 -0.000001382 -0.000001257 27 6 -0.000000116 0.000001208 -0.000000725 28 6 0.000000099 -0.000000678 -0.000000923 29 6 -0.000000227 0.000001962 -0.000000458 30 6 -0.000000155 0.000001002 -0.000000520 31 6 -0.000000072 0.000001810 -0.000000288 32 1 0.000000232 -0.000001344 -0.000002140 33 1 0.000000132 -0.000001501 0.000001434 34 1 0.000000258 -0.000002501 0.000000880 35 1 -0.000000158 0.000002076 -0.000002445 36 1 -0.000000085 0.000001587 -0.000002922 37 1 0.000000053 0.000000725 -0.000004107 38 1 -0.000000246 0.000001544 0.000001809 39 1 -0.000000366 0.000002962 0.000000641 40 1 0.000000196 -0.000001418 -0.000000858 41 1 -0.000000436 0.000003601 0.000000515 42 1 0.000000242 -0.000003018 0.000003415 43 1 0.000000502 -0.000003834 -0.000002016 44 1 -0.000000344 0.000001200 0.000006077 45 1 0.000000365 -0.000002686 -0.000001572 46 1 -0.000000213 0.000001922 -0.000000660 47 1 0.000000200 -0.000001377 -0.000001049 48 1 -0.000000363 0.000003249 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000012 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 22 23 24 25 26 27 28 82 DE= -4.14D-11 DEPred=-4.64D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00055 0.00230 0.00292 0.00334 0.00477 Eigenvalues --- 0.00525 0.00985 0.01201 0.01425 0.01491 Eigenvalues --- 0.01790 0.01812 0.01985 0.02044 0.02062 Eigenvalues --- 0.02127 0.02150 0.02159 0.02169 0.02176 Eigenvalues --- 0.02187 0.02202 0.02203 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02277 0.02306 0.02467 Eigenvalues --- 0.02506 0.02819 0.02945 0.03890 0.04595 Eigenvalues --- 0.04760 0.04903 0.05130 0.05556 0.05598 Eigenvalues --- 0.05679 0.05808 0.05951 0.06169 0.06792 Eigenvalues --- 0.06903 0.08067 0.08910 0.09289 0.12353 Eigenvalues --- 0.13560 0.13898 0.15092 0.15838 0.15927 Eigenvalues --- 0.15996 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16053 0.16090 0.16281 0.16320 0.17154 Eigenvalues --- 0.17846 0.18685 0.19816 0.20325 0.21895 Eigenvalues --- 0.22509 0.22723 0.23120 0.23672 0.23921 Eigenvalues --- 0.24026 0.24269 0.24820 0.24906 0.24988 Eigenvalues --- 0.25045 0.25845 0.25930 0.26351 0.26706 Eigenvalues --- 0.27596 0.28509 0.28933 0.29659 0.30602 Eigenvalues --- 0.31704 0.32782 0.33657 0.34405 0.34448 Eigenvalues --- 0.34505 0.34538 0.34673 0.34830 0.35116 Eigenvalues --- 0.35371 0.35402 0.35466 0.35488 0.35510 Eigenvalues --- 0.35592 0.35701 0.35824 0.35920 0.36344 Eigenvalues --- 0.37352 0.41149 0.41902 0.42168 0.42404 Eigenvalues --- 0.42732 0.43224 0.44139 0.45443 0.45759 Eigenvalues --- 0.46438 0.46743 0.47253 0.47532 0.47648 Eigenvalues --- 0.47807 0.48582 0.49875 0.50846 0.51917 Eigenvalues --- 0.52999 0.53986 0.55378 0.56553 0.60989 Eigenvalues --- 0.62008 0.65247 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.14658610D-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: 0.82433 0.17567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 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0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 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2.11095 A73 2.07405 0.00000 -0.00000 0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A83 2.09620 0.00000 -0.00000 0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 -0.00000 -0.00000 0.00715 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14078 0.00000 -0.00000 0.00000 -0.00000 3.14078 D5 -2.80518 -0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 0.00000 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0.00000 0.00000 -3.07514 D43 1.12341 0.00000 -0.00000 0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 -0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 -0.00000 0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 -0.00000 0.00000 -0.00000 1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 -0.00000 0.00000 0.04685 D50 1.12328 0.00000 0.00000 -0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 -0.00000 0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 0.00000 -0.00000 -0.00000 -1.07262 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 0.00000 0.00000 -0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 -0.00000 0.00000 1.06204 D62 -1.02573 0.00000 0.00000 -0.00000 0.00000 -1.02573 D63 1.92646 0.00000 0.00000 -0.00000 0.00000 1.92646 D64 -1.24649 0.00000 0.00000 -0.00000 0.00000 -1.24649 D65 -2.17325 0.00000 0.00000 -0.00000 0.00000 -2.17325 D66 0.93699 0.00000 0.00000 -0.00000 0.00000 0.93699 D67 -0.11122 0.00000 0.00000 -0.00000 0.00000 -0.11121 D68 2.99902 0.00000 0.00000 -0.00000 0.00000 2.99902 D69 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 -0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 0.00000 0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 -0.00000 0.00000 -3.13846 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 0.00000 -0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00001 0.00000 0.00001 -3.12379 D90 0.01807 0.00000 0.00001 0.00000 0.00001 0.01809 D91 0.01639 0.00000 0.00001 0.00000 0.00001 0.01641 D92 -3.12492 0.00000 0.00001 0.00000 0.00001 -3.12490 D93 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-1.705941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712724 2.562055 2 9 0 -3.569345 -1.145710 1.730540 3 9 0 -7.009919 -1.112719 -1.440167 4 8 0 -0.873816 0.292687 -1.257334 5 7 0 -2.132554 2.040586 0.733023 6 7 0 1.550752 -1.017045 0.228922 7 7 0 -1.825367 2.744011 -0.379306 8 7 0 -3.487084 3.761022 0.754721 9 7 0 8.663324 0.924553 -1.671489 10 6 0 -1.561681 -0.208906 -0.138297 11 6 0 -0.886404 -1.561307 0.255636 12 6 0 -1.439518 0.801499 1.027111 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805047 -2.512140 -0.941750 15 6 0 0.478817 -1.382254 0.865499 16 6 0 -3.969024 -0.908905 0.460814 17 6 0 -3.519363 -0.240504 -1.770140 18 6 0 2.652607 -0.967577 1.054376 19 6 0 -5.304029 -1.136676 0.169138 20 6 0 -4.850820 -0.454923 -2.114218 21 6 0 -3.124123 2.658674 1.393072 22 6 0 2.404560 -1.314505 2.360301 23 6 0 -5.722122 -0.899994 -1.132118 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667976 3.763305 -0.322866 26 6 0 5.112979 -0.515809 1.274678 27 6 0 4.036579 -0.219750 -0.866596 28 6 0 6.325373 -0.133894 0.724834 29 6 0 5.244013 0.163762 -1.428394 30 6 0 6.398413 0.209061 -0.633943 31 6 0 7.646699 0.603397 -1.205780 32 1 0 -1.526326 -2.011770 1.020294 33 1 0 -0.381741 1.026956 1.184766 34 1 0 -1.860918 0.400211 1.948565 35 1 0 -0.152377 -2.098505 -1.711917 36 1 0 -1.796672 -2.676628 -1.370944 37 1 0 -0.403207 -3.478141 -0.625116 38 1 0 -1.073603 1.247769 -1.313413 39 1 0 -2.815781 0.099177 -2.521705 40 1 0 -5.988855 -1.485959 0.932593 41 1 0 -5.210554 -0.283229 -3.122438 42 1 0 -3.537367 2.281086 2.318021 43 1 0 3.087669 -1.359734 3.196366 44 1 0 -2.682483 4.530207 -1.085289 45 1 0 5.078448 -0.778215 2.326757 46 1 0 3.139414 -0.256311 -1.473940 47 1 0 7.217700 -0.099684 1.340635 48 1 0 5.299207 0.428926 -2.478906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074700 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813520 7 N 5.929268 4.756348 6.548234 2.772250 1.351461 8 N 7.155211 5.003500 6.401660 4.786113 2.189776 9 N 9.352502 12.864602 15.806788 9.567018 11.116573 10 C 3.860812 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671448 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916592 4.080394 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747031 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661279 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958098 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139854 5.872825 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141733 5.201620 6.621355 25 C 7.071420 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717072 12.437498 6.550303 7.702357 27 C 4.977345 8.090278 11.097365 4.952499 6.762108 28 C 6.077176 9.997033 13.545308 7.479257 8.732982 29 C 6.294781 9.453510 12.320244 6.121578 7.912517 30 C 6.766916 10.333556 13.497425 7.299378 8.831788 31 C 8.191442 11.725229 14.758606 8.526334 10.072649 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269226 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943076 6.933362 2.538685 5.199126 36 H 4.784626 3.886551 5.443211 3.111495 5.176061 37 H 3.822166 4.584079 7.064572 3.852313 5.940668 38 H 5.207313 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865798 3.476937 6.140074 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185410 6.699326 44 H 8.004503 6.397770 7.120060 4.610581 3.131596 45 H 4.432605 8.676108 12.666106 7.030077 7.904694 46 H 4.910274 7.487802 10.185458 4.056394 6.159551 47 H 6.775011 10.844655 14.532180 8.507410 9.611306 48 H 7.118726 9.942340 12.448704 6.294204 8.254999 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613806 10.723470 12.710801 0.000000 10 C 3.236538 2.974447 4.501665 10.401257 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589697 2.429041 3.609086 10.457772 1.547261 13 C 4.676622 3.424646 4.417045 11.843392 1.535092 14 C 3.025817 5.383727 7.030213 10.099179 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525704 4.317970 4.703920 12.941581 2.577641 17 C 5.505028 3.702887 4.731615 12.238667 2.548809 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856085 5.240383 5.256581 14.238101 3.867873 20 C 6.840059 4.732490 5.278710 13.591580 3.844895 21 C 6.059754 2.198949 1.324540 12.302139 3.606845 22 C 2.315221 6.470648 7.940424 7.774370 4.816265 23 C 7.400056 5.387968 5.502783 14.510719 4.332961 24 C 2.454967 6.712603 8.607655 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759067 4.127519 26 C 3.746239 7.842368 9.618874 4.833166 6.829478 27 C 2.831108 6.586634 8.664914 4.833638 5.645446 28 C 4.880870 8.714129 10.557253 3.511223 7.934497 29 C 4.216773 7.598316 9.692178 3.511351 6.936909 30 C 5.074218 8.609377 10.595653 2.591960 7.986454 31 C 6.468753 9.746041 11.737772 1.163423 9.305569 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970877 2.734713 4.159713 9.485878 2.161044 34 H 4.074958 3.303581 3.919787 11.141786 2.194438 35 H 2.799475 5.293837 7.179041 9.319716 2.834256 36 H 4.064362 5.510671 6.987079 11.066633 2.768446 37 H 3.256429 6.387342 7.988725 10.133144 3.502421 38 H 3.794130 1.917405 4.051976 9.748869 1.934172 39 H 5.280011 3.544847 4.959306 11.540103 2.710778 40 H 7.586877 6.078516 5.815609 15.075748 4.730490 41 H 7.581910 5.305511 5.861628 14.001732 4.714329 42 H 6.413342 3.228129 2.153288 12.907875 4.017075 43 H 3.359356 7.332399 8.683959 7.746090 5.836166 44 H 7.100665 2.103225 2.150503 11.919384 4.961067 45 H 4.111276 8.209234 9.820607 5.633535 7.105767 46 H 2.449960 5.903322 8.063273 5.652172 4.887380 47 H 5.847372 9.634410 11.394768 3.494536 8.903746 48 H 4.845005 7.779942 9.937712 3.494976 7.277160 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532587 24 C 4.943059 5.585576 7.055354 5.333666 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688184 8.337502 6.627286 4.732190 27 C 5.224457 5.883597 7.089636 5.357428 4.124226 28 C 7.366641 7.826868 9.445988 7.699120 5.980001 29 C 6.587400 7.148832 8.359959 6.632375 5.509919 30 C 7.549445 8.033880 9.461544 7.706459 6.310486 31 C 8.923874 9.358653 10.762274 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944149 6.408330 5.626687 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831432 8.593220 6.950190 4.863821 46 H 4.571834 5.323611 6.260975 4.575015 3.717459 47 H 8.306026 8.709641 10.421898 8.682954 6.876285 48 H 7.049860 7.605351 8.620289 6.947994 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828983 4.544742 4.997704 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341654 7.251665 5.585755 5.076140 26 C 9.126866 9.157731 2.511187 10.493891 10.524524 27 C 8.144117 7.609802 2.482893 9.442481 8.977624 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465716 8.779349 3.762906 10.747299 10.137000 30 C 10.484851 9.992764 4.273870 11.806908 11.365620 31 C 11.831721 11.212119 5.702387 13.139239 12.575105 32 H 2.737902 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800242 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406801 5.371745 43 H 7.581781 8.340967 2.220628 8.923814 9.593778 44 H 5.799100 4.891736 7.954054 6.368646 5.532802 45 H 9.238809 9.539185 2.745819 10.610355 10.881964 46 H 7.395881 6.665380 2.671192 8.646761 8.018307 47 H 11.250410 11.179502 4.655670 12.619090 12.558319 48 H 9.814879 8.872297 4.630204 11.040464 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826009 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632855 7.949312 0.000000 26 C 8.828432 3.025232 11.105840 1.403814 9.022540 27 C 8.041585 3.778205 9.785984 1.403238 7.817380 28 C 9.876131 4.409237 12.213817 2.425990 9.857290 29 C 9.176653 4.960038 11.021591 2.426899 8.762332 30 C 10.039327 5.218966 12.181361 2.803782 9.743142 31 C 11.268931 6.623843 13.453289 4.232318 10.823912 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666671 3.871360 34 H 2.646680 4.615634 5.107841 6.067944 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528287 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634392 5.932517 5.354971 7.593357 38 H 3.677002 5.670895 5.123913 5.636891 3.138651 39 H 4.687385 7.285907 3.372849 7.435451 4.275813 40 H 5.059319 8.515701 2.162760 9.990763 6.337128 41 H 5.779085 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945254 5.176474 8.215614 3.150730 43 H 7.614842 1.080596 9.826472 2.948716 8.471007 44 H 3.136871 8.480021 6.223237 8.510760 1.081498 45 H 8.942380 2.727345 11.341559 2.165877 9.362318 46 H 7.479893 4.044897 8.891456 2.147419 7.155981 47 H 10.703485 5.067723 13.198257 3.408812 10.743208 48 H 9.535013 5.902241 11.182556 3.410022 8.901831 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707903 5.028312 6.822353 6.262812 7.067329 34 H 7.066007 6.564294 8.294465 7.870184 8.655774 35 H 6.256888 4.668152 7.194352 5.858265 7.028495 36 H 7.707901 6.349602 8.765011 7.592257 8.719507 37 H 6.543159 5.512452 7.634143 6.767555 7.736767 38 H 6.934135 5.335469 7.797968 6.410972 7.574406 39 H 8.812263 7.056624 9.703353 8.133866 9.406226 40 H 11.149391 10.264000 12.389974 11.596256 12.600457 41 H 11.223371 9.518526 12.161473 10.600357 11.882890 42 H 9.150938 8.588401 10.278328 9.779126 10.570104 43 H 2.916672 4.325234 4.253690 5.325342 5.300322 44 H 9.581282 8.231387 10.303974 9.056098 10.066712 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387488 3.251305 0.000000 34 H 10.019279 2.606011 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526611 1.776005 37 H 9.044175 2.473664 4.855104 4.877537 1.774104 38 H 8.744740 4.034321 2.601602 3.461029 3.493568 39 H 10.556959 4.320249 4.530260 4.581015 3.546729 40 H 13.959454 4.494255 6.149639 4.650774 6.436856 41 H 13.029530 5.807205 6.601972 6.115737 5.556074 42 H 11.845469 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666865 5.398418 5.927472 44 H 11.051080 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863144 7.048867 6.739109 46 H 4.596370 5.574224 4.595000 6.094906 3.779709 47 H 2.676302 8.956377 7.684082 9.112671 8.223831 48 H 2.676193 8.049180 6.786258 8.418474 6.057718 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767692 2.498410 4.300651 42 H 6.420079 7.187051 4.508347 5.357645 4.703173 43 H 6.815521 5.592636 6.667336 8.347184 9.355419 44 H 7.266687 8.339095 3.662640 4.659945 7.155292 45 H 8.033944 6.786140 7.429885 9.305711 11.177200 46 H 5.498499 4.863215 4.476331 6.057106 9.519912 47 H 9.759724 8.564833 8.809388 10.753044 13.285381 48 H 7.824547 7.156761 6.530052 8.121798 11.946775 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610398 0.000000 44 H 5.806057 4.167960 9.290782 0.000000 45 H 11.653425 9.142848 2.248908 10.002673 0.000000 46 H 8.511183 8.086826 4.799165 7.546940 4.298550 47 H 13.206597 11.058698 4.699853 11.195295 2.451375 48 H 10.553501 10.223797 6.348142 9.081302 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797627434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3416 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000380 -0.000003185 -0.000001996 2 9 0.000000305 -0.000002307 -0.000000758 3 9 -0.000000175 0.000001455 -0.000000254 4 8 -0.000000182 0.000001500 0.000000610 5 7 -0.000000028 -0.000000983 0.000002964 6 7 0.000000166 -0.000000232 -0.000001253 7 7 -0.000000178 0.000000342 0.000003792 8 7 -0.000000087 -0.000001086 0.000005299 9 7 -0.000000296 0.000002383 0.000000023 10 6 -0.000000057 0.000000078 0.000000082 11 6 0.000000046 -0.000000368 -0.000001680 12 6 0.000000105 -0.000001334 0.000001309 13 6 -0.000000065 0.000000425 -0.000000009 14 6 -0.000000030 0.000001100 -0.000002857 15 6 0.000000297 -0.000001047 -0.000001747 16 6 0.000000105 -0.000000739 -0.000000519 17 6 -0.000000214 0.000002003 0.000000374 18 6 0.000000086 -0.000001210 -0.000001619 19 6 0.000000088 -0.000000456 -0.000000502 20 6 -0.000000283 0.000002382 0.000000241 21 6 0.000000156 -0.000001946 0.000003824 22 6 0.000000439 -0.000002803 -0.000001894 23 6 -0.000000123 0.000001132 -0.000000162 24 6 0.000000085 -0.000000475 -0.000001132 25 6 -0.000000162 0.000000278 0.000005050 26 6 0.000000120 -0.000001386 -0.000001277 27 6 -0.000000142 0.000001180 -0.000000652 28 6 0.000000107 -0.000000679 -0.000000829 29 6 -0.000000328 0.000001932 -0.000000499 30 6 -0.000000156 0.000000998 -0.000000523 31 6 -0.000000031 0.000001830 -0.000000313 32 1 0.000000228 -0.000001344 -0.000002139 33 1 0.000000126 -0.000001502 0.000001436 34 1 0.000000269 -0.000002501 0.000000876 35 1 -0.000000156 0.000002076 -0.000002446 36 1 -0.000000083 0.000001590 -0.000002918 37 1 0.000000054 0.000000728 -0.000004106 38 1 -0.000000232 0.000001537 0.000001800 39 1 -0.000000377 0.000002961 0.000000640 40 1 0.000000191 -0.000001422 -0.000000858 41 1 -0.000000440 0.000003605 0.000000507 42 1 0.000000240 -0.000003013 0.000003409 43 1 0.000000512 -0.000003834 -0.000001977 44 1 -0.000000349 0.000001211 0.000006072 45 1 0.000000374 -0.000002659 -0.000001569 46 1 -0.000000170 0.000001908 -0.000000645 47 1 0.000000217 -0.000001357 -0.000001037 48 1 -0.000000351 0.000003237 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001643 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 0.000000029 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 22 23 24 25 26 27 83 DE= 3.87D-11 DEPred=-1.71D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00059 0.00229 0.00325 0.00331 0.00472 Eigenvalues --- 0.00528 0.00989 0.01198 0.01426 0.01494 Eigenvalues --- 0.01794 0.01823 0.01987 0.02043 0.02062 Eigenvalues --- 0.02127 0.02149 0.02158 0.02169 0.02176 Eigenvalues --- 0.02188 0.02201 0.02204 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02278 0.02311 0.02469 Eigenvalues --- 0.02506 0.02817 0.02956 0.03877 0.04303 Eigenvalues --- 0.04763 0.04902 0.05133 0.05554 0.05595 Eigenvalues --- 0.05677 0.05796 0.05940 0.06181 0.06798 Eigenvalues --- 0.06871 0.08074 0.08908 0.09279 0.12332 Eigenvalues --- 0.13376 0.13803 0.15096 0.15822 0.15929 Eigenvalues --- 0.15996 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16053 0.16089 0.16279 0.16315 0.17130 Eigenvalues --- 0.17854 0.18718 0.19751 0.20305 0.21897 Eigenvalues --- 0.22505 0.22735 0.23128 0.23662 0.23919 Eigenvalues --- 0.24005 0.24270 0.24819 0.24920 0.24990 Eigenvalues --- 0.25045 0.25851 0.25941 0.26344 0.26731 Eigenvalues --- 0.27598 0.28501 0.28935 0.29650 0.30644 Eigenvalues --- 0.31695 0.32763 0.33620 0.34369 0.34446 Eigenvalues --- 0.34505 0.34535 0.34677 0.34824 0.35102 Eigenvalues --- 0.35371 0.35403 0.35467 0.35487 0.35511 Eigenvalues --- 0.35593 0.35713 0.35820 0.35920 0.36319 Eigenvalues --- 0.37331 0.41157 0.41821 0.42106 0.42411 Eigenvalues --- 0.42719 0.43174 0.44113 0.45440 0.45746 Eigenvalues --- 0.46440 0.46752 0.47288 0.47532 0.47650 Eigenvalues --- 0.47814 0.48579 0.49820 0.50923 0.51915 Eigenvalues --- 0.52996 0.53962 0.55393 0.56542 0.60926 Eigenvalues --- 0.61999 0.65116 1.25706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.31991561D-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: 0.27581 0.72419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 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0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 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D115 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.620745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712723 2.562054 2 9 0 -3.569344 -1.145713 1.730539 3 9 0 -7.009920 -1.112718 -1.440168 4 8 0 -0.873816 0.292690 -1.257333 5 7 0 -2.132555 2.040586 0.733026 6 7 0 1.550753 -1.017045 0.228920 7 7 0 -1.825369 2.744012 -0.379303 8 7 0 -3.487086 3.761021 0.754727 9 7 0 8.663327 0.924548 -1.671488 10 6 0 -1.561681 -0.208905 -0.138297 11 6 0 -0.886404 -1.561306 0.255634 12 6 0 -1.439518 0.801499 1.027112 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805046 -2.512138 -0.941754 15 6 0 0.478817 -1.382254 0.865497 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519363 -0.240502 -1.770140 18 6 0 2.652607 -0.967576 1.054375 19 6 0 -5.304028 -1.136677 0.169137 20 6 0 -4.850820 -0.454921 -2.114218 21 6 0 -3.124124 2.658672 1.393077 22 6 0 2.404560 -1.314504 2.360300 23 6 0 -5.722122 -0.899993 -1.132118 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667978 3.763306 -0.322860 26 6 0 5.112977 -0.515798 1.274680 27 6 0 4.036583 -0.219763 -0.866600 28 6 0 6.325372 -0.133884 0.724837 29 6 0 5.244017 0.163748 -1.428398 30 6 0 6.398414 0.209059 -0.633943 31 6 0 7.646701 0.603393 -1.205780 32 1 0 -1.526326 -2.011771 1.020292 33 1 0 -0.381741 1.026956 1.184767 34 1 0 -1.860918 0.400209 1.948566 35 1 0 -0.152377 -2.098502 -1.711920 36 1 0 -1.796672 -2.676625 -1.370948 37 1 0 -0.403206 -3.478139 -0.625120 38 1 0 -1.073604 1.247772 -1.313412 39 1 0 -2.815782 0.099181 -2.521704 40 1 0 -5.988854 -1.485961 0.932592 41 1 0 -5.210555 -0.283226 -3.122438 42 1 0 -3.537367 2.281083 2.318025 43 1 0 3.087668 -1.359734 3.196365 44 1 0 -2.682486 4.530209 -1.085283 45 1 0 5.078443 -0.778193 2.326762 46 1 0 3.139420 -0.256332 -1.473947 47 1 0 7.217696 -0.099664 1.340640 48 1 0 5.299214 0.428902 -2.478912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610015 4.273436 6.297647 0.000000 5 N 5.074698 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722392 3.130957 4.813521 7 N 5.929267 4.756347 6.548233 2.772250 1.351461 8 N 7.155209 5.003500 6.401660 4.786113 2.189776 9 N 9.352502 12.864603 15.806790 9.567020 11.116578 10 C 3.860811 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671447 2.970286 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661279 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111470 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139853 5.872824 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141734 5.201621 6.621356 25 C 7.071418 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717070 12.437497 6.550301 7.702352 27 C 4.977345 8.090281 11.097368 4.952505 6.762118 28 C 6.077176 9.997031 13.545308 7.479256 8.732978 29 C 6.294782 9.453513 12.320246 6.121583 7.912527 30 C 6.766916 10.333557 13.497426 7.299380 8.831791 31 C 8.191442 11.725230 14.758608 8.526336 10.072653 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269224 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943076 6.933363 2.538686 5.199126 36 H 4.784626 3.886551 5.443211 3.111495 5.176061 37 H 3.822167 4.584078 7.064572 3.852313 5.940668 38 H 5.207312 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865795 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185409 6.699324 44 H 8.004501 6.397769 7.120059 4.610581 3.131596 45 H 4.432605 8.676104 12.666104 7.030073 7.904683 46 H 4.910274 7.487807 10.185462 4.056404 6.159568 47 H 6.775011 10.844652 14.532179 8.507407 9.611299 48 H 7.118726 9.942344 12.448708 6.294212 8.255014 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613807 10.723476 12.710807 0.000000 10 C 3.236539 2.974447 4.501665 10.401259 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589698 2.429041 3.609086 10.457775 1.547261 13 C 4.676623 3.424646 4.417046 11.843394 1.535092 14 C 3.025817 5.383727 7.030214 10.099179 2.554001 15 C 1.299097 4.887215 6.495685 8.873773 2.558902 16 C 5.525704 4.317969 4.703920 12.941583 2.577641 17 C 5.505028 3.702887 4.731615 12.238669 2.548810 18 C 1.377645 5.990291 7.755336 6.865801 4.445028 19 C 6.856086 5.240382 5.256581 14.238103 3.867873 20 C 6.840059 4.732489 5.278710 13.591583 3.844895 21 C 6.059755 2.198949 1.324540 12.302144 3.606845 22 C 2.315221 6.470647 7.940422 7.774370 4.816265 23 C 7.400056 5.387967 5.502784 14.510721 4.332961 24 C 2.454967 6.712605 8.607656 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759074 4.127519 26 C 3.746239 7.842363 9.618867 4.833166 6.829477 27 C 2.831109 6.586646 8.664925 4.833638 5.645450 28 C 4.880870 8.714126 10.557249 3.511224 7.934496 29 C 4.216773 7.598328 9.692191 3.511352 6.936913 30 C 5.074218 8.609381 10.595657 2.591960 7.986456 31 C 6.468753 9.746047 11.737777 1.163423 9.305571 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970878 2.734713 4.159713 9.485881 2.161044 34 H 4.074958 3.303581 3.919787 11.141789 2.194438 35 H 2.799475 5.293837 7.179042 9.319716 2.834256 36 H 4.064362 5.510671 6.987080 11.066633 2.768446 37 H 3.256428 6.387342 7.988725 10.133142 3.502421 38 H 3.794131 1.917406 4.051976 9.748873 1.934172 39 H 5.280011 3.544846 4.959307 11.540106 2.710778 40 H 7.586877 6.078515 5.815609 15.075749 4.730490 41 H 7.581911 5.305510 5.861628 14.001735 4.714329 42 H 6.413343 3.228129 2.153288 12.907879 4.017075 43 H 3.359356 7.332398 8.683957 7.746090 5.836165 44 H 7.100666 2.103225 2.150503 11.919392 4.961067 45 H 4.111276 8.209223 9.820593 5.633535 7.105762 46 H 2.449960 5.903342 8.063293 5.652172 4.887388 47 H 5.847372 9.634403 11.394759 3.494536 8.903744 48 H 4.845005 7.779960 9.937731 3.494976 7.277166 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585577 7.055355 5.333666 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688180 8.337500 6.627288 4.732190 27 C 5.224457 5.883605 7.089639 5.357425 4.124227 28 C 7.366641 7.826866 9.445988 7.699122 5.980001 29 C 6.587400 7.148839 8.359963 6.632372 5.509919 30 C 7.549445 8.033883 9.461546 7.706458 6.310486 31 C 8.923874 9.358655 10.762276 9.011563 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626687 43 H 4.947907 5.465528 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831423 8.593217 6.950195 4.863820 46 H 4.571834 5.323624 6.260981 4.575008 3.717460 47 H 8.306026 8.709635 10.421896 8.682957 6.876285 48 H 7.049860 7.605362 8.620294 6.947989 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828983 4.544743 4.997705 22 C 6.662967 7.301156 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251665 5.585755 5.076140 26 C 9.126865 9.157730 2.511187 10.493890 10.524523 27 C 8.144120 7.609806 2.482893 9.442484 8.977627 28 C 10.326904 10.156529 3.780587 11.685775 11.535621 29 C 9.465719 8.779353 3.762906 10.747302 10.137004 30 C 10.484852 9.992766 4.273870 11.806909 11.365622 31 C 11.831722 11.212121 5.702387 13.139240 12.575107 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800241 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803313 7.103969 4.406801 5.371746 43 H 7.581781 8.340966 2.220628 8.923813 9.593778 44 H 5.799100 4.891736 7.954055 6.368646 5.532802 45 H 9.238805 9.539182 2.745819 10.610352 10.881961 46 H 7.395886 6.665387 2.671192 8.646766 8.018312 47 H 11.250408 11.179501 4.655670 12.619089 12.558317 48 H 9.814884 8.872303 4.630204 11.040468 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826010 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949314 0.000000 26 C 8.828426 3.025231 11.105839 1.403814 9.022534 27 C 8.041595 3.778205 9.785987 1.403238 7.817393 28 C 9.876127 4.409236 12.213817 2.425990 9.857287 29 C 9.176663 4.960038 11.021594 2.426899 8.762345 30 C 10.039330 5.218966 12.181362 2.803782 9.743147 31 C 11.268935 6.623843 13.453291 4.232318 10.823918 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666672 3.871360 34 H 2.646680 4.615633 5.107841 6.067945 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528287 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634393 5.932517 5.354970 7.593358 38 H 3.677003 5.670894 5.123913 5.636892 3.138651 39 H 4.687385 7.285907 3.372849 7.435452 4.275813 40 H 5.059319 8.515700 2.162760 9.990763 6.337128 41 H 5.779086 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945252 5.176475 8.215615 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471006 44 H 3.136871 8.480020 6.223237 8.510762 1.081498 45 H 8.942366 2.727344 11.341556 2.165877 9.362305 46 H 7.479910 4.044897 8.891461 2.147419 7.156002 47 H 10.703477 5.067723 13.198256 3.408812 10.743199 48 H 9.535029 5.902241 11.182561 3.410022 8.901851 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707898 5.028320 6.822349 6.262820 7.067332 34 H 7.066003 6.564300 8.294462 7.870190 8.655776 35 H 6.256891 4.668148 7.194354 5.858262 7.028494 36 H 7.707903 6.349599 8.765012 7.592254 8.719506 37 H 6.543163 5.512445 7.634146 6.767550 7.736766 38 H 6.934132 5.335477 7.797966 6.410980 7.574409 39 H 8.812262 7.056629 9.703352 8.133871 9.406229 40 H 11.149390 10.264002 12.389973 11.596259 12.600458 41 H 11.223371 9.518529 12.161473 10.600360 11.882892 42 H 9.150932 8.588410 10.278323 9.779136 10.570106 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581276 8.231400 10.303970 9.056112 10.066718 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387491 3.251306 0.000000 34 H 10.019281 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267539 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526611 1.776005 37 H 9.044173 2.473664 4.855104 4.877537 1.774104 38 H 8.744743 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320249 4.530260 4.581015 3.546730 40 H 13.959456 4.494255 6.149639 4.650774 6.436856 41 H 13.029532 5.807205 6.601972 6.115737 5.556074 42 H 11.845473 4.914977 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666864 5.398417 5.927472 44 H 11.051087 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863133 7.048858 6.739113 46 H 4.596370 5.574224 4.595015 6.094917 3.779702 47 H 2.676302 8.956377 7.684076 9.112666 8.223834 48 H 2.676193 8.049180 6.786270 8.418483 6.057713 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420079 7.187051 4.508347 5.357646 4.703173 43 H 6.815521 5.592637 6.667335 8.347183 9.355419 44 H 7.266686 8.339095 3.662641 4.659945 7.155291 45 H 8.033948 6.786148 7.429878 9.305708 11.177196 46 H 5.498494 4.863203 4.476346 6.057113 9.519917 47 H 9.759727 8.564838 8.809383 10.753043 13.285379 48 H 7.824543 7.156752 6.530065 8.121804 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485545 7.610395 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653423 9.142835 2.248907 10.002660 0.000000 46 H 8.511189 8.086842 4.799165 7.546962 4.298550 47 H 13.206596 11.058690 4.699853 11.195286 2.451375 48 H 10.553506 10.223812 6.348142 9.081325 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797058430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2306 1073. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2493 987. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000484 -0.000003120 -0.000002169 2 9 0.000000290 -0.000002299 -0.000000798 3 9 -0.000000151 0.000001460 -0.000000246 4 8 -0.000000190 0.000001480 0.000000591 5 7 0.000000082 -0.000001075 0.000002911 6 7 0.000000030 -0.000000238 -0.000001439 7 7 -0.000000183 0.000000395 0.000003749 8 7 -0.000000021 -0.000001074 0.000005180 9 7 -0.000000287 0.000002384 0.000000018 10 6 0.000000006 0.000000086 0.000000092 11 6 0.000000134 -0.000000375 -0.000001674 12 6 0.000000114 -0.000001351 0.000001312 13 6 -0.000000035 0.000000439 -0.000000007 14 6 -0.000000029 0.000001100 -0.000002858 15 6 0.000000092 -0.000001106 -0.000001583 16 6 0.000000093 -0.000000771 -0.000000379 17 6 -0.000000271 0.000002012 0.000000282 18 6 0.000000249 -0.000001227 -0.000001330 19 6 0.000000069 -0.000000452 -0.000000526 20 6 -0.000000288 0.000002374 0.000000256 21 6 0.000000057 -0.000001820 0.000003827 22 6 0.000000351 -0.000002849 -0.000001821 23 6 -0.000000131 0.000001134 -0.000000191 24 6 0.000000109 -0.000000459 -0.000001154 25 6 -0.000000234 0.000000252 0.000005185 26 6 0.000000256 -0.000001375 -0.000001241 27 6 -0.000000104 0.000001220 -0.000000771 28 6 0.000000102 -0.000000647 -0.000000990 29 6 -0.000000162 0.000001959 -0.000000422 30 6 -0.000000112 0.000001013 -0.000000528 31 6 -0.000000225 0.000001768 -0.000000224 32 1 0.000000228 -0.000001339 -0.000002144 33 1 0.000000126 -0.000001499 0.000001433 34 1 0.000000257 -0.000002500 0.000000877 35 1 -0.000000158 0.000002077 -0.000002449 36 1 -0.000000091 0.000001588 -0.000002923 37 1 0.000000053 0.000000727 -0.000004107 38 1 -0.000000245 0.000001550 0.000001809 39 1 -0.000000360 0.000002964 0.000000641 40 1 0.000000194 -0.000001420 -0.000000854 41 1 -0.000000433 0.000003601 0.000000519 42 1 0.000000225 -0.000003042 0.000003461 43 1 0.000000508 -0.000003829 -0.000002018 44 1 -0.000000341 0.000001187 0.000006084 45 1 0.000000357 -0.000002689 -0.000001570 46 1 -0.000000219 0.000001923 -0.000000657 47 1 0.000000186 -0.000001385 -0.000001047 48 1 -0.000000380 0.000003247 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000016 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 22 23 24 25 26 27 28 84 DE= -1.73D-11 DEPred=-3.62D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00055 0.00229 0.00332 0.00345 0.00476 Eigenvalues --- 0.00526 0.00987 0.01205 0.01427 0.01495 Eigenvalues --- 0.01794 0.01827 0.01989 0.02044 0.02062 Eigenvalues --- 0.02127 0.02150 0.02158 0.02169 0.02176 Eigenvalues --- 0.02188 0.02202 0.02204 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02278 0.02315 0.02471 Eigenvalues --- 0.02506 0.02822 0.02953 0.03889 0.04606 Eigenvalues --- 0.04767 0.04906 0.05134 0.05553 0.05598 Eigenvalues --- 0.05678 0.05809 0.05950 0.06193 0.06799 Eigenvalues --- 0.06918 0.08076 0.08913 0.09281 0.12350 Eigenvalues --- 0.13449 0.13893 0.15087 0.15819 0.15930 Eigenvalues --- 0.15996 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16052 0.16089 0.16279 0.16319 0.17144 Eigenvalues --- 0.17860 0.18739 0.19762 0.20355 0.21901 Eigenvalues --- 0.22507 0.22739 0.23119 0.23680 0.23916 Eigenvalues --- 0.24012 0.24271 0.24823 0.24927 0.24990 Eigenvalues --- 0.25047 0.25850 0.25942 0.26359 0.26743 Eigenvalues --- 0.27604 0.28510 0.28916 0.29653 0.30664 Eigenvalues --- 0.31693 0.32765 0.33612 0.34405 0.34448 Eigenvalues --- 0.34506 0.34537 0.34678 0.34826 0.35112 Eigenvalues --- 0.35371 0.35402 0.35467 0.35488 0.35510 Eigenvalues --- 0.35593 0.35723 0.35818 0.35921 0.36324 Eigenvalues --- 0.37338 0.41156 0.41873 0.42144 0.42411 Eigenvalues --- 0.42712 0.43206 0.44130 0.45442 0.45747 Eigenvalues --- 0.46438 0.46756 0.47262 0.47531 0.47653 Eigenvalues --- 0.47820 0.48591 0.49765 0.50879 0.51918 Eigenvalues --- 0.52976 0.54011 0.55367 0.56554 0.60941 Eigenvalues --- 0.61990 0.65136 1.25691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.58414377D-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: 0.73672 0.26328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000184 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 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-3.14148 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000002 0.000004 YES Predicted change in Energy=-3.949051D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712724 2.562054 2 9 0 -3.569345 -1.145712 1.730539 3 9 0 -7.009919 -1.112718 -1.440168 4 8 0 -0.873816 0.292689 -1.257333 5 7 0 -2.132555 2.040586 0.733025 6 7 0 1.550752 -1.017045 0.228921 7 7 0 -1.825368 2.744012 -0.379303 8 7 0 -3.487085 3.761021 0.754725 9 7 0 8.663326 0.924550 -1.671489 10 6 0 -1.561681 -0.208905 -0.138297 11 6 0 -0.886404 -1.561307 0.255634 12 6 0 -1.439518 0.801499 1.027112 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805046 -2.512138 -0.941753 15 6 0 0.478817 -1.382254 0.865498 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519363 -0.240503 -1.770140 18 6 0 2.652607 -0.967577 1.054375 19 6 0 -5.304028 -1.136677 0.169137 20 6 0 -4.850820 -0.454921 -2.114218 21 6 0 -3.124124 2.658672 1.393075 22 6 0 2.404560 -1.314504 2.360300 23 6 0 -5.722122 -0.899993 -1.132118 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667977 3.763306 -0.322862 26 6 0 5.112978 -0.515801 1.274679 27 6 0 4.036582 -0.219760 -0.866599 28 6 0 6.325372 -0.133887 0.724836 29 6 0 5.244016 0.163752 -1.428397 30 6 0 6.398414 0.209059 -0.633943 31 6 0 7.646700 0.603394 -1.205781 32 1 0 -1.526326 -2.011771 1.020293 33 1 0 -0.381741 1.026956 1.184767 34 1 0 -1.860918 0.400210 1.948566 35 1 0 -0.152377 -2.098503 -1.711919 36 1 0 -1.796672 -2.676626 -1.370947 37 1 0 -0.403206 -3.478140 -0.625119 38 1 0 -1.073604 1.247771 -1.313412 39 1 0 -2.815782 0.099180 -2.521704 40 1 0 -5.988854 -1.485961 0.932592 41 1 0 -5.210555 -0.283226 -3.122438 42 1 0 -3.537367 2.281084 2.318024 43 1 0 3.087668 -1.359734 3.196365 44 1 0 -2.682485 4.530209 -1.085284 45 1 0 5.078445 -0.778198 2.326760 46 1 0 3.139418 -0.256326 -1.473945 47 1 0 7.217697 -0.099670 1.340638 48 1 0 5.299211 0.428908 -2.478910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610015 4.273436 6.297647 0.000000 5 N 5.074698 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813521 7 N 5.929267 4.756348 6.548234 2.772250 1.351461 8 N 7.155210 5.003501 6.401660 4.786113 2.189777 9 N 9.352502 12.864603 15.806790 9.567019 11.116576 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671447 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661279 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958096 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139853 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141734 5.201620 6.621355 25 C 7.071419 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717070 12.437497 6.550301 7.702353 27 C 4.977345 8.090280 11.097367 4.952503 6.762115 28 C 6.077176 9.997032 13.545308 7.479256 8.732979 29 C 6.294782 9.453512 12.320245 6.121581 7.912524 30 C 6.766916 10.333556 13.497425 7.299379 8.831790 31 C 8.191442 11.725230 14.758607 8.526335 10.072652 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269224 3.896045 7.443201 2.597141 2.072888 34 H 3.415771 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943076 6.933362 2.538685 5.199126 36 H 4.784626 3.886551 5.443211 3.111495 5.176061 37 H 3.822167 4.584078 7.064572 3.852313 5.940668 38 H 5.207312 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865797 3.476937 6.140074 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185409 6.699325 44 H 8.004501 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676105 12.666104 7.030074 7.904686 46 H 4.910274 7.487805 10.185460 4.056401 6.159564 47 H 6.775011 10.844653 14.532179 8.507408 9.611300 48 H 7.118726 9.942343 12.448707 6.294210 8.255009 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613807 10.723474 12.710805 0.000000 10 C 3.236538 2.974447 4.501665 10.401258 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589698 2.429041 3.609086 10.457774 1.547261 13 C 4.676622 3.424646 4.417045 11.843393 1.535092 14 C 3.025817 5.383727 7.030214 10.099179 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525704 4.317970 4.703921 12.941582 2.577641 17 C 5.505028 3.702887 4.731615 12.238668 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856085 5.240383 5.256581 14.238102 3.867873 20 C 6.840059 4.732489 5.278709 13.591582 3.844895 21 C 6.059754 2.198949 1.324540 12.302143 3.606845 22 C 2.315221 6.470647 7.940423 7.774370 4.816265 23 C 7.400056 5.387968 5.502783 14.510720 4.332961 24 C 2.454967 6.712604 8.607656 5.395741 5.558478 25 C 6.399523 1.323683 1.353564 11.759071 4.127519 26 C 3.746239 7.842364 9.618869 4.833166 6.829477 27 C 2.831108 6.586642 8.664922 4.833638 5.645449 28 C 4.880870 8.714126 10.557250 3.511223 7.934497 29 C 4.216773 7.598324 9.692187 3.511352 6.936912 30 C 5.074218 8.609379 10.595656 2.591960 7.986456 31 C 6.468753 9.746045 11.737775 1.163423 9.305570 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970878 2.734713 4.159713 9.485881 2.161044 34 H 4.074958 3.303581 3.919787 11.141788 2.194438 35 H 2.799475 5.293837 7.179042 9.319716 2.834256 36 H 4.064362 5.510671 6.987079 11.066632 2.768446 37 H 3.256428 6.387342 7.988725 10.133142 3.502421 38 H 3.794130 1.917405 4.051976 9.748871 1.934172 39 H 5.280011 3.544846 4.959306 11.540105 2.710778 40 H 7.586877 6.078516 5.815609 15.075749 4.730490 41 H 7.581911 5.305511 5.861628 14.001734 4.714329 42 H 6.413343 3.228129 2.153288 12.907878 4.017075 43 H 3.359356 7.332398 8.683958 7.746090 5.836165 44 H 7.100666 2.103225 2.150503 11.919389 4.961067 45 H 4.111276 8.209225 9.820596 5.633535 7.105763 46 H 2.449960 5.903336 8.063287 5.652172 4.887386 47 H 5.847372 9.634405 11.394761 3.494536 8.903744 48 H 4.845005 7.779954 9.937725 3.494976 7.277165 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458235 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439541 22 C 3.914202 4.586044 6.197381 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585577 7.055354 5.333666 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147462 26 C 6.174473 6.688181 8.337501 6.627288 4.732190 27 C 5.224457 5.883603 7.089638 5.357426 4.124227 28 C 7.366641 7.826866 9.445988 7.699121 5.980001 29 C 6.587400 7.148837 8.359962 6.632372 5.509919 30 C 7.549445 8.033882 9.461545 7.706458 6.310486 31 C 8.923874 9.358655 10.762276 9.011563 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944149 6.408331 5.626687 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831425 8.593218 6.950194 4.863821 46 H 4.571834 5.323621 6.260979 4.575010 3.717460 47 H 8.306026 8.709637 10.421897 8.682956 6.876285 48 H 7.049860 7.605359 8.620293 6.947990 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828984 4.544743 4.997704 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341653 7.251665 5.585755 5.076140 26 C 9.126865 9.157730 2.511187 10.493890 10.524523 27 C 8.144119 7.609804 2.482893 9.442483 8.977626 28 C 10.326905 10.156529 3.780587 11.685775 11.535621 29 C 9.465718 8.779352 3.762906 10.747301 10.137002 30 C 10.484851 9.992765 4.273870 11.806909 11.365621 31 C 11.831722 11.212120 5.702387 13.139240 12.575106 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800242 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346534 3.010269 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406801 5.371745 43 H 7.581781 8.340966 2.220628 8.923813 9.593778 44 H 5.799100 4.891736 7.954054 6.368646 5.532802 45 H 9.238806 9.539183 2.745819 10.610353 10.881962 46 H 7.395884 6.665385 2.671192 8.646764 8.018310 47 H 11.250408 11.179501 4.655670 12.619089 12.558317 48 H 9.814882 8.872301 4.630204 11.040467 10.194964 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826010 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632855 7.949313 0.000000 26 C 8.828428 3.025231 11.105839 1.403814 9.022535 27 C 8.041592 3.778206 9.785986 1.403238 7.817389 28 C 9.876128 4.409236 12.213817 2.425990 9.857287 29 C 9.176660 4.960038 11.021593 2.426899 8.762341 30 C 10.039329 5.218966 12.181362 2.803782 9.743145 31 C 11.268934 6.623843 13.453290 4.232318 10.823916 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666672 3.871360 34 H 2.646680 4.615634 5.107841 6.067945 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528287 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634393 5.932516 5.354970 7.593357 38 H 3.677002 5.670894 5.123913 5.636891 3.138651 39 H 4.687385 7.285907 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990763 6.337128 41 H 5.779085 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945253 5.176474 8.215615 3.150730 43 H 7.614841 1.080596 9.826471 2.948716 8.471006 44 H 3.136871 8.480020 6.223237 8.510761 1.081498 45 H 8.942370 2.727344 11.341557 2.165877 9.362308 46 H 7.479905 4.044897 8.891460 2.147419 7.155996 47 H 10.703479 5.067723 13.198256 3.408812 10.743201 48 H 9.535025 5.902241 11.182559 3.410022 8.901845 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707900 5.028318 6.822350 6.262818 7.067331 34 H 7.066004 6.564299 8.294463 7.870189 8.655776 35 H 6.256890 4.668149 7.194354 5.858262 7.028494 36 H 7.707903 6.349599 8.765012 7.592255 8.719506 37 H 6.543162 5.512447 7.634145 6.767551 7.736766 38 H 6.934132 5.335474 7.797966 6.410978 7.574407 39 H 8.812262 7.056627 9.703352 8.133869 9.406228 40 H 11.149391 10.264002 12.389973 11.596258 12.600458 41 H 11.223371 9.518528 12.161473 10.600359 11.882891 42 H 9.150934 8.588408 10.278325 9.779134 10.570106 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581277 8.231396 10.303970 9.056107 10.066715 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387491 3.251305 0.000000 34 H 10.019281 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267540 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526611 1.776005 37 H 9.044174 2.473664 4.855104 4.877537 1.774104 38 H 8.744742 4.034321 2.601602 3.461029 3.493568 39 H 10.556961 4.320249 4.530260 4.581015 3.546730 40 H 13.959455 4.494255 6.149639 4.650774 6.436856 41 H 13.029531 5.807205 6.601972 6.115737 5.556074 42 H 11.845472 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666864 5.398418 5.927472 44 H 11.051084 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863136 7.048860 6.739112 46 H 4.596370 5.574224 4.595012 6.094915 3.779704 47 H 2.676302 8.956377 7.684077 9.112667 8.223833 48 H 2.676193 8.049180 6.786267 8.418481 6.057714 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929337 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420079 7.187051 4.508347 5.357645 4.703173 43 H 6.815521 5.592637 6.667335 8.347183 9.355419 44 H 7.266686 8.339095 3.662640 4.659945 7.155292 45 H 8.033947 6.786146 7.429879 9.305709 11.177197 46 H 5.498495 4.863206 4.476342 6.057111 9.519915 47 H 9.759726 8.564837 8.809384 10.753043 13.285379 48 H 7.824544 7.156754 6.530061 8.121802 11.946778 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653423 9.142839 2.248908 10.002663 0.000000 46 H 8.511187 8.086838 4.799165 7.546955 4.298550 47 H 13.206596 11.058693 4.699853 11.195288 2.451375 48 H 10.553504 10.223808 6.348142 9.081318 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797223794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000416 -0.000003152 -0.000002078 2 9 0.000000295 -0.000002304 -0.000000793 3 9 -0.000000171 0.000001453 -0.000000251 4 8 -0.000000194 0.000001494 0.000000602 5 7 0.000000001 -0.000001000 0.000002942 6 7 0.000000092 -0.000000254 -0.000001343 7 7 -0.000000188 0.000000363 0.000003726 8 7 -0.000000040 -0.000001107 0.000005278 9 7 -0.000000241 0.000002386 0.000000010 10 6 -0.000000018 0.000000076 0.000000081 11 6 0.000000098 -0.000000381 -0.000001686 12 6 0.000000118 -0.000001348 0.000001303 13 6 -0.000000061 0.000000434 -0.000000011 14 6 -0.000000032 0.000001105 -0.000002864 15 6 0.000000209 -0.000001059 -0.000001665 16 6 0.000000114 -0.000000752 -0.000000435 17 6 -0.000000238 0.000002010 0.000000336 18 6 0.000000170 -0.000001201 -0.000001495 19 6 0.000000074 -0.000000457 -0.000000521 20 6 -0.000000283 0.000002381 0.000000246 21 6 0.000000107 -0.000001875 0.000003848 22 6 0.000000391 -0.000002825 -0.000001847 23 6 -0.000000122 0.000001133 -0.000000167 24 6 0.000000083 -0.000000463 -0.000001148 25 6 -0.000000202 0.000000257 0.000005119 26 6 0.000000193 -0.000001322 -0.000001236 27 6 -0.000000097 0.000001155 -0.000000749 28 6 0.000000110 -0.000000590 -0.000000991 29 6 -0.000000155 0.000001889 -0.000000419 30 6 -0.000000063 0.000001029 -0.000000568 31 6 -0.000000321 0.000001743 -0.000000189 32 1 0.000000227 -0.000001348 -0.000002139 33 1 0.000000126 -0.000001498 0.000001434 34 1 0.000000264 -0.000002502 0.000000875 35 1 -0.000000162 0.000002076 -0.000002441 36 1 -0.000000086 0.000001587 -0.000002920 37 1 0.000000055 0.000000726 -0.000004107 38 1 -0.000000242 0.000001545 0.000001804 39 1 -0.000000368 0.000002963 0.000000640 40 1 0.000000194 -0.000001423 -0.000000855 41 1 -0.000000438 0.000003603 0.000000513 42 1 0.000000246 -0.000003020 0.000003425 43 1 0.000000518 -0.000003834 -0.000001989 44 1 -0.000000347 0.000001202 0.000006074 45 1 0.000000354 -0.000002643 -0.000001555 46 1 -0.000000193 0.000001886 -0.000000654 47 1 0.000000180 -0.000001346 -0.000001028 48 1 -0.000000372 0.000003206 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001641 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 0.000000064 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 22 23 24 25 26 27 85 Trust test= 0.00D+00 RLast= 5.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00080 0.00228 0.00330 0.00346 0.00462 Eigenvalues --- 0.00524 0.00989 0.01186 0.01432 0.01493 Eigenvalues --- 0.01794 0.01828 0.01990 0.02043 0.02062 Eigenvalues --- 0.02128 0.02149 0.02158 0.02170 0.02176 Eigenvalues --- 0.02188 0.02201 0.02204 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02278 0.02318 0.02471 Eigenvalues --- 0.02506 0.02817 0.02957 0.03859 0.04126 Eigenvalues --- 0.04766 0.04901 0.05133 0.05546 0.05593 Eigenvalues --- 0.05675 0.05794 0.05940 0.06201 0.06796 Eigenvalues --- 0.06860 0.08078 0.08915 0.09277 0.12280 Eigenvalues --- 0.13383 0.13679 0.15091 0.15789 0.15930 Eigenvalues --- 0.15995 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16053 0.16087 0.16270 0.16317 0.17118 Eigenvalues --- 0.17836 0.18716 0.19745 0.20375 0.21899 Eigenvalues --- 0.22505 0.22736 0.23114 0.23620 0.23916 Eigenvalues --- 0.23966 0.24272 0.24818 0.24943 0.24991 Eigenvalues --- 0.25045 0.25861 0.25933 0.26371 0.26779 Eigenvalues --- 0.27613 0.28503 0.28897 0.29601 0.30666 Eigenvalues --- 0.31695 0.32760 0.33585 0.34372 0.34445 Eigenvalues --- 0.34506 0.34535 0.34675 0.34822 0.35090 Eigenvalues --- 0.35370 0.35403 0.35466 0.35487 0.35510 Eigenvalues --- 0.35593 0.35720 0.35821 0.35919 0.36311 Eigenvalues --- 0.37292 0.41172 0.41794 0.42081 0.42402 Eigenvalues --- 0.42701 0.43149 0.44096 0.45435 0.45729 Eigenvalues --- 0.46432 0.46758 0.47280 0.47531 0.47653 Eigenvalues --- 0.47828 0.48583 0.49733 0.50906 0.51902 Eigenvalues --- 0.52957 0.53999 0.55359 0.56536 0.60903 Eigenvalues --- 0.61971 0.65035 1.25691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.22948940D-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: 0.09376 0.90624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000171 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 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A36 1.98168 0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 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0.00000 0.00596 D25 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D26 0.00680 0.00000 -0.00000 -0.00000 -0.00000 0.00680 D27 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13821 0.00000 0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 0.00000 0.00000 -0.92507 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 -0.00000 0.00000 0.00000 0.00000 -2.98928 D33 -2.99515 -0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82389 D35 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 -0.00000 0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 -0.00000 0.00000 0.00000 0.00000 -0.89308 D39 1.15736 0.00000 0.00000 -0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 0.00000 0.00000 -3.07514 D43 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0.00000 1.06204 D62 -1.02573 -0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92646 -0.00000 -0.00000 -0.00000 -0.00000 1.92646 D64 -1.24649 -0.00000 -0.00000 -0.00000 -0.00000 -1.24649 D65 -2.17325 -0.00000 -0.00000 -0.00000 -0.00000 -2.17325 D66 0.93699 -0.00000 -0.00000 -0.00000 -0.00000 0.93699 D67 -0.11121 -0.00000 -0.00000 -0.00000 -0.00000 -0.11122 D68 2.99902 -0.00000 -0.00000 -0.00000 -0.00000 2.99902 D69 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12905 -0.00000 0.00000 -0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D89 -3.12379 -0.00000 -0.00000 0.00000 -0.00000 -3.12380 D90 0.01808 -0.00000 -0.00000 -0.00000 -0.00000 0.01808 D91 0.01640 -0.00000 -0.00000 0.00000 -0.00000 0.01640 D92 -3.12491 -0.00000 -0.00000 -0.00000 -0.00000 -3.12492 D93 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14020 D112 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 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=-3.178416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712723 2.562053 2 9 0 -3.569344 -1.145713 1.730539 3 9 0 -7.009920 -1.112718 -1.440167 4 8 0 -0.873817 0.292690 -1.257333 5 7 0 -2.132555 2.040586 0.733025 6 7 0 1.550753 -1.017045 0.228920 7 7 0 -1.825370 2.744012 -0.379303 8 7 0 -3.487086 3.761021 0.754726 9 7 0 8.663327 0.924548 -1.671488 10 6 0 -1.561681 -0.208905 -0.138297 11 6 0 -0.886404 -1.561306 0.255634 12 6 0 -1.439518 0.801499 1.027112 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805046 -2.512138 -0.941754 15 6 0 0.478817 -1.382254 0.865497 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519363 -0.240502 -1.770140 18 6 0 2.652607 -0.967576 1.054375 19 6 0 -5.304028 -1.136677 0.169137 20 6 0 -4.850820 -0.454921 -2.114218 21 6 0 -3.124124 2.658672 1.393077 22 6 0 2.404560 -1.314504 2.360300 23 6 0 -5.722122 -0.899993 -1.132118 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667978 3.763306 -0.322861 26 6 0 5.112977 -0.515798 1.274680 27 6 0 4.036583 -0.219763 -0.866600 28 6 0 6.325372 -0.133884 0.724837 29 6 0 5.244017 0.163749 -1.428398 30 6 0 6.398414 0.209059 -0.633943 31 6 0 7.646701 0.603393 -1.205780 32 1 0 -1.526326 -2.011771 1.020291 33 1 0 -0.381741 1.026956 1.184767 34 1 0 -1.860918 0.400209 1.948566 35 1 0 -0.152376 -2.098502 -1.711920 36 1 0 -1.796672 -2.676625 -1.370948 37 1 0 -0.403206 -3.478139 -0.625121 38 1 0 -1.073605 1.247772 -1.313412 39 1 0 -2.815782 0.099180 -2.521704 40 1 0 -5.988854 -1.485961 0.932593 41 1 0 -5.210555 -0.283226 -3.122438 42 1 0 -3.537367 2.281083 2.318025 43 1 0 3.087668 -1.359734 3.196365 44 1 0 -2.682487 4.530209 -1.085283 45 1 0 5.078443 -0.778193 2.326762 46 1 0 3.139420 -0.256331 -1.473947 47 1 0 7.217696 -0.099665 1.340640 48 1 0 5.299214 0.428902 -2.478911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610015 4.273436 6.297647 0.000000 5 N 5.074698 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722392 3.130957 4.813521 7 N 5.929267 4.756347 6.548233 2.772250 1.351461 8 N 7.155209 5.003500 6.401660 4.786113 2.189777 9 N 9.352502 12.864603 15.806791 9.567020 11.116578 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671447 2.970286 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080394 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400901 5.661279 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111470 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139854 5.872824 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141734 5.201621 6.621356 25 C 7.071418 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717070 12.437497 6.550301 7.702352 27 C 4.977345 8.090281 11.097368 4.952505 6.762118 28 C 6.077176 9.997031 13.545308 7.479257 8.732979 29 C 6.294782 9.453513 12.320247 6.121583 7.912527 30 C 6.766916 10.333557 13.497426 7.299380 8.831791 31 C 8.191442 11.725230 14.758608 8.526337 10.072653 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269224 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943076 6.933363 2.538685 5.199126 36 H 4.784626 3.886552 5.443211 3.111495 5.176060 37 H 3.822167 4.584078 7.064572 3.852313 5.940668 38 H 5.207313 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865795 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185410 6.699324 44 H 8.004501 6.397769 7.120059 4.610581 3.131596 45 H 4.432605 8.676104 12.666104 7.030073 7.904683 46 H 4.910274 7.487806 10.185462 4.056404 6.159568 47 H 6.775011 10.844652 14.532179 8.507408 9.611299 48 H 7.118726 9.942344 12.448709 6.294212 8.255013 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613807 10.723476 12.710807 0.000000 10 C 3.236539 2.974447 4.501665 10.401259 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589698 2.429041 3.609086 10.457775 1.547261 13 C 4.676623 3.424646 4.417046 11.843394 1.535092 14 C 3.025817 5.383727 7.030214 10.099179 2.554001 15 C 1.299097 4.887215 6.495685 8.873773 2.558902 16 C 5.525704 4.317969 4.703920 12.941583 2.577641 17 C 5.505028 3.702886 4.731615 12.238669 2.548810 18 C 1.377645 5.990291 7.755337 6.865801 4.445028 19 C 6.856085 5.240382 5.256581 14.238103 3.867873 20 C 6.840059 4.732489 5.278710 13.591583 3.844895 21 C 6.059755 2.198949 1.324540 12.302144 3.606845 22 C 2.315221 6.470647 7.940422 7.774370 4.816265 23 C 7.400056 5.387967 5.502784 14.510721 4.332961 24 C 2.454967 6.712606 8.607656 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759074 4.127519 26 C 3.746239 7.842364 9.618867 4.833165 6.829477 27 C 2.831109 6.586646 8.664925 4.833638 5.645450 28 C 4.880870 8.714126 10.557249 3.511223 7.934497 29 C 4.216774 7.598328 9.692190 3.511351 6.936913 30 C 5.074218 8.609382 10.595657 2.591960 7.986456 31 C 6.468753 9.746047 11.737777 1.163423 9.305571 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970878 2.734713 4.159713 9.485881 2.161044 34 H 4.074958 3.303581 3.919787 11.141788 2.194438 35 H 2.799474 5.293837 7.179042 9.319715 2.834256 36 H 4.064362 5.510670 6.987080 11.066632 2.768446 37 H 3.256428 6.387342 7.988725 10.133142 3.502421 38 H 3.794131 1.917405 4.051976 9.748873 1.934172 39 H 5.280012 3.544846 4.959307 11.540106 2.710778 40 H 7.586877 6.078515 5.815609 15.075749 4.730490 41 H 7.581911 5.305510 5.861628 14.001735 4.714329 42 H 6.413343 3.228129 2.153288 12.907879 4.017075 43 H 3.359356 7.332398 8.683957 7.746090 5.836165 44 H 7.100667 2.103225 2.150503 11.919392 4.961067 45 H 4.111276 8.209223 9.820593 5.633535 7.105763 46 H 2.449960 5.903341 8.063292 5.652172 4.887388 47 H 5.847372 9.634404 11.394760 3.494535 8.903744 48 H 4.845005 7.779960 9.937730 3.494976 7.277166 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532586 24 C 4.943059 5.585577 7.055355 5.333666 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688180 8.337501 6.627288 4.732190 27 C 5.224457 5.883604 7.089639 5.357425 4.124227 28 C 7.366641 7.826866 9.445988 7.699121 5.980001 29 C 6.587400 7.148839 8.359963 6.632372 5.509919 30 C 7.549445 8.033883 9.461546 7.706458 6.310486 31 C 8.923874 9.358655 10.762276 9.011563 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626687 43 H 4.947907 5.465528 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831423 8.593217 6.950195 4.863821 46 H 4.571834 5.323624 6.260981 4.575009 3.717460 47 H 8.306026 8.709636 10.421896 8.682957 6.876285 48 H 7.049860 7.605362 8.620294 6.947989 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828983 4.544743 4.997705 22 C 6.662967 7.301156 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251665 5.585754 5.076139 26 C 9.126865 9.157730 2.511187 10.493890 10.524523 27 C 8.144120 7.609806 2.482893 9.442484 8.977627 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465719 8.779354 3.762906 10.747302 10.137004 30 C 10.484852 9.992766 4.273870 11.806909 11.365622 31 C 11.831722 11.212121 5.702387 13.139240 12.575107 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103969 4.406802 5.371746 43 H 7.581780 8.340966 2.220628 8.923813 9.593778 44 H 5.799100 4.891735 7.954055 6.368645 5.532801 45 H 9.238805 9.539183 2.745819 10.610352 10.881961 46 H 7.395886 6.665387 2.671192 8.646766 8.018312 47 H 11.250408 11.179501 4.655670 12.619089 12.558317 48 H 9.814884 8.872303 4.630204 11.040468 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826010 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632855 7.949314 0.000000 26 C 8.828426 3.025231 11.105839 1.403814 9.022535 27 C 8.041595 3.778206 9.785987 1.403238 7.817393 28 C 9.876127 4.409236 12.213817 2.425990 9.857287 29 C 9.176663 4.960038 11.021595 2.426899 8.762345 30 C 10.039330 5.218966 12.181362 2.803782 9.743148 31 C 11.268935 6.623843 13.453291 4.232318 10.823919 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666672 3.871360 34 H 2.646680 4.615633 5.107841 6.067944 4.137770 35 H 6.411162 4.871914 5.726663 4.901802 6.528287 36 H 6.153646 5.781690 4.315394 6.398607 6.582581 37 H 7.009776 4.634393 5.932517 5.354970 7.593357 38 H 3.677003 5.670894 5.123913 5.636892 3.138651 39 H 4.687385 7.285907 3.372849 7.435453 4.275813 40 H 5.059319 8.515700 2.162760 9.990763 6.337127 41 H 5.779086 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945252 5.176475 8.215615 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471006 44 H 3.136871 8.480021 6.223236 8.510762 1.081498 45 H 8.942367 2.727344 11.341557 2.165877 9.362306 46 H 7.479910 4.044897 8.891461 2.147419 7.156002 47 H 10.703477 5.067723 13.198256 3.408812 10.743200 48 H 9.535029 5.902241 11.182561 3.410022 8.901851 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707898 5.028320 6.822349 6.262820 7.067331 34 H 7.066003 6.564300 8.294462 7.870190 8.655776 35 H 6.256890 4.668148 7.194354 5.858261 7.028494 36 H 7.707903 6.349599 8.765012 7.592254 8.719506 37 H 6.543163 5.512446 7.634146 6.767550 7.736766 38 H 6.934132 5.335477 7.797967 6.410981 7.574409 39 H 8.812262 7.056629 9.703353 8.133871 9.406229 40 H 11.149390 10.264002 12.389973 11.596259 12.600458 41 H 11.223371 9.518529 12.161474 10.600361 11.882892 42 H 9.150932 8.588410 10.278323 9.779135 10.570106 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581277 8.231400 10.303971 9.056112 10.066718 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387491 3.251306 0.000000 34 H 10.019281 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267539 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526612 1.776005 37 H 9.044173 2.473664 4.855104 4.877537 1.774104 38 H 8.744744 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320249 4.530260 4.581015 3.546730 40 H 13.959456 4.494255 6.149639 4.650774 6.436857 41 H 13.029532 5.807204 6.601972 6.115737 5.556074 42 H 11.845472 4.914977 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666864 5.398417 5.927472 44 H 11.051087 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863134 7.048858 6.739113 46 H 4.596370 5.574224 4.595015 6.094917 3.779702 47 H 2.676302 8.956377 7.684076 9.112666 8.223834 48 H 2.676193 8.049180 6.786270 8.418483 6.057713 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508347 5.357646 4.703174 43 H 6.815521 5.592637 6.667335 8.347184 9.355418 44 H 7.266686 8.339095 3.662641 4.659945 7.155291 45 H 8.033948 6.786148 7.429878 9.305709 11.177196 46 H 5.498494 4.863204 4.476346 6.057113 9.519917 47 H 9.759727 8.564838 8.809384 10.753043 13.285379 48 H 7.824543 7.156752 6.530065 8.121805 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610395 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653423 9.142835 2.248908 10.002660 0.000000 46 H 8.511189 8.086841 4.799165 7.546961 4.298550 47 H 13.206597 11.058690 4.699853 11.195287 2.451375 48 H 10.553506 10.223812 6.348142 9.081324 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796982596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000497 -0.000003119 -0.000002163 2 9 0.000000289 -0.000002300 -0.000000784 3 9 -0.000000148 0.000001463 -0.000000251 4 8 -0.000000191 0.000001471 0.000000601 5 7 0.000000060 -0.000001036 0.000002900 6 7 0.000000017 -0.000000223 -0.000001466 7 7 -0.000000143 0.000000388 0.000003777 8 7 -0.000000024 -0.000001093 0.000005172 9 7 -0.000000329 0.000002400 0.000000022 10 6 0.000000003 0.000000082 0.000000084 11 6 0.000000135 -0.000000370 -0.000001668 12 6 0.000000105 -0.000001355 0.000001315 13 6 -0.000000041 0.000000437 -0.000000007 14 6 -0.000000036 0.000001094 -0.000002853 15 6 0.000000098 -0.000001107 -0.000001565 16 6 0.000000100 -0.000000765 -0.000000410 17 6 -0.000000265 0.000002008 0.000000294 18 6 0.000000288 -0.000001235 -0.000001301 19 6 0.000000052 -0.000000447 -0.000000546 20 6 -0.000000281 0.000002373 0.000000261 21 6 0.000000025 -0.000001852 0.000003846 22 6 0.000000330 -0.000002849 -0.000001842 23 6 -0.000000130 0.000001129 -0.000000168 24 6 0.000000097 -0.000000469 -0.000001166 25 6 -0.000000216 0.000000260 0.000005174 26 6 0.000000240 -0.000001434 -0.000001249 27 6 -0.000000135 0.000001257 -0.000000739 28 6 0.000000103 -0.000000713 -0.000000933 29 6 -0.000000250 0.000002001 -0.000000447 30 6 -0.000000145 0.000001001 -0.000000499 31 6 -0.000000062 0.000001800 -0.000000290 32 1 0.000000231 -0.000001339 -0.000002147 33 1 0.000000127 -0.000001498 0.000001437 34 1 0.000000256 -0.000002497 0.000000872 35 1 -0.000000158 0.000002075 -0.000002452 36 1 -0.000000090 0.000001587 -0.000002922 37 1 0.000000052 0.000000729 -0.000004107 38 1 -0.000000238 0.000001560 0.000001804 39 1 -0.000000361 0.000002961 0.000000645 40 1 0.000000196 -0.000001419 -0.000000854 41 1 -0.000000433 0.000003602 0.000000515 42 1 0.000000225 -0.000003036 0.000003442 43 1 0.000000510 -0.000003826 -0.000002020 44 1 -0.000000333 0.000001195 0.000006078 45 1 0.000000364 -0.000002706 -0.000001580 46 1 -0.000000218 0.000001941 -0.000000648 47 1 0.000000204 -0.000001399 -0.000001049 48 1 -0.000000378 0.000003273 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001646 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 0.000000056 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 22 23 24 25 26 27 28 86 DE= 4.41D-11 DEPred=-3.18D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 5.51D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00076 0.00234 0.00335 0.00380 0.00430 Eigenvalues --- 0.00525 0.00991 0.01183 0.01430 0.01497 Eigenvalues --- 0.01797 0.01837 0.01992 0.02042 0.02062 Eigenvalues --- 0.02128 0.02151 0.02158 0.02170 0.02176 Eigenvalues --- 0.02188 0.02202 0.02207 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02278 0.02324 0.02477 Eigenvalues --- 0.02507 0.02765 0.02957 0.03862 0.04218 Eigenvalues --- 0.04771 0.04903 0.05138 0.05542 0.05591 Eigenvalues --- 0.05679 0.05827 0.05952 0.06216 0.06784 Eigenvalues --- 0.06831 0.08073 0.08917 0.09280 0.12271 Eigenvalues --- 0.13086 0.13750 0.15057 0.15809 0.15929 Eigenvalues --- 0.15996 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16053 0.16088 0.16274 0.16316 0.17153 Eigenvalues --- 0.17866 0.18765 0.19586 0.20368 0.21904 Eigenvalues --- 0.22493 0.22734 0.23118 0.23673 0.23898 Eigenvalues --- 0.23998 0.24275 0.24825 0.24942 0.24991 Eigenvalues --- 0.25046 0.25847 0.25934 0.26396 0.26774 Eigenvalues --- 0.27607 0.28515 0.28944 0.29638 0.30688 Eigenvalues --- 0.31693 0.32767 0.33580 0.34421 0.34456 Eigenvalues --- 0.34508 0.34540 0.34678 0.34822 0.35121 Eigenvalues --- 0.35371 0.35403 0.35464 0.35489 0.35509 Eigenvalues --- 0.35593 0.35732 0.35809 0.35922 0.36326 Eigenvalues --- 0.37348 0.41171 0.41901 0.42181 0.42407 Eigenvalues --- 0.42710 0.43226 0.44082 0.45425 0.45750 Eigenvalues --- 0.46438 0.46758 0.47251 0.47529 0.47657 Eigenvalues --- 0.47831 0.48592 0.49740 0.50861 0.51909 Eigenvalues --- 0.52955 0.54052 0.55365 0.56553 0.60918 Eigenvalues --- 0.61977 0.65143 1.25684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.19435678D-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: 0.55686 0.44314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 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1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 -0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.922163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712722 2.562056 2 9 0 -3.569347 -1.145715 1.730538 3 9 0 -7.009918 -1.112718 -1.440173 4 8 0 -0.873815 0.292690 -1.257330 5 7 0 -2.132555 2.040586 0.733027 6 7 0 1.550752 -1.017045 0.228922 7 7 0 -1.825365 2.744013 -0.379300 8 7 0 -3.487086 3.761021 0.754724 9 7 0 8.663324 0.924550 -1.671493 10 6 0 -1.561681 -0.208905 -0.138295 11 6 0 -0.886404 -1.561307 0.255637 12 6 0 -1.439520 0.801498 1.027114 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805046 -2.512139 -0.941750 15 6 0 0.478817 -1.382254 0.865499 16 6 0 -3.969025 -0.908907 0.460812 17 6 0 -3.519361 -0.240501 -1.770140 18 6 0 2.652607 -0.967576 1.054376 19 6 0 -5.304029 -1.136678 0.169134 20 6 0 -4.850818 -0.454920 -2.114220 21 6 0 -3.124127 2.658671 1.393075 22 6 0 2.404561 -1.314503 2.360301 23 6 0 -5.722121 -0.899993 -1.132121 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667974 3.763307 -0.322860 26 6 0 5.112978 -0.515798 1.274678 27 6 0 4.036581 -0.219762 -0.866600 28 6 0 6.325372 -0.133885 0.724835 29 6 0 5.244015 0.163749 -1.428399 30 6 0 6.398413 0.209059 -0.633946 31 6 0 7.646699 0.603393 -1.205784 32 1 0 -1.526326 -2.011771 1.020295 33 1 0 -0.381743 1.026955 1.184772 34 1 0 -1.860921 0.400209 1.948568 35 1 0 -0.152377 -2.098503 -1.711917 36 1 0 -1.796673 -2.676627 -1.370944 37 1 0 -0.403206 -3.478140 -0.625117 38 1 0 -1.073602 1.247772 -1.313408 39 1 0 -2.815779 0.099182 -2.521703 40 1 0 -5.988855 -1.485963 0.932588 41 1 0 -5.210551 -0.283224 -3.122441 42 1 0 -3.537373 2.281082 2.318021 43 1 0 3.087669 -1.359732 3.196366 44 1 0 -2.682480 4.530210 -1.085281 45 1 0 5.078445 -0.778194 2.326760 46 1 0 3.139418 -0.256331 -1.473946 47 1 0 7.217697 -0.099666 1.340637 48 1 0 5.299210 0.428904 -2.478913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074698 3.634819 6.201192 2.932761 0.000000 6 N 2.562362 5.337305 8.722391 3.130955 4.813521 7 N 5.929265 4.756350 6.548237 2.772250 1.351461 8 N 7.155210 5.003502 6.401660 4.786112 2.189777 9 N 9.352503 12.864604 15.806786 9.567016 11.116576 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671447 2.970287 6.386005 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916593 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023484 4.307278 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261121 9.980392 4.400898 5.661279 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958097 3.845186 6.111468 4.205522 1.341979 22 C 1.711924 6.009381 10.154641 5.139851 5.872824 23 C 7.497999 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642545 11.141733 5.201618 6.621356 25 C 7.071417 5.396981 6.623932 4.017142 2.090296 26 C 4.702048 8.717073 12.437497 6.550298 7.702353 27 C 4.977345 8.090281 11.097365 4.952501 6.762117 28 C 6.077176 9.997034 13.545306 7.479254 8.732979 29 C 6.294782 9.453514 12.320242 6.121579 7.912526 30 C 6.766916 10.333558 13.497423 7.299377 8.831791 31 C 8.191442 11.725231 14.758604 8.526333 10.072652 32 H 2.767059 2.329900 6.077169 3.305130 4.107509 33 H 3.269222 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943074 6.933360 2.538686 5.199126 36 H 4.784627 3.886548 5.443210 3.111497 5.176061 37 H 3.822167 4.584077 7.064572 3.852314 5.940668 38 H 5.207310 4.606857 6.389666 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325362 3.850858 40 H 6.938582 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453327 42 H 5.865799 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185407 6.699324 44 H 8.004499 6.397773 7.120064 4.610580 3.131596 45 H 4.432605 8.676108 12.666105 7.030071 7.904684 46 H 4.910274 7.487806 10.185458 4.056400 6.159566 47 H 6.775011 10.844655 14.532178 8.507405 9.611300 48 H 7.118726 9.942344 12.448703 6.294208 8.255012 6 7 8 9 10 6 N 0.000000 7 N 5.090546 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613806 10.723470 12.710805 0.000000 10 C 3.236538 2.974448 4.501665 10.401257 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589699 2.429041 3.609086 10.457776 1.547261 13 C 4.676622 3.424648 4.417045 11.843392 1.535092 14 C 3.025816 5.383728 7.030213 10.099178 2.554001 15 C 1.299097 4.887213 6.495686 8.873772 2.558902 16 C 5.525704 4.317972 4.703922 12.941581 2.577641 17 C 5.505027 3.702889 4.731614 12.238664 2.548810 18 C 1.377645 5.990288 7.755337 6.865801 4.445027 19 C 6.856086 5.240385 5.256582 14.238101 3.867873 20 C 6.840058 4.732492 5.278708 13.591577 3.844895 21 C 6.059756 2.198949 1.324540 12.302144 3.606844 22 C 2.315221 6.470644 7.940423 7.774371 4.816264 23 C 7.400056 5.387970 5.502783 14.510717 4.332961 24 C 2.454967 6.712602 8.607656 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759068 4.127520 26 C 3.746239 7.842360 9.618868 4.833166 6.829476 27 C 2.831108 6.586641 8.664923 4.833638 5.645449 28 C 4.880870 8.714122 10.557249 3.511224 7.934496 29 C 4.216773 7.598323 9.692188 3.511351 6.936911 30 C 5.074218 8.609377 10.595656 2.591960 7.986455 31 C 6.468753 9.746042 11.737775 1.163423 9.305570 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970880 2.734713 4.159713 9.485883 2.161044 34 H 4.074961 3.303581 3.919787 11.141792 2.194438 35 H 2.799474 5.293838 7.179041 9.319715 2.834255 36 H 4.064361 5.510673 6.987079 11.066632 2.768446 37 H 3.256427 6.387342 7.988725 10.133141 3.502421 38 H 3.794129 1.917405 4.051975 9.748868 1.934172 39 H 5.280009 3.544847 4.959304 11.540100 2.710778 40 H 7.586878 6.078519 5.815611 15.075748 4.730490 41 H 7.581909 5.305513 5.861626 14.001728 4.714329 42 H 6.413346 3.228129 2.153288 12.907882 4.017074 43 H 3.359356 7.332395 8.683958 7.746090 5.836165 44 H 7.100664 2.103225 2.150503 11.919383 4.961068 45 H 4.111276 8.209220 9.820595 5.633536 7.105763 46 H 2.449960 5.903336 8.063289 5.652172 4.887386 47 H 5.847372 9.634400 11.394760 3.494536 8.903743 48 H 4.845005 7.779954 9.937727 3.494976 7.277164 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439542 22 C 3.914202 4.586044 6.197382 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585578 7.055354 5.333665 3.585249 25 C 5.644480 3.479057 4.239466 6.575313 6.147462 26 C 6.174473 6.688182 8.337500 6.627288 4.732190 27 C 5.224456 5.883605 7.089637 5.357424 4.124226 28 C 7.366641 7.826867 9.445987 7.699121 5.980001 29 C 6.587400 7.148839 8.359961 6.632371 5.509919 30 C 7.549445 8.033884 9.461544 7.706458 6.310486 31 C 8.923874 9.358656 10.762274 9.011562 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191543 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092924 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873430 3.944147 6.408329 5.626689 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036971 7.289721 6.982591 45 H 6.362566 6.831425 8.593217 6.950194 4.863821 46 H 4.571833 5.323624 6.260978 4.575008 3.717459 47 H 8.306026 8.709638 10.421896 8.682956 6.876285 48 H 7.049860 7.605362 8.620291 6.947989 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782933 4.308984 6.828985 4.544742 4.997702 22 C 6.662970 7.301156 1.373800 8.015933 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810361 1.470278 9.276803 9.178479 25 C 4.912886 4.341654 7.251663 5.585758 5.076141 26 C 9.126866 9.157728 2.511187 10.493891 10.524522 27 C 8.144119 7.609802 2.482893 9.442482 8.977623 28 C 10.326905 10.156527 3.780587 11.685776 11.535619 29 C 9.465718 8.779349 3.762906 10.747300 10.136999 30 C 10.484851 9.992762 4.273870 11.806908 11.365618 31 C 11.831721 11.212117 5.702388 13.139239 12.575102 32 H 2.737902 3.859549 4.307549 3.970051 4.827133 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893320 4.121859 4.800245 4.169340 5.116343 35 H 4.550020 3.846055 4.098696 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899190 4.939514 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803309 7.103973 4.406798 5.371741 43 H 7.581783 8.340966 2.220628 8.923816 9.593778 44 H 5.799103 4.891737 7.954052 6.368650 5.532804 45 H 9.238807 9.539181 2.745818 10.610355 10.881961 46 H 7.395884 6.665382 2.671192 8.646763 8.018307 47 H 11.250409 11.179498 4.655670 12.619090 12.558315 48 H 9.814881 8.872298 4.630204 11.040465 10.194960 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826012 2.538496 9.812600 0.000000 25 C 2.091106 7.662514 5.632857 7.949311 0.000000 26 C 8.828429 3.025232 11.105839 1.403814 9.022532 27 C 8.041595 3.778206 9.785984 1.403238 7.817388 28 C 9.876130 4.409237 12.213816 2.425990 9.857284 29 C 9.176663 4.960038 11.021591 2.426899 8.762340 30 C 10.039331 5.218966 12.181359 2.803782 9.743143 31 C 11.268936 6.623843 13.453287 4.232318 10.823913 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824629 6.131946 4.666674 3.871360 34 H 2.646680 4.615637 5.107840 6.067948 4.137770 35 H 6.411161 4.871914 5.726660 4.901802 6.528287 36 H 6.153645 5.781689 4.315392 6.398606 6.582582 37 H 7.009776 4.634393 5.932516 5.354970 7.593358 38 H 3.677001 5.670891 5.123914 5.636888 3.138650 39 H 4.687382 7.285906 3.372849 7.435449 4.275812 40 H 5.059320 8.515703 2.162760 9.990764 6.337131 41 H 5.779082 9.440017 2.145572 9.850985 5.538660 42 H 1.081144 6.945257 5.176471 8.215619 3.150730 43 H 7.614843 1.080596 9.826473 2.948716 8.471004 44 H 3.136871 8.480017 6.223241 8.510757 1.081498 45 H 8.942371 2.727345 11.341557 2.165877 9.362304 46 H 7.479909 4.044897 8.891457 2.147419 7.155997 47 H 10.703480 5.067724 13.198255 3.408812 10.743196 48 H 9.535028 5.902241 11.182556 3.410022 8.901845 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707901 5.028322 6.822352 6.262822 7.067334 34 H 7.066008 6.564303 8.294467 7.870193 8.655779 35 H 6.256890 4.668148 7.194353 5.858261 7.028493 36 H 7.707903 6.349598 8.765012 7.592254 8.719505 37 H 6.543162 5.512445 7.634145 6.767549 7.736765 38 H 6.934128 5.335472 7.797962 6.410976 7.574404 39 H 8.812259 7.056624 9.703348 8.133865 9.406223 40 H 11.149392 10.264001 12.389975 11.596257 12.600458 41 H 11.223368 9.518524 12.161470 10.600354 11.882887 42 H 9.150938 8.588412 10.278329 9.779138 10.570110 43 H 2.916672 4.325235 4.253691 5.325342 5.300322 44 H 9.581272 8.231394 10.303965 9.056104 10.066711 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387493 3.251304 0.000000 34 H 10.019285 2.606010 1.778809 0.000000 35 H 8.269342 3.059451 4.267541 4.749930 0.000000 36 H 9.998154 2.496627 4.717015 4.526610 1.776005 37 H 9.044173 2.473664 4.855104 4.877537 1.774104 38 H 8.744738 4.034321 2.601602 3.461029 3.493569 39 H 10.556956 4.320250 4.530260 4.581014 3.546729 40 H 13.959455 4.494256 6.149639 4.650774 6.436854 41 H 13.029526 5.807207 6.601972 6.115736 5.556072 42 H 11.845476 4.914976 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666863 5.398421 5.927472 44 H 11.051079 6.969050 4.766479 5.190001 7.122776 45 H 4.580784 6.844820 5.863135 7.048863 6.739112 46 H 4.596370 5.574224 4.595017 6.094919 3.779702 47 H 2.676302 8.956377 7.684078 9.112670 8.223833 48 H 2.676193 8.049179 6.786272 8.418485 6.057712 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411311 0.000000 40 H 4.929334 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300650 42 H 6.420076 7.187051 4.508346 5.357641 4.703171 43 H 6.815521 5.592637 6.667332 8.347182 9.355422 44 H 7.266688 8.339095 3.662640 4.659945 7.155296 45 H 8.033947 6.786146 7.429875 9.305706 11.177200 46 H 5.498493 4.863203 4.476341 6.057108 9.519914 47 H 9.759726 8.564837 8.809380 10.753039 13.285381 48 H 7.824542 7.156752 6.530060 8.121798 11.946777 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485545 7.610401 0.000000 44 H 5.806058 4.167960 9.290777 0.000000 45 H 11.653421 9.142842 2.248908 10.002656 0.000000 46 H 8.511183 8.086842 4.799165 7.546955 4.298550 47 H 13.206593 11.058696 4.699853 11.195281 2.451375 48 H 10.553499 10.223813 6.348143 9.081316 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797102770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3385 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000448 -0.000003139 -0.000002111 2 9 0.000000300 -0.000002297 -0.000000793 3 9 -0.000000162 0.000001456 -0.000000248 4 8 -0.000000199 0.000001498 0.000000590 5 7 0.000000057 -0.000001021 0.000002907 6 7 0.000000070 -0.000000235 -0.000001390 7 7 -0.000000185 0.000000346 0.000003757 8 7 -0.000000055 -0.000001068 0.000005221 9 7 -0.000000249 0.000002389 0.000000006 10 6 -0.000000014 0.000000073 0.000000094 11 6 0.000000102 -0.000000374 -0.000001688 12 6 0.000000100 -0.000001354 0.000001321 13 6 -0.000000042 0.000000441 -0.000000011 14 6 -0.000000036 0.000001100 -0.000002858 15 6 0.000000171 -0.000001088 -0.000001614 16 6 0.000000104 -0.000000763 -0.000000419 17 6 -0.000000244 0.000002008 0.000000322 18 6 0.000000204 -0.000001220 -0.000001415 19 6 0.000000070 -0.000000452 -0.000000525 20 6 -0.000000287 0.000002378 0.000000249 21 6 0.000000097 -0.000001866 0.000003848 22 6 0.000000377 -0.000002834 -0.000001857 23 6 -0.000000124 0.000001135 -0.000000172 24 6 0.000000084 -0.000000462 -0.000001146 25 6 -0.000000217 0.000000256 0.000005152 26 6 0.000000222 -0.000001381 -0.000001243 27 6 -0.000000106 0.000001219 -0.000000763 28 6 0.000000121 -0.000000641 -0.000000996 29 6 -0.000000177 0.000001955 -0.000000418 30 6 -0.000000066 0.000001026 -0.000000543 31 6 -0.000000304 0.000001752 -0.000000196 32 1 0.000000225 -0.000001342 -0.000002150 33 1 0.000000120 -0.000001495 0.000001432 34 1 0.000000266 -0.000002501 0.000000878 35 1 -0.000000158 0.000002075 -0.000002446 36 1 -0.000000088 0.000001587 -0.000002921 37 1 0.000000053 0.000000728 -0.000004107 38 1 -0.000000236 0.000001544 0.000001807 39 1 -0.000000370 0.000002958 0.000000638 40 1 0.000000194 -0.000001420 -0.000000854 41 1 -0.000000435 0.000003603 0.000000511 42 1 0.000000240 -0.000003025 0.000003437 43 1 0.000000511 -0.000003835 -0.000001999 44 1 -0.000000345 0.000001195 0.000006074 45 1 0.000000366 -0.000002682 -0.000001564 46 1 -0.000000202 0.000001917 -0.000000645 47 1 0.000000183 -0.000001384 -0.000001038 48 1 -0.000000381 0.000003240 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001643 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 0.000000011 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 22 23 24 25 26 27 87 DE= -2.36D-11 DEPred=-1.92D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 9.21D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00230 0.00318 0.00380 0.00487 Eigenvalues --- 0.00538 0.00991 0.01196 0.01434 0.01496 Eigenvalues --- 0.01796 0.01842 0.01994 0.02042 0.02062 Eigenvalues --- 0.02128 0.02149 0.02158 0.02170 0.02176 Eigenvalues --- 0.02188 0.02202 0.02207 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02278 0.02318 0.02481 Eigenvalues --- 0.02508 0.02776 0.02946 0.03852 0.04180 Eigenvalues --- 0.04770 0.04904 0.05140 0.05555 0.05593 Eigenvalues --- 0.05678 0.05822 0.05953 0.06223 0.06803 Eigenvalues --- 0.06858 0.08071 0.08911 0.09262 0.12366 Eigenvalues --- 0.12751 0.13795 0.15069 0.15795 0.15932 Eigenvalues --- 0.15996 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16053 0.16089 0.16269 0.16304 0.17144 Eigenvalues --- 0.17859 0.18753 0.19476 0.20349 0.21903 Eigenvalues --- 0.22489 0.22730 0.23148 0.23736 0.23901 Eigenvalues --- 0.24002 0.24271 0.24824 0.24951 0.24992 Eigenvalues --- 0.25048 0.25863 0.25924 0.26399 0.26783 Eigenvalues --- 0.27619 0.28512 0.28985 0.29692 0.30702 Eigenvalues --- 0.31686 0.32723 0.33475 0.34405 0.34448 Eigenvalues --- 0.34505 0.34531 0.34676 0.34812 0.35108 Eigenvalues --- 0.35370 0.35403 0.35463 0.35487 0.35508 Eigenvalues --- 0.35593 0.35737 0.35806 0.35922 0.36279 Eigenvalues --- 0.37328 0.41166 0.41764 0.42122 0.42403 Eigenvalues --- 0.42685 0.43185 0.44053 0.45415 0.45721 Eigenvalues --- 0.46435 0.46757 0.47268 0.47530 0.47655 Eigenvalues --- 0.47832 0.48602 0.49653 0.50879 0.51904 Eigenvalues --- 0.52975 0.54054 0.55388 0.56524 0.60755 Eigenvalues --- 0.61986 0.64997 1.25674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.72080848D-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: 1.02931 -0.02931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 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3.14050 D116 -0.00080 -0.00000 -0.00000 0.00000 0.00000 -0.00080 D117 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.688517D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712728 2.562052 2 9 0 -3.569342 -1.145711 1.730540 3 9 0 -7.009921 -1.112716 -1.440163 4 8 0 -0.873817 0.292688 -1.257336 5 7 0 -2.132553 2.040586 0.733023 6 7 0 1.550752 -1.017046 0.228920 7 7 0 -1.825369 2.744010 -0.379307 8 7 0 -3.487082 3.761022 0.754725 9 7 0 8.663326 0.924554 -1.671484 10 6 0 -1.561681 -0.208906 -0.138299 11 6 0 -0.886404 -1.561308 0.255632 12 6 0 -1.439516 0.801498 1.027110 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805047 -2.512139 -0.941755 15 6 0 0.478816 -1.382256 0.865496 16 6 0 -3.969024 -0.908905 0.460814 17 6 0 -3.519365 -0.240503 -1.770140 18 6 0 2.652606 -0.967578 1.054375 19 6 0 -5.304028 -1.136675 0.169140 20 6 0 -4.850822 -0.454921 -2.114216 21 6 0 -3.124120 2.658674 1.393075 22 6 0 2.404559 -1.314508 2.360299 23 6 0 -5.722124 -0.899992 -1.132114 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667977 3.763305 -0.322864 26 6 0 5.112976 -0.515800 1.274681 27 6 0 4.036582 -0.219760 -0.866598 28 6 0 6.325371 -0.133884 0.724839 29 6 0 5.244016 0.163753 -1.428395 30 6 0 6.398413 0.209062 -0.633941 31 6 0 7.646700 0.603397 -1.205777 32 1 0 -1.526327 -2.011772 1.020290 33 1 0 -0.381739 1.026955 1.184763 34 1 0 -1.860915 0.400210 1.948564 35 1 0 -0.152377 -2.098504 -1.711921 36 1 0 -1.796673 -2.676626 -1.370950 37 1 0 -0.403208 -3.478141 -0.625121 38 1 0 -1.073605 1.247770 -1.313415 39 1 0 -2.815784 0.099178 -2.521705 40 1 0 -5.988854 -1.485958 0.932597 41 1 0 -5.210558 -0.283227 -3.122436 42 1 0 -3.537361 2.281086 2.318025 43 1 0 3.087667 -1.359739 3.196364 44 1 0 -2.682486 4.530207 -1.085287 45 1 0 5.078443 -0.778197 2.326762 46 1 0 3.139419 -0.256328 -1.473945 47 1 0 7.217695 -0.099666 1.340642 48 1 0 5.299212 0.428909 -2.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074699 3.634816 6.201191 2.932762 0.000000 6 N 2.562362 5.337301 8.722392 3.130957 4.813519 7 N 5.929270 4.756346 6.548232 2.772249 1.351461 8 N 7.155211 5.003500 6.401661 4.786114 2.189777 9 N 9.352502 12.864600 15.806791 9.567020 11.116572 10 C 3.860812 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671448 2.970286 6.386006 2.407820 1.449870 13 C 5.017452 2.372145 4.139073 2.420148 2.919260 14 C 3.916592 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307278 16 C 5.229543 1.352045 3.591979 3.738471 3.485142 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261116 9.980392 4.400902 5.661277 19 C 6.536949 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660827 21 C 5.958096 3.845185 6.111471 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139855 5.872824 23 C 7.497995 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642540 11.141734 5.201622 6.621353 25 C 7.071421 5.396977 6.623928 4.017142 2.090296 26 C 4.702048 8.717067 12.437497 6.550302 7.702350 27 C 4.977345 8.090278 11.097369 4.952504 6.762113 28 C 6.077176 9.997029 13.545308 7.479257 8.732975 29 C 6.294782 9.453511 12.320248 6.121582 7.912522 30 C 6.766916 10.333554 13.497427 7.299380 8.831786 31 C 8.191442 11.725227 14.758609 8.526336 10.072648 32 H 2.767059 2.329899 6.077165 3.305130 4.107510 33 H 3.269227 3.896045 7.443200 2.597141 2.072888 34 H 3.415771 2.314331 6.347022 3.356147 2.059651 35 H 4.385581 4.943077 6.933365 2.538685 5.199126 36 H 4.784626 3.886554 5.443213 3.111494 5.176060 37 H 3.822166 4.584079 7.064573 3.852313 5.940668 38 H 5.207315 4.606855 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850860 40 H 6.938576 2.570315 2.609957 5.841488 5.229474 41 H 8.361062 5.195079 2.599193 4.755796 5.453328 42 H 5.865795 3.476938 6.140078 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185412 6.699325 44 H 8.004504 6.397768 7.120057 4.610580 3.131596 45 H 4.432605 8.676102 12.666103 7.030075 7.904682 46 H 4.910274 7.487804 10.185463 4.056403 6.159562 47 H 6.775011 10.844649 14.532179 8.507409 9.611296 48 H 7.118726 9.942341 12.448710 6.294211 8.255007 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963201 2.254247 0.000000 9 N 7.613807 10.723472 12.710800 0.000000 10 C 3.236538 2.974446 4.501665 10.401257 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589695 2.429041 3.609086 10.457770 1.547261 13 C 4.676622 3.424645 4.417046 11.843393 1.535092 14 C 3.025818 5.383726 7.030214 10.099180 2.554001 15 C 1.299098 4.887215 6.495685 8.873772 2.558903 16 C 5.525703 4.317968 4.703920 12.941581 2.577641 17 C 5.505029 3.702885 4.731616 12.238670 2.548810 18 C 1.377645 5.990291 7.755335 6.865801 4.445027 19 C 6.856085 5.240380 5.256581 14.238102 3.867873 20 C 6.840060 4.732487 5.278711 13.591584 3.844895 21 C 6.059752 2.198949 1.324540 12.302136 3.606846 22 C 2.315221 6.470649 7.940422 7.774370 4.816265 23 C 7.400056 5.387965 5.502784 14.510722 4.332961 24 C 2.454967 6.712604 8.607653 5.395741 5.558477 25 C 6.399523 1.323683 1.353564 11.759069 4.127519 26 C 3.746239 7.842364 9.618865 4.833165 6.829476 27 C 2.831109 6.586642 8.664920 4.833638 5.645449 28 C 4.880870 8.714125 10.557245 3.511223 7.934496 29 C 4.216774 7.598323 9.692184 3.511351 6.936911 30 C 5.074218 8.609378 10.595651 2.591960 7.986455 31 C 6.468753 9.746043 11.737770 1.163423 9.305569 32 H 3.329288 4.966463 6.102478 10.940598 2.143339 33 H 2.970875 2.734714 4.159713 9.485875 2.161044 34 H 4.074955 3.303581 3.919787 11.141783 2.194439 35 H 2.799475 5.293837 7.179042 9.319717 2.834256 36 H 4.064362 5.510669 6.987080 11.066634 2.768446 37 H 3.256430 6.387341 7.988725 10.133145 3.502421 38 H 3.794131 1.917405 4.051976 9.748872 1.934172 39 H 5.280013 3.544845 4.959308 11.540108 2.710778 40 H 7.586876 6.078514 5.815609 15.075748 4.730490 41 H 7.581912 5.305509 5.861629 14.001737 4.714329 42 H 6.413340 3.228129 2.153288 12.907870 4.017076 43 H 3.359356 7.332401 8.683958 7.746090 5.836166 44 H 7.100666 2.103225 2.150503 11.919387 4.961066 45 H 4.111276 8.209225 9.820592 5.633535 7.105763 46 H 2.449960 5.903336 8.063286 5.652172 4.887386 47 H 5.847372 9.634403 11.394756 3.494535 8.903743 48 H 4.845005 7.779953 9.937722 3.494976 7.277164 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915310 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586043 6.197381 4.758093 2.438752 23 C 5.074185 5.089012 2.797976 5.178117 6.532586 24 C 4.943059 5.585574 7.055354 5.333667 3.585249 25 C 5.644480 3.479058 4.239463 6.575312 6.147463 26 C 6.174473 6.688178 8.337500 6.627289 4.732190 27 C 5.224457 5.883600 7.089639 5.357427 4.124227 28 C 7.366641 7.826863 9.445987 7.699122 5.980001 29 C 6.587400 7.148834 8.359962 6.632374 5.509919 30 C 7.549445 8.033879 9.461545 7.706460 6.310486 31 C 8.923874 9.358651 10.762276 9.011564 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751626 39 H 3.767403 3.870588 2.131180 3.654899 4.951987 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873429 3.944151 6.408332 5.626686 43 H 4.947907 5.465528 7.199474 5.797006 3.498508 44 H 6.490803 4.462114 5.036967 7.289720 6.982592 45 H 6.362566 6.831422 8.593217 6.950195 4.863821 46 H 4.571834 5.323619 6.260981 4.575011 3.717460 47 H 8.306026 8.709633 10.421896 8.682957 6.876285 48 H 7.049860 7.605356 8.620294 6.947991 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826401 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782934 4.308988 6.828981 4.544743 4.997706 22 C 6.662966 7.301157 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810364 1.470278 9.276802 9.178482 25 C 4.912883 4.341653 7.251665 5.585753 5.076139 26 C 9.126863 9.157731 2.511187 10.493889 10.524524 27 C 8.144119 7.609806 2.482893 9.442484 8.977628 28 C 10.326903 10.156530 3.780587 11.685774 11.535623 29 C 9.465718 8.779354 3.762906 10.747301 10.137005 30 C 10.484850 9.992767 4.273870 11.806909 11.365623 31 C 11.831721 11.212122 5.702387 13.139239 12.575109 32 H 2.737900 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633513 5.471903 5.749080 34 H 2.893321 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846059 4.098696 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022758 2.899189 4.939518 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716397 4.803315 7.103965 4.406803 5.371748 43 H 7.581779 8.340967 2.220628 8.923811 9.593778 44 H 5.799098 4.891734 7.954055 6.368644 5.532800 45 H 9.238804 9.539183 2.745819 10.610351 10.881962 46 H 7.395885 6.665387 2.671192 8.646765 8.018313 47 H 11.250406 11.179502 4.655670 12.619087 12.558318 48 H 9.814882 8.872304 4.630204 11.040468 10.194967 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078416 8.855041 0.000000 24 C 7.826006 2.538496 9.812602 0.000000 25 C 2.091106 7.662517 5.632853 7.949312 0.000000 26 C 8.828423 3.025231 11.105839 1.403814 9.022534 27 C 8.041589 3.778206 9.785988 1.403238 7.817388 28 C 9.876122 4.409236 12.213817 2.425990 9.857285 29 C 9.176656 4.960038 11.021595 2.426899 8.762340 30 C 10.039324 5.218966 12.181363 2.803782 9.743143 31 C 11.268928 6.623843 13.453291 4.232318 10.823913 32 H 4.950250 4.211136 4.844957 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666668 3.871360 34 H 2.646680 4.615631 5.107841 6.067941 4.137770 35 H 6.411162 4.871914 5.726665 4.901803 6.528287 36 H 6.153647 5.781689 4.315395 6.398607 6.582580 37 H 7.009777 4.634393 5.932517 5.354972 7.593357 38 H 3.677003 5.670896 5.123912 5.636892 3.138651 39 H 4.687387 7.285908 3.372849 7.435454 4.275813 40 H 5.059320 8.515698 2.162760 9.990761 6.337126 41 H 5.779087 9.440018 2.145572 9.850990 5.538659 42 H 1.081144 6.945250 5.176477 8.215610 3.150730 43 H 7.614840 1.080596 9.826470 2.948716 8.471008 44 H 3.136871 8.480022 6.223235 8.510761 1.081498 45 H 8.942365 2.727344 11.341556 2.165877 9.362306 46 H 7.479904 4.044897 8.891462 2.147419 7.155996 47 H 10.703473 5.067723 13.198256 3.408812 10.743198 48 H 9.535021 5.902241 11.182562 3.410022 8.901844 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707896 5.028314 6.822346 6.262814 7.067326 34 H 7.066000 6.564295 8.294458 7.870185 8.655771 35 H 6.256891 4.668150 7.194355 5.858263 7.028496 36 H 7.707904 6.349600 8.765013 7.592256 8.719507 37 H 6.543164 5.512449 7.634148 6.767553 7.736768 38 H 6.934133 5.335475 7.797967 6.410979 7.574408 39 H 8.812264 7.056630 9.703354 8.133873 9.406230 40 H 11.149388 10.264001 12.389972 11.596258 12.600457 41 H 11.223372 9.518531 12.161475 10.600363 11.882894 42 H 9.150927 8.588403 10.278317 9.779128 10.570099 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581277 8.231396 10.303969 9.056107 10.066714 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387485 3.251307 0.000000 34 H 10.019276 2.606012 1.778809 0.000000 35 H 8.269344 3.059450 4.267538 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044176 2.473664 4.855104 4.877537 1.774104 38 H 8.744742 4.034321 2.601602 3.461029 3.493568 39 H 10.556964 4.320248 4.530260 4.581016 3.546731 40 H 13.959454 4.494254 6.149639 4.650774 6.436859 41 H 13.029534 5.807203 6.601972 6.115737 5.556076 42 H 11.845465 4.914978 3.579815 2.546501 6.846853 43 H 6.634570 5.142897 4.666865 5.398415 5.927472 44 H 11.051083 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863133 7.048855 6.739113 46 H 4.596370 5.574224 4.595008 6.094912 3.779704 47 H 2.676302 8.956377 7.684073 9.112662 8.223834 48 H 2.676193 8.049180 6.786263 8.418477 6.057715 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420081 7.187053 4.508347 5.357648 4.703175 43 H 6.815521 5.592637 6.667338 8.347185 9.355416 44 H 7.266684 8.339094 3.662640 4.659944 7.155289 45 H 8.033948 6.786148 7.429880 9.305710 11.177195 46 H 5.498496 4.863207 4.476343 6.057114 9.519916 47 H 9.759727 8.564839 8.809385 10.753045 13.285377 48 H 7.824545 7.156756 6.530062 8.121806 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485545 7.610393 0.000000 44 H 5.806054 4.167960 9.290784 0.000000 45 H 11.653424 9.142831 2.248908 10.002662 0.000000 46 H 8.511191 8.086835 4.799165 7.546956 4.298551 47 H 13.206598 11.058684 4.699853 11.195287 2.451375 48 H 10.553508 10.223804 6.348142 9.081318 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797949508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000490 -0.000003103 -0.000002179 2 9 0.000000276 -0.000002310 -0.000000786 3 9 -0.000000129 0.000001466 -0.000000246 4 8 -0.000000182 0.000001456 0.000000620 5 7 0.000000057 -0.000001034 0.000002905 6 7 -0.000000004 -0.000000247 -0.000001466 7 7 -0.000000167 0.000000442 0.000003727 8 7 0.000000006 -0.000001149 0.000005207 9 7 -0.000000265 0.000002395 0.000000000 10 6 0.000000037 0.000000102 0.000000050 11 6 0.000000167 -0.000000395 -0.000001680 12 6 0.000000151 -0.000001352 0.000001292 13 6 -0.000000023 0.000000438 0.000000005 14 6 -0.000000029 0.000001104 -0.000002858 15 6 0.000000067 -0.000001103 -0.000001572 16 6 0.000000077 -0.000000774 -0.000000359 17 6 -0.000000305 0.000002020 0.000000237 18 6 0.000000302 -0.000001213 -0.000001279 19 6 0.000000044 -0.000000450 -0.000000558 20 6 -0.000000290 0.000002367 0.000000275 21 6 -0.000000027 -0.000001802 0.000003853 22 6 0.000000327 -0.000002860 -0.000001819 23 6 -0.000000131 0.000001125 -0.000000189 24 6 0.000000094 -0.000000467 -0.000001158 25 6 -0.000000197 0.000000243 0.000005165 26 6 0.000000289 -0.000001370 -0.000001226 27 6 -0.000000090 0.000001229 -0.000000805 28 6 0.000000101 -0.000000626 -0.000001110 29 6 -0.000000061 0.000001958 -0.000000350 30 6 -0.000000039 0.000001037 -0.000000575 31 6 -0.000000385 0.000001712 -0.000000140 32 1 0.000000226 -0.000001345 -0.000002130 33 1 0.000000136 -0.000001505 0.000001439 34 1 0.000000238 -0.000002507 0.000000887 35 1 -0.000000161 0.000002077 -0.000002446 36 1 -0.000000093 0.000001589 -0.000002922 37 1 0.000000053 0.000000727 -0.000004108 38 1 -0.000000260 0.000001559 0.000001813 39 1 -0.000000350 0.000002973 0.000000651 40 1 0.000000202 -0.000001421 -0.000000852 41 1 -0.000000429 0.000003602 0.000000530 42 1 0.000000224 -0.000003044 0.000003448 43 1 0.000000512 -0.000003825 -0.000002025 44 1 -0.000000334 0.000001199 0.000006085 45 1 0.000000343 -0.000002682 -0.000001564 46 1 -0.000000239 0.000001916 -0.000000659 47 1 0.000000169 -0.000001381 -0.000001037 48 1 -0.000000397 0.000003234 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000031 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 22 23 24 25 26 27 28 88 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00225 0.00331 0.00371 0.00465 Eigenvalues --- 0.00532 0.00980 0.01203 0.01436 0.01494 Eigenvalues --- 0.01795 0.01832 0.01991 0.02044 0.02062 Eigenvalues --- 0.02128 0.02150 0.02158 0.02170 0.02176 Eigenvalues --- 0.02188 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02315 0.02478 Eigenvalues --- 0.02507 0.02823 0.02952 0.03893 0.04732 Eigenvalues --- 0.04777 0.04917 0.05140 0.05563 0.05605 Eigenvalues --- 0.05675 0.05824 0.05956 0.06230 0.06791 Eigenvalues --- 0.06985 0.08081 0.08923 0.09271 0.12329 Eigenvalues --- 0.13315 0.13938 0.15109 0.15794 0.15930 Eigenvalues --- 0.15996 0.16005 0.16006 0.16008 0.16013 Eigenvalues --- 0.16054 0.16088 0.16261 0.16321 0.17161 Eigenvalues --- 0.17859 0.18684 0.19888 0.20385 0.21903 Eigenvalues --- 0.22507 0.22727 0.23093 0.23684 0.23894 Eigenvalues --- 0.24031 0.24272 0.24825 0.24978 0.25002 Eigenvalues --- 0.25051 0.25852 0.25903 0.26408 0.26846 Eigenvalues --- 0.27615 0.28510 0.28980 0.29736 0.30670 Eigenvalues --- 0.31697 0.32775 0.33464 0.34419 0.34450 Eigenvalues --- 0.34509 0.34536 0.34677 0.34819 0.35102 Eigenvalues --- 0.35369 0.35403 0.35464 0.35488 0.35508 Eigenvalues --- 0.35593 0.35732 0.35808 0.35921 0.36272 Eigenvalues --- 0.37329 0.41144 0.41866 0.42099 0.42411 Eigenvalues --- 0.42696 0.43192 0.44209 0.45420 0.45672 Eigenvalues --- 0.46423 0.46754 0.47221 0.47530 0.47664 Eigenvalues --- 0.47830 0.48603 0.49695 0.50649 0.51906 Eigenvalues --- 0.52975 0.54066 0.55327 0.56545 0.60859 Eigenvalues --- 0.61981 0.65016 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.02308836D-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= 4.84438682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 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D11 1.10625 -0.00000 0.00000 -0.00001 -0.00001 1.10624 D12 -3.11926 -0.00000 0.00000 -0.00001 -0.00001 -3.11927 D13 2.12815 -0.00000 0.00000 -0.00001 -0.00001 2.12814 D14 -2.06779 -0.00000 0.00000 -0.00001 -0.00001 -2.06779 D15 -0.01012 -0.00000 0.00000 -0.00001 -0.00001 -0.01012 D16 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D17 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D18 -3.11554 -0.00000 0.00000 0.00000 0.00000 -3.11554 D19 0.03288 -0.00000 0.00000 0.00000 0.00000 0.03288 D20 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D21 -3.12062 0.00000 0.00000 -0.00000 -0.00000 -3.12062 D22 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D23 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D24 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D25 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 -0.00000 0.00000 0.00000 0.00000 0.00680 D27 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92506 -0.00000 0.00000 -0.00001 -0.00001 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00001 -0.00001 1.24619 D32 -2.98928 -0.00000 0.00000 -0.00001 -0.00001 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00001 -0.00001 -2.99516 D34 -0.82388 -0.00000 0.00000 -0.00001 -0.00001 -0.82389 D35 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D36 1.17114 -0.00000 0.00000 -0.00001 -0.00001 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00001 -0.00001 -2.94079 D38 -0.89308 -0.00000 0.00000 -0.00001 -0.00001 -0.89308 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92646 -0.00000 0.00000 -0.00001 -0.00001 1.92645 D64 -1.24649 -0.00000 0.00000 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0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00000 -0.00002 -0.00002 -3.12381 D90 0.01808 0.00000 0.00000 -0.00002 -0.00002 0.01806 D91 0.01640 -0.00000 0.00000 -0.00002 -0.00002 0.01638 D92 -3.12491 -0.00000 0.00000 -0.00002 -0.00002 -3.12493 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.097444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751868 -1.712702 2.562059 2 9 0 -3.569351 -1.145729 1.730531 3 9 0 -7.009911 -1.112725 -1.440192 4 8 0 -0.873814 0.292704 -1.257319 5 7 0 -2.132569 2.040585 0.733041 6 7 0 1.550755 -1.017041 0.228921 7 7 0 -1.825373 2.744021 -0.379278 8 7 0 -3.487107 3.761014 0.754739 9 7 0 8.663335 0.924511 -1.671508 10 6 0 -1.561683 -0.208899 -0.138289 11 6 0 -0.886402 -1.561300 0.255638 12 6 0 -1.439530 0.801499 1.027126 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805041 -2.512128 -0.941752 15 6 0 0.478819 -1.382244 0.865500 16 6 0 -3.969026 -0.908915 0.460805 17 6 0 -3.519357 -0.240492 -1.770142 18 6 0 2.652609 -0.967567 1.054375 19 6 0 -5.304028 -1.136689 0.169121 20 6 0 -4.850811 -0.454913 -2.114227 21 6 0 -3.124148 2.658662 1.393085 22 6 0 2.404563 -1.314485 2.360303 23 6 0 -5.722116 -0.899997 -1.132135 24 6 0 3.949588 -0.565399 0.490615 25 6 0 -2.667988 3.763311 -0.322838 26 6 0 5.112977 -0.515773 1.274680 27 6 0 4.036591 -0.219793 -0.866611 28 6 0 6.325373 -0.133869 0.724833 29 6 0 5.244027 0.163708 -1.428413 30 6 0 6.398420 0.209041 -0.633955 31 6 0 7.646708 0.603364 -1.205796 32 1 0 -1.526322 -2.011768 1.020295 33 1 0 -0.381755 1.026959 1.184789 34 1 0 -1.860934 0.400204 1.948575 35 1 0 -0.152374 -2.098487 -1.711918 36 1 0 -1.796667 -2.676618 -1.370946 37 1 0 -0.403197 -3.478128 -0.625122 38 1 0 -1.073603 1.247786 -1.313392 39 1 0 -2.815774 0.099199 -2.521700 40 1 0 -5.988855 -1.485982 0.932570 41 1 0 -5.210542 -0.283212 -3.122448 42 1 0 -3.537400 2.281064 2.318026 43 1 0 3.087671 -1.359710 3.196367 44 1 0 -2.682490 4.530220 -1.085254 45 1 0 5.078439 -0.778142 2.326768 46 1 0 3.139431 -0.256379 -1.473961 47 1 0 7.217694 -0.099632 1.340639 48 1 0 5.299227 0.428837 -2.478933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436872 0.000000 3 F 8.753468 4.678892 0.000000 4 O 4.610005 4.273436 6.297647 0.000000 5 N 5.074687 3.634822 6.201192 2.932761 0.000000 6 N 2.562362 5.337310 8.722391 3.130955 4.813532 7 N 5.929251 4.756355 6.548241 2.772251 1.351461 8 N 7.155200 5.003505 6.401656 4.786111 2.189776 9 N 9.352502 12.864617 15.806786 9.567024 11.116610 10 C 3.860805 2.898426 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671437 2.970289 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916598 4.080386 6.380218 2.823366 5.029360 15 C 1.749877 4.146311 7.840277 3.023480 4.307279 16 C 5.229549 1.352045 3.591979 3.738472 3.485145 17 C 6.259291 3.616167 3.612980 2.747031 3.659566 18 C 2.537943 6.261128 9.980393 4.400895 5.661287 19 C 6.536958 2.333921 2.345315 4.868746 4.524515 20 C 7.405383 4.111147 2.355579 4.136391 4.660825 21 C 5.958089 3.845188 6.111463 4.205521 1.341979 22 C 1.711924 6.009387 10.154643 5.139844 5.872822 23 C 7.498001 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642553 11.141733 5.201618 6.621372 25 C 7.071404 5.396986 6.623934 4.017141 2.090296 26 C 4.702048 8.717079 12.437496 6.550292 7.702356 27 C 4.977345 8.090294 11.097366 4.952514 6.762155 28 C 6.077176 9.997042 13.545305 7.479251 8.732989 29 C 6.294782 9.453528 12.320244 6.121592 7.912567 30 C 6.766916 10.333570 13.497424 7.299382 8.831818 31 C 8.191442 11.725243 14.758604 8.526340 10.072684 32 H 2.767061 2.329899 6.077173 3.305130 4.107508 33 H 3.269207 3.896046 7.443200 2.597142 2.072888 34 H 3.415767 2.314333 6.347019 3.356147 2.059651 35 H 4.385586 4.943069 6.933352 2.538687 5.199127 36 H 4.784631 3.886539 5.443204 3.111502 5.176060 37 H 3.822176 4.584072 7.064570 3.852315 5.940668 38 H 5.207298 4.606858 6.389667 0.977365 2.436766 39 H 6.469595 4.494351 4.497689 2.325362 3.850855 40 H 6.938587 2.570314 2.609957 5.841488 5.229478 41 H 8.361064 5.195079 2.599193 4.755796 5.453325 42 H 5.865794 3.476936 6.140060 4.881738 2.131563 43 H 2.446002 6.819854 11.113949 6.185399 6.699320 44 H 8.004485 6.397778 7.120069 4.610581 3.131596 45 H 4.432605 8.676111 12.666103 7.030058 7.904671 46 H 4.910275 7.487822 10.185461 4.056423 6.159618 47 H 6.775011 10.844662 14.532176 8.507399 9.611302 48 H 7.118726 9.942360 12.448706 6.294228 8.255065 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963215 2.254247 0.000000 9 N 7.613806 10.723501 12.710849 0.000000 10 C 3.236542 2.974449 4.501664 10.401268 0.000000 11 C 2.497331 4.452031 5.944729 10.054383 1.562104 12 C 3.589711 2.429041 3.609086 10.457803 1.547261 13 C 4.676624 3.424652 4.417043 11.843398 1.535092 14 C 3.025811 5.383731 7.030212 10.099167 2.554001 15 C 1.299097 4.887212 6.495687 8.873772 2.558902 16 C 5.525707 4.317977 4.703922 12.941590 2.577641 17 C 5.505027 3.702891 4.731608 12.238666 2.548810 18 C 1.377645 5.990291 7.755346 6.865801 4.445029 19 C 6.856088 5.240390 5.256581 14.238107 3.867873 20 C 6.840057 4.732495 5.278703 13.591577 3.844895 21 C 6.059769 2.198949 1.324540 12.302186 3.606843 22 C 2.315221 6.470636 7.940422 7.774370 4.816262 23 C 7.400056 5.387975 5.502780 14.510719 4.332961 24 C 2.454968 6.712612 8.607675 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759106 4.127520 26 C 3.746239 7.842356 9.618872 4.833165 6.829476 27 C 2.831109 6.586677 8.664967 4.833637 5.645462 28 C 4.880871 8.714126 10.557262 3.511223 7.934498 29 C 4.216774 7.598363 9.692238 3.511351 6.936926 30 C 5.074218 8.609400 10.595690 2.591959 7.986463 31 C 6.468753 9.746070 11.737815 1.163423 9.305579 32 H 3.329288 4.966465 6.102477 10.940596 2.143340 33 H 2.970895 2.734711 4.159713 9.485915 2.161044 34 H 4.074975 3.303581 3.919787 11.141820 2.194438 35 H 2.799470 5.293840 7.179039 9.319704 2.834255 36 H 4.064358 5.510677 6.987076 11.066622 2.768446 37 H 3.256419 6.387345 7.988724 10.133122 3.502421 38 H 3.794131 1.917406 4.051973 9.748883 1.934172 39 H 5.280008 3.544848 4.959297 11.540100 2.710778 40 H 7.586881 6.078525 5.815612 15.075755 4.730490 41 H 7.581907 5.305515 5.861619 14.001725 4.714329 42 H 6.413360 3.228129 2.153288 12.907927 4.017072 43 H 3.359356 7.332385 8.683955 7.746090 5.836162 44 H 7.100671 2.103225 2.150503 11.919420 4.961069 45 H 4.111276 8.209199 9.820581 5.633535 7.105756 46 H 2.449960 5.903390 8.063347 5.652171 4.887407 47 H 5.847372 9.634394 11.394764 3.494535 8.903742 48 H 4.845005 7.780010 9.937792 3.494975 7.277183 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814218 4.491229 17 C 3.575020 3.638149 1.397087 3.635116 4.922969 18 C 3.676289 4.458244 5.915311 4.280834 2.221035 19 C 4.438829 4.407617 2.451930 4.833916 5.829799 20 C 4.749410 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533954 3.634693 6.129176 5.439545 22 C 3.914202 4.586043 6.197382 4.758095 2.438752 23 C 5.074187 5.089012 2.797976 5.178111 6.532588 24 C 4.943059 5.585593 7.055357 5.333660 3.585250 25 C 5.644481 3.479057 4.239467 6.575314 6.147461 26 C 6.174473 6.688186 8.337500 6.627288 4.732190 27 C 5.224456 5.883637 7.089646 5.357411 4.124227 28 C 7.366641 7.826877 9.445988 7.699119 5.980002 29 C 6.587400 7.148872 8.359970 6.632357 5.509920 30 C 7.549445 8.033907 9.461550 7.706449 6.310486 31 C 8.923874 9.358681 10.762280 9.011552 7.720851 32 H 1.094130 2.814614 2.635030 2.149473 2.107333 33 H 2.795903 1.092967 3.466966 4.150480 2.578138 34 H 2.768257 1.089811 2.828831 4.236812 3.134424 35 H 2.167635 4.191545 3.542458 1.090975 2.748544 36 H 2.172163 4.239763 2.695886 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732651 3.787769 3.751619 39 H 3.767405 3.870586 2.131180 3.654902 4.951984 40 H 5.147713 5.092924 3.427759 5.606959 6.468854 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873430 3.944141 6.408325 5.626693 43 H 4.947907 5.465527 7.199475 5.797009 3.498508 44 H 6.490804 4.462114 5.036973 7.289723 6.982589 45 H 6.362566 6.831417 8.593212 6.950200 4.863821 46 H 4.571833 5.323667 6.260992 4.574988 3.717460 47 H 8.306026 8.709642 10.421895 8.682956 6.876285 48 H 7.049860 7.605404 8.620304 6.947970 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648445 6.826398 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161138 2.425675 0.000000 21 C 3.782931 4.308978 6.828997 4.544739 4.997695 22 C 6.662973 7.301154 1.373800 8.015937 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810361 1.470278 9.276807 9.178477 25 C 4.912890 4.341654 7.251667 5.585762 5.076141 26 C 9.126869 9.157724 2.511187 10.493893 10.524518 27 C 8.144128 7.609806 2.482894 9.442489 8.977625 28 C 10.326909 10.156524 3.780587 11.685779 11.535616 29 C 9.465728 8.779354 3.762907 10.747307 10.137001 30 C 10.484859 9.992763 4.273870 11.806914 11.365617 31 C 11.831729 11.212118 5.702387 13.139244 12.575102 32 H 2.737904 3.859553 4.307549 3.970053 4.827137 33 H 4.140081 4.492505 3.633526 5.471903 5.749080 34 H 2.893320 4.121857 4.800257 4.169339 5.116341 35 H 4.550015 3.846051 4.098694 5.568024 4.993846 36 H 3.346525 3.010271 5.347812 4.128530 3.849187 37 H 4.527166 4.637220 4.296694 5.489199 5.580191 38 H 4.022761 2.899191 4.939511 5.077407 4.219932 39 H 3.352852 1.084094 6.620386 3.867731 2.148128 40 H 2.152971 3.867081 8.657858 1.083443 3.411923 41 H 3.843509 2.165794 8.929913 3.401703 1.084157 42 H 3.716388 4.803300 7.103988 4.406791 5.371731 43 H 7.581787 8.340964 2.220627 8.923820 9.593778 44 H 5.799108 4.891739 7.954053 6.368655 5.532807 45 H 9.238806 9.539174 2.745818 10.610354 10.881955 46 H 7.395896 6.665391 2.671192 8.646772 8.018312 47 H 11.250411 11.179494 4.655670 12.619091 12.558310 48 H 9.814894 8.872306 4.630204 11.040474 10.194965 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078408 8.855045 0.000000 24 C 7.826032 2.538496 9.812601 0.000000 25 C 2.091106 7.662507 5.632860 7.949324 0.000000 26 C 8.828437 3.025232 11.105838 1.403814 9.022530 27 C 8.041637 3.778206 9.785988 1.403238 7.817428 28 C 9.876145 4.409236 12.213815 2.425990 9.857290 29 C 9.176710 4.960038 11.021595 2.426899 8.762386 30 C 10.039365 5.218966 12.181361 2.803782 9.743171 31 C 11.268975 6.623843 13.453289 4.232318 10.823947 32 H 4.950247 4.211137 4.844964 5.688421 6.038125 33 H 3.197900 3.824625 6.131946 4.666692 3.871359 34 H 2.646680 4.615641 5.107839 6.067966 4.137770 35 H 6.411159 4.871916 5.726653 4.901797 6.528287 36 H 6.153640 5.781691 4.315387 6.398602 6.582584 37 H 7.009774 4.634396 5.932514 5.354960 7.593359 38 H 3.677000 5.670882 5.123915 5.636891 3.138650 39 H 4.687375 7.285901 3.372849 7.435446 4.275809 40 H 5.059318 8.515709 2.162760 9.990769 6.337136 41 H 5.779074 9.440016 2.145572 9.850982 5.538659 42 H 1.081144 6.945263 5.176461 8.215643 3.150730 43 H 7.614844 1.080596 9.826475 2.948716 8.470995 44 H 3.136871 8.480008 6.223245 8.510768 1.081498 45 H 8.942362 2.727344 11.341555 2.165877 9.362283 46 H 7.479963 4.044898 8.891463 2.147420 7.156054 47 H 10.703488 5.067723 13.198254 3.408812 10.743193 48 H 9.535088 5.902241 11.182561 3.410022 8.901908 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402085 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810507 6.141465 8.078546 7.521070 8.394645 33 H 5.707905 5.028362 6.822364 6.262863 7.067362 34 H 7.066017 6.564334 8.294480 7.870226 8.655804 35 H 6.256891 4.668133 7.194351 5.858246 7.028485 36 H 7.707903 6.349586 8.765010 7.592241 8.719498 37 H 6.543162 5.512421 7.634140 6.767524 7.736749 38 H 6.934121 5.335493 7.797960 6.410998 7.574415 39 H 8.812252 7.056627 9.703343 8.133869 9.406223 40 H 11.149396 10.264009 12.389979 11.596265 12.600465 41 H 11.223363 9.518524 12.161464 10.600354 11.882884 42 H 9.150951 8.588455 10.278349 9.779185 10.570147 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581266 8.231433 10.303968 9.056150 10.066737 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387524 3.251301 0.000000 34 H 10.019311 2.606008 1.778809 0.000000 35 H 8.269332 3.059451 4.267545 4.749931 0.000000 36 H 9.998144 2.496626 4.717016 4.526608 1.776005 37 H 9.044154 2.473665 4.855106 4.877537 1.774104 38 H 8.744752 4.034321 2.601601 3.461028 3.493570 39 H 10.556956 4.320254 4.530259 4.581012 3.546727 40 H 13.959462 4.494258 6.149639 4.650774 6.436846 41 H 13.029523 5.807211 6.601971 6.115734 5.556067 42 H 11.845518 4.914973 3.579819 2.546501 6.846848 43 H 6.634570 5.142898 4.666857 5.398424 5.927474 44 H 11.051112 6.969051 4.766478 5.190001 7.122777 45 H 4.580783 6.844821 5.863124 7.048860 6.739118 46 H 4.596370 5.574222 4.595069 6.094958 3.779679 47 H 2.676301 8.956378 7.684083 9.112679 8.223834 48 H 2.676192 8.049178 6.786322 8.418524 6.057692 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990875 4.822595 0.000000 39 H 3.173008 4.713259 2.411310 0.000000 40 H 4.929325 6.131446 6.056199 4.951083 0.000000 41 H 4.522245 6.289252 4.767694 2.498410 4.300650 42 H 6.420069 7.187047 4.508344 5.357632 4.703165 43 H 6.815523 5.592641 6.667321 8.347177 9.355429 44 H 7.266692 8.339097 3.662641 4.659944 7.155302 45 H 8.033952 6.786156 7.429857 9.305696 11.177202 46 H 5.498476 4.863169 4.476377 6.057116 9.519923 47 H 9.759726 8.564837 8.809372 10.753031 13.285385 48 H 7.824525 7.156719 6.530094 8.121806 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242890 0.000000 43 H 10.485543 7.610407 0.000000 44 H 5.806060 4.167960 9.290766 0.000000 45 H 11.653414 9.142839 2.248907 10.002631 0.000000 46 H 8.511186 8.086895 4.799166 7.547012 4.298550 47 H 13.206586 11.058710 4.699853 11.195273 2.451375 48 H 10.553501 10.223871 6.348143 9.081382 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792716812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2328 1686. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000320 -0.000003196 -0.000001943 2 9 0.000000309 -0.000002280 -0.000000828 3 9 -0.000000234 0.000001440 -0.000000266 4 8 -0.000000195 0.000001550 0.000000602 5 7 -0.000000036 -0.000000940 0.000002993 6 7 0.000000216 -0.000000206 -0.000001198 7 7 -0.000000176 0.000000239 0.000003783 8 7 -0.000000133 -0.000001064 0.000005339 9 7 -0.000000238 0.000002406 0.000000006 10 6 -0.000000115 0.000000026 0.000000091 11 6 -0.000000013 -0.000000339 -0.000001700 12 6 0.000000065 -0.000001344 0.000001350 13 6 -0.000000114 0.000000428 -0.000000023 14 6 -0.000000037 0.000001101 -0.000002859 15 6 0.000000419 -0.000001065 -0.000001746 16 6 0.000000168 -0.000000735 -0.000000512 17 6 -0.000000137 0.000001986 0.000000476 18 6 0.000000035 -0.000001199 -0.000001773 19 6 0.000000135 -0.000000454 -0.000000458 20 6 -0.000000277 0.000002395 0.000000201 21 6 0.000000223 -0.000001994 0.000003822 22 6 0.000000469 -0.000002803 -0.000001938 23 6 -0.000000108 0.000001149 -0.000000152 24 6 0.000000054 -0.000000481 -0.000001111 25 6 -0.000000172 0.000000310 0.000005037 26 6 0.000000042 -0.000001420 -0.000001267 27 6 -0.000000140 0.000001196 -0.000000661 28 6 0.000000139 -0.000000697 -0.000000764 29 6 -0.000000422 0.000001932 -0.000000522 30 6 -0.000000106 0.000001024 -0.000000556 31 6 -0.000000081 0.000001811 -0.000000298 32 1 0.000000219 -0.000001339 -0.000002155 33 1 0.000000108 -0.000001490 0.000001428 34 1 0.000000290 -0.000002495 0.000000871 35 1 -0.000000158 0.000002070 -0.000002440 36 1 -0.000000075 0.000001587 -0.000002913 37 1 0.000000055 0.000000731 -0.000004102 38 1 -0.000000208 0.000001526 0.000001782 39 1 -0.000000397 0.000002942 0.000000623 40 1 0.000000177 -0.000001420 -0.000000857 41 1 -0.000000445 0.000003605 0.000000486 42 1 0.000000271 -0.000002990 0.000003375 43 1 0.000000518 -0.000003845 -0.000001932 44 1 -0.000000354 0.000001210 0.000006055 45 1 0.000000412 -0.000002674 -0.000001575 46 1 -0.000000142 0.000001927 -0.000000608 47 1 0.000000228 -0.000001383 -0.000001023 48 1 -0.000000359 0.000003264 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001645 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 0.000000048 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 22 23 24 25 26 27 28 89 DE= -4.55D-13 DEPred=-3.10D-12 R= 1.47D-01 Trust test= 1.47D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00231 0.00329 0.00345 0.00480 Eigenvalues --- 0.00520 0.00988 0.01205 0.01436 0.01493 Eigenvalues --- 0.01795 0.01827 0.01992 0.02043 0.02062 Eigenvalues --- 0.02128 0.02150 0.02158 0.02170 0.02176 Eigenvalues --- 0.02188 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02320 0.02478 Eigenvalues --- 0.02507 0.02828 0.02948 0.03901 0.04561 Eigenvalues --- 0.04771 0.04899 0.05139 0.05559 0.05601 Eigenvalues --- 0.05676 0.05840 0.05957 0.06240 0.06806 Eigenvalues --- 0.06926 0.08072 0.08919 0.09278 0.12332 Eigenvalues --- 0.13315 0.13836 0.15102 0.15794 0.15930 Eigenvalues --- 0.15996 0.16005 0.16006 0.16008 0.16013 Eigenvalues --- 0.16054 0.16086 0.16258 0.16324 0.17169 Eigenvalues --- 0.17835 0.18724 0.19802 0.20399 0.21903 Eigenvalues --- 0.22506 0.22720 0.23086 0.23674 0.23898 Eigenvalues --- 0.24007 0.24276 0.24817 0.24947 0.24992 Eigenvalues --- 0.25050 0.25855 0.25916 0.26409 0.26817 Eigenvalues --- 0.27615 0.28516 0.28987 0.29710 0.30633 Eigenvalues --- 0.31717 0.32767 0.33549 0.34395 0.34446 Eigenvalues --- 0.34508 0.34534 0.34674 0.34823 0.35094 Eigenvalues --- 0.35367 0.35403 0.35464 0.35488 0.35508 Eigenvalues --- 0.35592 0.35720 0.35812 0.35922 0.36289 Eigenvalues --- 0.37309 0.41155 0.41909 0.42082 0.42412 Eigenvalues --- 0.42703 0.43153 0.44145 0.45488 0.45672 Eigenvalues --- 0.46428 0.46736 0.47274 0.47534 0.47665 Eigenvalues --- 0.47819 0.48610 0.49692 0.50777 0.51892 Eigenvalues --- 0.52985 0.54041 0.55364 0.56539 0.60859 Eigenvalues --- 0.61986 0.65095 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.44919279D-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= 5.70323442D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007444 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 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2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000488 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.614899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712752 2.562057 2 9 0 -3.569339 -1.145686 1.730553 3 9 0 -7.009927 -1.112714 -1.440140 4 8 0 -0.873815 0.292661 -1.257349 5 7 0 -2.132533 2.040589 0.732994 6 7 0 1.550747 -1.017050 0.228929 7 7 0 -1.825348 2.743998 -0.379346 8 7 0 -3.487049 3.761037 0.754681 9 7 0 8.663301 0.924619 -1.671470 10 6 0 -1.561678 -0.208916 -0.138304 11 6 0 -0.886409 -1.561317 0.255641 12 6 0 -1.439504 0.801501 1.027093 13 6 0 -3.038334 -0.457162 -0.476491 14 6 0 -0.805054 -2.512161 -0.941737 15 6 0 0.478813 -1.382266 0.865504 16 6 0 -3.969023 -0.908894 0.460825 17 6 0 -3.519367 -0.240524 -1.770139 18 6 0 2.652603 -0.967591 1.054381 19 6 0 -5.304030 -1.136661 0.169158 20 6 0 -4.850827 -0.454939 -2.114208 21 6 0 -3.124092 2.658693 1.393043 22 6 0 2.404559 -1.314530 2.360304 23 6 0 -5.722128 -0.899993 -1.132099 24 6 0 3.949578 -0.565403 0.490627 25 6 0 -2.667948 3.763300 -0.322912 26 6 0 5.112988 -0.515883 1.274666 27 6 0 4.036553 -0.219667 -0.866568 28 6 0 6.325378 -0.133951 0.724826 29 6 0 5.243983 0.163863 -1.428364 30 6 0 6.398398 0.209093 -0.633930 31 6 0 7.646679 0.603447 -1.205764 32 1 0 -1.526334 -2.011770 1.020303 33 1 0 -0.381725 1.026952 1.184741 34 1 0 -1.860903 0.400225 1.948553 35 1 0 -0.152380 -2.098537 -1.711905 36 1 0 -1.796680 -2.676646 -1.370932 37 1 0 -0.403222 -3.478161 -0.625093 38 1 0 -1.073597 1.247743 -1.313438 39 1 0 -2.815787 0.099144 -2.521710 40 1 0 -5.988855 -1.485931 0.932621 41 1 0 -5.210565 -0.283256 -3.122429 42 1 0 -3.537332 2.281120 2.318000 43 1 0 3.087667 -1.359761 3.196368 44 1 0 -2.682455 4.530192 -1.085345 45 1 0 5.078473 -0.778363 2.326728 46 1 0 3.139376 -0.256174 -1.473898 47 1 0 7.217717 -0.099798 1.340612 48 1 0 5.299161 0.429095 -2.478859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753459 4.678892 0.000000 4 O 4.610030 4.273435 6.297647 0.000000 5 N 5.074721 3.634816 6.201194 2.932761 0.000000 6 N 2.562362 5.337294 8.722390 3.130953 4.813501 7 N 5.929291 4.756345 6.548234 2.772248 1.351461 8 N 7.155233 5.003502 6.401669 4.786113 2.189777 9 N 9.352502 12.864580 15.806781 9.566998 11.116513 10 C 3.860823 2.898425 5.674068 1.406058 2.478973 11 C 2.833095 3.089697 6.369804 2.393017 3.841148 12 C 3.671468 2.970285 6.386006 2.407820 1.449870 13 C 5.017458 2.372145 4.139073 2.420148 2.919261 14 C 3.916583 4.080399 6.380228 2.823360 5.029359 15 C 1.749877 4.146301 7.840273 3.023490 4.307276 16 C 5.229545 1.352045 3.591979 3.738472 3.485143 17 C 6.259297 3.616166 3.612980 2.747032 3.659571 18 C 2.537943 6.261109 9.980390 4.400904 5.661268 19 C 6.536949 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660830 21 C 5.958118 3.845187 6.111477 4.205524 1.341979 22 C 1.711924 6.009372 10.154637 5.139865 5.872833 23 C 7.497996 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642530 11.141731 5.201617 6.621330 25 C 7.071443 5.396977 6.623933 4.017141 2.090296 26 C 4.702049 8.717069 12.437502 6.550318 7.702372 27 C 4.977344 8.090251 11.097354 4.952465 6.762025 28 C 6.077177 9.997026 13.545310 7.479265 8.732981 29 C 6.294781 9.453482 12.320231 6.121543 7.912430 30 C 6.766916 10.333537 13.497419 7.299364 8.831740 31 C 8.191442 11.725208 14.758599 8.526317 10.072594 32 H 2.767057 2.329899 6.077160 3.305130 4.107511 33 H 3.269251 3.896043 7.443201 2.597141 2.072888 34 H 3.415789 2.314329 6.347021 3.356147 2.059651 35 H 4.385572 4.943081 6.933372 2.538684 5.199125 36 H 4.784618 3.886562 5.443217 3.111489 5.176061 37 H 3.822148 4.584082 7.064574 3.852312 5.940667 38 H 5.207332 4.606855 6.389666 0.977365 2.436767 39 H 6.469605 4.494351 4.497689 2.325363 3.850863 40 H 6.938574 2.570315 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453331 42 H 5.865816 3.476941 6.140085 4.881743 2.131562 43 H 2.446003 6.819837 11.113940 6.185422 6.699335 44 H 8.004526 6.397768 7.120062 4.610578 3.131596 45 H 4.432607 8.676118 12.666117 7.030110 7.904752 46 H 4.910271 7.487763 10.185439 4.056331 6.159425 47 H 6.775013 10.844654 14.532187 8.507427 9.611328 48 H 7.118725 9.942303 12.448686 6.294151 8.254877 6 7 8 9 10 6 N 0.000000 7 N 5.090531 0.000000 8 N 6.963183 2.254247 0.000000 9 N 7.613805 10.723408 12.710722 0.000000 10 C 3.236531 2.974445 4.501666 10.401236 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589679 2.429041 3.609086 10.457727 1.547261 13 C 4.676618 3.424645 4.417049 11.843376 1.535092 14 C 3.025824 5.383724 7.030216 10.099194 2.554001 15 C 1.299098 4.887215 6.495684 8.873771 2.558903 16 C 5.525698 4.317968 4.703924 12.941563 2.577641 17 C 5.505027 3.702887 4.731622 12.238656 2.548810 18 C 1.377644 5.990284 7.755324 6.865801 4.445025 19 C 6.856081 5.240381 5.256587 14.238087 3.867873 20 C 6.840059 4.732490 5.278718 13.591573 3.844896 21 C 6.059734 2.198949 1.324540 12.302068 3.606847 22 C 2.315221 6.470660 7.940431 7.774371 4.816270 23 C 7.400054 5.387967 5.502791 14.510709 4.332961 24 C 2.454967 6.712582 8.607626 5.395741 5.558469 25 C 6.399505 1.323683 1.353564 11.758993 4.127519 26 C 3.746238 7.842391 9.618891 4.833165 6.829487 27 C 2.831107 6.586546 8.664816 4.833637 5.645413 28 C 4.880869 8.714134 10.557251 3.511223 7.934499 29 C 4.216772 7.598222 9.692071 3.511351 6.936875 30 C 5.074216 8.609330 10.595593 2.591960 7.986438 31 C 6.468751 9.745985 11.737700 1.163423 9.305550 32 H 3.329289 4.966463 6.102480 10.940598 2.143339 33 H 2.970854 2.734714 4.159712 9.485827 2.161043 34 H 4.074940 3.303581 3.919788 11.141742 2.194438 35 H 2.799481 5.293834 7.179043 9.319729 2.834256 36 H 4.064367 5.510666 6.987083 11.066646 2.768445 37 H 3.256442 6.387339 7.988727 10.133174 3.502421 38 H 3.794123 1.917403 4.051975 9.748835 1.934172 39 H 5.280012 3.544848 4.959313 11.540094 2.710778 40 H 7.586872 6.078515 5.815614 15.075733 4.730490 41 H 7.581912 5.305512 5.861637 14.001728 4.714330 42 H 6.413322 3.228129 2.153288 12.907804 4.017078 43 H 3.359356 7.332413 8.683968 7.746091 5.836171 44 H 7.100649 2.103225 2.150503 11.919307 4.961066 45 H 4.111276 8.209301 9.820675 5.633535 7.105791 46 H 2.449958 5.903183 8.063129 5.652172 4.887326 47 H 5.847371 9.634441 11.394795 3.494535 8.903757 48 H 4.845004 7.779805 9.937560 3.494976 7.277113 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527045 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911166 3.876479 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814229 4.491224 17 C 3.575017 3.638152 1.397086 3.635117 4.922970 18 C 3.676289 4.458224 5.915308 4.280838 2.221034 19 C 4.438827 4.407617 2.451930 4.833929 5.829793 20 C 4.749407 4.804533 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634702 6.129181 5.439538 22 C 3.914202 4.586050 6.197384 4.758089 2.438752 23 C 5.074184 5.089013 2.797976 5.178121 6.532585 24 C 4.943059 5.585555 7.055349 5.333672 3.585249 25 C 5.644479 3.479058 4.239465 6.575311 6.147462 26 C 6.174472 6.688195 8.337509 6.627277 4.732189 27 C 5.224455 5.883531 7.089612 5.357457 4.124225 28 C 7.366640 7.826866 9.445990 7.699116 5.980001 29 C 6.587398 7.148765 8.359934 6.632402 5.509918 30 C 7.549443 8.033844 9.461532 7.706470 6.310484 31 C 8.923872 9.358611 10.762260 9.011577 7.720850 32 H 1.094130 2.814619 2.635022 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150474 2.578133 34 H 2.768255 1.089811 2.828832 4.236813 3.134412 35 H 2.167635 4.191541 3.542470 1.090975 2.748543 36 H 2.172163 4.239764 2.695893 1.092971 3.443099 37 H 2.164129 4.703095 4.011526 1.093110 2.718941 38 H 3.223022 2.410623 2.732649 3.787764 3.751629 39 H 3.767401 3.870590 2.131180 3.654897 4.951988 40 H 5.147712 5.092923 3.427759 5.606973 6.468846 41 H 5.634104 5.711053 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944155 6.408336 5.626683 43 H 4.947907 5.465536 7.199477 5.797001 3.498508 44 H 6.490802 4.462114 5.036968 7.289718 6.982592 45 H 6.362565 6.831475 8.593240 6.950167 4.863821 46 H 4.571832 5.323511 6.260936 4.575063 3.717457 47 H 8.306025 8.709656 10.421907 8.682941 6.876284 48 H 7.049859 7.605261 8.620253 6.948034 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648434 6.826401 0.000000 19 C 1.385349 2.783694 8.007509 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782937 4.308993 6.828970 4.544748 4.997712 22 C 6.662965 7.301160 1.373800 8.015928 8.567425 23 C 2.368726 2.386241 8.655713 1.387115 1.386282 24 C 7.926103 7.810362 1.470278 9.276795 9.178480 25 C 4.912884 4.341656 7.251657 5.585756 5.076144 26 C 9.126868 9.157741 2.511187 10.493892 10.524533 27 C 8.144094 7.609784 2.482893 9.442463 8.977610 28 C 10.326903 10.156536 3.780587 11.685774 11.535628 29 C 9.465692 8.779330 3.762906 10.747279 10.136986 30 C 10.484837 9.992757 4.273869 11.806897 11.365615 31 C 11.831705 11.212109 5.702387 13.139226 12.575099 32 H 2.737897 3.859541 4.307549 3.970044 4.827125 33 H 4.140080 4.492506 3.633502 5.471903 5.749082 34 H 2.893319 4.121860 4.800229 4.169339 5.116344 35 H 4.550030 3.846063 4.098696 5.568042 4.993862 36 H 3.346543 3.010267 5.347816 4.128550 3.849188 37 H 4.527173 4.637218 4.296704 5.489206 5.580191 38 H 4.022759 2.899190 4.939518 5.077404 4.219931 39 H 3.352852 1.084094 6.620396 3.867731 2.148128 40 H 2.152971 3.867081 8.657846 1.083444 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716402 4.803320 7.103953 4.406810 5.371755 43 H 7.581778 8.340971 2.220628 8.923808 9.593780 44 H 5.799100 4.891737 7.954048 6.368647 5.532804 45 H 9.238822 9.539206 2.745819 10.610366 10.881981 46 H 7.395846 6.665348 2.671190 8.646733 8.018282 47 H 11.250414 11.179515 4.655670 12.619094 12.558330 48 H 9.814846 8.872267 4.630204 11.040437 10.194937 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078422 8.855041 0.000000 24 C 7.825980 2.538496 9.812598 0.000000 25 C 2.091106 7.662527 5.632858 7.949287 0.000000 26 C 8.828445 3.025233 11.105845 1.403814 9.022563 27 C 8.041495 3.778205 9.785970 1.403238 7.817284 28 C 9.876126 4.409238 12.213819 2.425990 9.857294 29 C 9.176556 4.960038 11.021576 2.426899 8.762227 30 C 10.039272 5.218966 12.181354 2.803782 9.743087 31 C 11.268866 6.623843 13.453280 4.232318 10.823846 32 H 4.950252 4.211136 4.844953 5.688422 6.038124 33 H 3.197897 3.824639 6.131946 4.666645 3.871361 34 H 2.646680 4.615635 5.107841 6.067922 4.137771 35 H 6.411163 4.871908 5.726672 4.901807 6.528285 36 H 6.153651 5.781685 4.315400 6.398612 6.582579 37 H 7.009778 4.634385 5.932518 5.354984 7.593356 38 H 3.677003 5.670907 5.123913 5.636882 3.138649 39 H 4.687391 7.285914 3.372849 7.435453 4.275816 40 H 5.059325 8.515694 2.162760 9.990754 6.337129 41 H 5.779094 9.440021 2.145572 9.850990 5.538665 42 H 1.081144 6.945254 5.176484 8.215583 3.150730 43 H 7.614848 1.080596 9.826469 2.948716 8.471021 44 H 3.136871 8.480034 6.223239 8.510737 1.081498 45 H 8.942439 2.727347 11.341572 2.165877 9.362390 46 H 7.479762 4.044895 8.891433 2.147419 7.155834 47 H 10.703506 5.067725 13.198265 3.408811 10.743240 48 H 9.534880 5.902240 11.182533 3.410022 8.901678 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789015 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521073 8.394646 33 H 5.707916 5.028232 6.822349 6.262733 7.067285 34 H 7.066013 6.564234 8.294459 7.870123 8.655738 35 H 6.256877 4.668181 7.194346 5.858292 7.028505 36 H 7.707892 6.349625 8.765006 7.592281 8.719516 37 H 6.543145 5.512504 7.634139 6.767607 7.736792 38 H 6.934155 5.335412 7.797977 6.410914 7.574380 39 H 8.812276 7.056607 9.703362 8.133848 9.406221 40 H 11.149391 10.263982 12.389970 11.596237 12.600445 41 H 11.223382 9.518516 12.161482 10.600346 11.882889 42 H 9.150946 8.588315 10.278318 9.779034 10.570048 43 H 2.916675 4.325234 4.253692 5.325342 5.300323 44 H 9.581308 8.231288 10.303980 9.055987 10.066656 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387440 3.251308 0.000000 34 H 10.019238 2.606014 1.778809 0.000000 35 H 8.269354 3.059450 4.267534 4.749928 0.000000 36 H 9.998166 2.496627 4.717012 4.526614 1.776006 37 H 9.044203 2.473663 4.855102 4.877537 1.774105 38 H 8.744709 4.034321 2.601603 3.461029 3.493567 39 H 10.556952 4.320244 4.530262 4.581016 3.546734 40 H 13.959440 4.494251 6.149638 4.650773 6.436865 41 H 13.029527 5.807198 6.601974 6.115737 5.556082 42 H 11.845405 4.914981 3.579814 2.546502 6.846855 43 H 6.634572 5.142897 4.666875 5.398420 5.927466 44 H 11.051011 6.969049 4.766481 5.190001 7.122773 45 H 4.580784 6.844817 5.863196 7.048903 6.739084 46 H 4.596371 5.574227 4.594881 6.094819 3.779763 47 H 2.676302 8.956376 7.684099 9.112681 8.223816 48 H 2.676193 8.049182 6.786153 8.418392 6.057759 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990863 4.822593 0.000000 39 H 3.172992 4.713252 2.411312 0.000000 40 H 4.929349 6.131456 6.056196 4.951083 0.000000 41 H 4.522241 6.289249 4.767694 2.498410 4.300651 42 H 6.420088 7.187056 4.508347 5.357652 4.703181 43 H 6.815517 5.592629 6.667350 8.347191 9.355412 44 H 7.266682 8.339092 3.662638 4.659947 7.155292 45 H 8.033922 6.786099 7.429932 9.305736 11.177206 46 H 5.498540 4.863299 4.476233 6.057073 9.519886 47 H 9.759712 8.564814 8.809412 10.753061 13.285382 48 H 7.824583 7.156834 6.529965 8.121767 11.946750 41 42 43 44 45 41 H 0.000000 42 H 6.242916 0.000000 43 H 10.485548 7.610399 0.000000 44 H 5.806060 4.167960 9.290798 0.000000 45 H 11.653444 9.142900 2.248912 10.002750 0.000000 46 H 8.511163 8.086704 4.799163 7.546787 4.298550 47 H 13.206611 11.058713 4.699856 11.195333 2.451375 48 H 10.553481 10.223672 6.348142 9.081138 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741618 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1805117080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3390. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3386 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3390. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000458 -0.000003071 -0.000002034 2 9 0.000000266 -0.000002332 -0.000000665 3 9 -0.000000157 0.000001476 -0.000000257 4 8 -0.000000209 0.000001447 0.000000630 5 7 -0.000000034 -0.000000873 0.000002965 6 7 -0.000000048 -0.000000371 -0.000001284 7 7 -0.000000228 0.000000402 0.000003762 8 7 -0.000000082 -0.000001166 0.000005260 9 7 -0.000000357 0.000002344 0.000000051 10 6 0.000000000 0.000000083 0.000000133 11 6 0.000000158 -0.000000414 -0.000001721 12 6 0.000000146 -0.000001381 0.000001259 13 6 -0.000000000 0.000000430 -0.000000017 14 6 -0.000000036 0.000001153 -0.000002846 15 6 0.000000158 -0.000001029 -0.000001855 16 6 0.000000141 -0.000000716 -0.000000545 17 6 -0.000000264 0.000002031 0.000000305 18 6 0.000000273 -0.000001060 -0.000001396 19 6 -0.000000093 -0.000000461 -0.000000637 20 6 -0.000000264 0.000002374 0.000000254 21 6 0.000000097 -0.000001925 0.000003809 22 6 0.000000431 -0.000002933 -0.000001838 23 6 -0.000000089 0.000001083 -0.000000060 24 6 0.000000059 -0.000000444 -0.000001162 25 6 -0.000000062 0.000000253 0.000005090 26 6 0.000000181 -0.000001372 -0.000001294 27 6 -0.000000098 0.000001169 -0.000000631 28 6 0.000000089 -0.000000605 -0.000001085 29 6 -0.000000148 0.000001915 -0.000000379 30 6 -0.000000108 0.000001004 -0.000000474 31 6 -0.000000104 0.000001820 -0.000000290 32 1 0.000000254 -0.000001377 -0.000002114 33 1 0.000000146 -0.000001510 0.000001439 34 1 0.000000262 -0.000002473 0.000000855 35 1 -0.000000172 0.000002063 -0.000002434 36 1 -0.000000098 0.000001580 -0.000002931 37 1 0.000000064 0.000000705 -0.000004119 38 1 -0.000000260 0.000001551 0.000001806 39 1 -0.000000361 0.000002985 0.000000641 40 1 0.000000226 -0.000001419 -0.000000850 41 1 -0.000000433 0.000003603 0.000000529 42 1 0.000000214 -0.000003021 0.000003463 43 1 0.000000494 -0.000003849 -0.000002024 44 1 -0.000000359 0.000001223 0.000006087 45 1 0.000000362 -0.000002664 -0.000001552 46 1 -0.000000236 0.000001903 -0.000000689 47 1 0.000000189 -0.000001362 -0.000001046 48 1 -0.000000365 0.000003228 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 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 22 23 24 25 26 27 28 90 DE= -3.41D-11 DEPred=-1.61D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00227 0.00333 0.00353 0.00475 Eigenvalues --- 0.00532 0.00986 0.01210 0.01437 0.01496 Eigenvalues --- 0.01795 0.01829 0.01992 0.02045 0.02062 Eigenvalues --- 0.02128 0.02150 0.02159 0.02170 0.02176 Eigenvalues --- 0.02188 0.02202 0.02204 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02322 0.02477 Eigenvalues --- 0.02507 0.02864 0.02957 0.03901 0.04773 Eigenvalues --- 0.04884 0.04983 0.05170 0.05569 0.05626 Eigenvalues --- 0.05676 0.05849 0.05955 0.06249 0.06804 Eigenvalues --- 0.07095 0.08085 0.08921 0.09283 0.12321 Eigenvalues --- 0.13443 0.14249 0.15200 0.15796 0.15930 Eigenvalues --- 0.15996 0.16005 0.16006 0.16009 0.16013 Eigenvalues --- 0.16055 0.16088 0.16256 0.16343 0.17184 Eigenvalues --- 0.17857 0.18733 0.20166 0.20509 0.21895 Eigenvalues --- 0.22538 0.22721 0.23092 0.23666 0.23885 Eigenvalues --- 0.24056 0.24280 0.24821 0.24982 0.24994 Eigenvalues --- 0.25055 0.25857 0.25953 0.26400 0.26956 Eigenvalues --- 0.27648 0.28519 0.29003 0.29817 0.30638 Eigenvalues --- 0.31724 0.32772 0.33613 0.34399 0.34445 Eigenvalues --- 0.34509 0.34537 0.34688 0.34835 0.35111 Eigenvalues --- 0.35367 0.35403 0.35470 0.35488 0.35511 Eigenvalues --- 0.35592 0.35727 0.35836 0.35923 0.36316 Eigenvalues --- 0.37331 0.41168 0.41995 0.42112 0.42419 Eigenvalues --- 0.42711 0.43161 0.44255 0.45530 0.45686 Eigenvalues --- 0.46425 0.46745 0.47311 0.47536 0.47678 Eigenvalues --- 0.47817 0.48654 0.49732 0.50872 0.51896 Eigenvalues --- 0.53040 0.54048 0.55388 0.56546 0.60958 Eigenvalues --- 0.62001 0.65175 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.56040298D-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: 0.31006 0.68994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004788 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 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-0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.486334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712729 2.562053 2 9 0 -3.569343 -1.145709 1.730541 3 9 0 -7.009921 -1.112716 -1.440162 4 8 0 -0.873817 0.292686 -1.257336 5 7 0 -2.132551 2.040586 0.733021 6 7 0 1.550752 -1.017046 0.228921 7 7 0 -1.825366 2.744010 -0.379309 8 7 0 -3.487080 3.761023 0.754721 9 7 0 8.663324 0.924559 -1.671484 10 6 0 -1.561681 -0.208907 -0.138298 11 6 0 -0.886405 -1.561308 0.255634 12 6 0 -1.439515 0.801499 1.027109 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805047 -2.512141 -0.941753 15 6 0 0.478816 -1.382256 0.865497 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519364 -0.240505 -1.770140 18 6 0 2.652606 -0.967579 1.054375 19 6 0 -5.304029 -1.136674 0.169141 20 6 0 -4.850822 -0.454922 -2.114216 21 6 0 -3.124119 2.658675 1.393072 22 6 0 2.404560 -1.314508 2.360300 23 6 0 -5.722124 -0.899992 -1.132114 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667974 3.763305 -0.322868 26 6 0 5.112978 -0.515807 1.274679 27 6 0 4.036580 -0.219752 -0.866596 28 6 0 6.325372 -0.133891 0.724837 29 6 0 5.244013 0.163762 -1.428393 30 6 0 6.398412 0.209064 -0.633940 31 6 0 7.646698 0.603401 -1.205777 32 1 0 -1.526327 -2.011772 1.020292 33 1 0 -0.381738 1.026955 1.184763 34 1 0 -1.860915 0.400211 1.948564 35 1 0 -0.152377 -2.098507 -1.711919 36 1 0 -1.796673 -2.676628 -1.370947 37 1 0 -0.403208 -3.478142 -0.625118 38 1 0 -1.073603 1.247768 -1.313416 39 1 0 -2.815784 0.099176 -2.521705 40 1 0 -5.988854 -1.485957 0.932597 41 1 0 -5.210557 -0.283229 -3.122436 42 1 0 -3.537361 2.281088 2.318022 43 1 0 3.087668 -1.359739 3.196365 44 1 0 -2.682482 4.530206 -1.085291 45 1 0 5.078446 -0.778212 2.326759 46 1 0 3.139415 -0.256314 -1.473941 47 1 0 7.217697 -0.099678 1.340638 48 1 0 5.299208 0.428925 -2.478905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074701 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722392 3.130956 4.813518 7 N 5.929270 4.756347 6.548233 2.772249 1.351461 8 N 7.155212 5.003500 6.401660 4.786113 2.189777 9 N 9.352502 12.864599 15.806790 9.567017 11.116568 10 C 3.860812 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671449 2.970286 6.386006 2.407820 1.449870 13 C 5.017453 2.372145 4.139073 2.420148 2.919260 14 C 3.916592 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485142 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261116 9.980391 4.400901 5.661277 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958098 3.845185 6.111470 4.205524 1.341979 22 C 1.711924 6.009376 10.154638 5.139855 5.872825 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201620 6.621351 25 C 7.071422 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717068 12.437498 6.550303 7.702352 27 C 4.977345 8.090276 11.097367 4.952500 6.762106 28 C 6.077176 9.997029 13.545308 7.479257 8.732977 29 C 6.294781 9.453508 12.320245 6.121578 7.912514 30 C 6.766916 10.333553 13.497426 7.299378 8.831783 31 C 8.191442 11.725226 14.758607 8.526334 10.072644 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269228 3.896045 7.443201 2.597141 2.072888 34 H 3.415772 2.314331 6.347022 3.356147 2.059651 35 H 4.385580 4.943077 6.933365 2.538685 5.199126 36 H 4.784625 3.886554 5.443213 3.111494 5.176061 37 H 3.822164 4.584079 7.064573 3.852313 5.940668 38 H 5.207315 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850860 40 H 6.938576 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865797 3.476937 6.140076 4.881741 2.131563 43 H 2.446002 6.819841 11.113942 6.185412 6.699325 44 H 8.004504 6.397769 7.120059 4.610580 3.131596 45 H 4.432605 8.676104 12.666105 7.030077 7.904689 46 H 4.910274 7.487801 10.185460 4.056396 6.159551 47 H 6.775011 10.844650 14.532179 8.507410 9.611300 48 H 7.118726 9.942338 12.448707 6.294205 8.254996 6 7 8 9 10 6 N 0.000000 7 N 5.090546 0.000000 8 N 6.963200 2.254247 0.000000 9 N 7.613806 10.723466 12.710795 0.000000 10 C 3.236537 2.974446 4.501665 10.401255 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589695 2.429041 3.609086 10.457768 1.547261 13 C 4.676622 3.424645 4.417046 11.843392 1.535092 14 C 3.025818 5.383727 7.030214 10.099181 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525703 4.317969 4.703920 12.941580 2.577641 17 C 5.505028 3.702886 4.731616 12.238668 2.548810 18 C 1.377645 5.990290 7.755334 6.865801 4.445027 19 C 6.856085 5.240381 5.256581 14.238101 3.867873 20 C 6.840060 4.732489 5.278710 13.591582 3.844895 21 C 6.059751 2.198949 1.324540 12.302132 3.606845 22 C 2.315221 6.470649 7.940423 7.774370 4.816265 23 C 7.400056 5.387967 5.502784 14.510720 4.332961 24 C 2.454967 6.712602 8.607651 5.395741 5.558477 25 C 6.399521 1.323683 1.353564 11.759062 4.127519 26 C 3.746239 7.842365 9.618868 4.833165 6.829477 27 C 2.831108 6.586633 8.664911 4.833638 5.645445 28 C 4.880870 8.714125 10.557246 3.511223 7.934496 29 C 4.216773 7.598314 9.692175 3.511351 6.936908 30 C 5.074218 8.609374 10.595647 2.591960 7.986453 31 C 6.468753 9.746038 11.737765 1.163423 9.305568 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970874 2.734713 4.159713 9.485872 2.161044 34 H 4.074955 3.303581 3.919787 11.141781 2.194439 35 H 2.799476 5.293837 7.179042 9.319718 2.834256 36 H 4.064363 5.510670 6.987080 11.066635 2.768446 37 H 3.256430 6.387341 7.988725 10.133146 3.502421 38 H 3.794130 1.917405 4.051976 9.748868 1.934172 39 H 5.280012 3.544846 4.959307 11.540106 2.710778 40 H 7.586876 6.078515 5.815609 15.075746 4.730490 41 H 7.581911 5.305510 5.861629 14.001735 4.714329 42 H 6.413339 3.228129 2.153288 12.907867 4.017076 43 H 3.359356 7.332400 8.683958 7.746090 5.836166 44 H 7.100664 2.103225 2.150503 11.919380 4.961067 45 H 4.111276 8.209230 9.820600 5.633535 7.105765 46 H 2.449960 5.903322 8.063273 5.652172 4.887381 47 H 5.847372 9.634406 11.394761 3.494535 8.903745 48 H 4.845005 7.779940 9.937709 3.494976 7.277160 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221034 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439540 22 C 3.914202 4.586044 6.197381 4.758093 2.438752 23 C 5.074185 5.089012 2.797976 5.178117 6.532586 24 C 4.943059 5.585573 7.055354 5.333667 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147463 26 C 6.174473 6.688180 8.337501 6.627287 4.732189 27 C 5.224457 5.883595 7.089636 5.357429 4.124226 28 C 7.366641 7.826864 9.445987 7.699121 5.980001 29 C 6.587400 7.148829 8.359960 6.632376 5.509919 30 C 7.549445 8.033876 9.461544 7.706460 6.310486 31 C 8.923874 9.358648 10.762274 9.011565 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751626 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626686 43 H 4.947907 5.465529 7.199474 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831427 8.593219 6.950192 4.863820 46 H 4.571834 5.323610 6.260976 4.575015 3.717459 47 H 8.306026 8.709636 10.421897 8.682956 6.876284 48 H 7.049860 7.605349 8.620290 6.947995 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828981 4.544743 4.997705 22 C 6.662966 7.301157 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810364 1.470278 9.276801 9.178481 25 C 4.912883 4.341653 7.251664 5.585754 5.076139 26 C 9.126864 9.157731 2.511187 10.493889 10.524524 27 C 8.144117 7.609804 2.482893 9.442482 8.977626 28 C 10.326903 10.156530 3.780587 11.685774 11.535622 29 C 9.465715 8.779351 3.762906 10.747299 10.137002 30 C 10.484849 9.992765 4.273870 11.806908 11.365622 31 C 11.831719 11.212120 5.702387 13.139238 12.575107 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749080 34 H 2.893321 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993856 36 H 3.346537 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803314 7.103965 4.406802 5.371747 43 H 7.581779 8.340967 2.220628 8.923811 9.593778 44 H 5.799099 4.891735 7.954054 6.368645 5.532801 45 H 9.238806 9.539185 2.745819 10.610353 10.881963 46 H 7.395881 6.665383 2.671192 8.646762 8.018309 47 H 11.250407 11.179502 4.655670 12.619088 12.558319 48 H 9.814879 8.872299 4.630204 11.040465 10.194964 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078416 8.855041 0.000000 24 C 7.826005 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632854 7.949310 0.000000 26 C 8.828426 3.025231 11.105839 1.403814 9.022536 27 C 8.041582 3.778205 9.785985 1.403238 7.817379 28 C 9.876124 4.409236 12.213817 2.425990 9.857286 29 C 9.176649 4.960038 11.021593 2.426899 8.762330 30 C 10.039321 5.218966 12.181361 2.803782 9.743139 31 C 11.268924 6.623843 13.453290 4.232318 10.823908 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666667 3.871360 34 H 2.646680 4.615632 5.107841 6.067940 4.137770 35 H 6.411162 4.871914 5.726664 4.901803 6.528286 36 H 6.153647 5.781689 4.315395 6.398608 6.582581 37 H 7.009777 4.634392 5.932517 5.354973 7.593357 38 H 3.677003 5.670896 5.123913 5.636891 3.138651 39 H 4.687386 7.285908 3.372849 7.435453 4.275813 40 H 5.059319 8.515698 2.162760 9.990761 6.337127 41 H 5.779086 9.440018 2.145572 9.850989 5.538659 42 H 1.081144 6.945251 5.176476 8.215609 3.150730 43 H 7.614841 1.080596 9.826470 2.948716 8.471008 44 H 3.136871 8.480022 6.223236 8.510758 1.081498 45 H 8.942372 2.727345 11.341558 2.165877 9.362313 46 H 7.479892 4.044897 8.891459 2.147419 7.155982 47 H 10.703477 5.067723 13.198256 3.408812 10.743202 48 H 9.535010 5.902241 11.182558 3.410022 8.901829 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707898 5.028308 6.822347 6.262808 7.067324 34 H 7.066002 6.564291 8.294459 7.870181 8.655769 35 H 6.256890 4.668153 7.194354 5.858266 7.028496 36 H 7.707902 6.349602 8.765012 7.592258 8.719508 37 H 6.543162 5.512453 7.634146 6.767557 7.736770 38 H 6.934134 5.335469 7.797967 6.410972 7.574405 39 H 8.812264 7.056627 9.703354 8.133869 9.406229 40 H 11.149389 10.264000 12.389972 11.596256 12.600456 41 H 11.223373 9.518529 12.161475 10.600360 11.882893 42 H 9.150931 8.588397 10.278320 9.779122 10.570097 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581279 8.231386 10.303970 9.056096 10.066709 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387483 3.251306 0.000000 34 H 10.019274 2.606012 1.778809 0.000000 35 H 8.269344 3.059450 4.267538 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044178 2.473664 4.855104 4.877537 1.774104 38 H 8.744738 4.034321 2.601602 3.461029 3.493568 39 H 10.556961 4.320248 4.530260 4.581016 3.546730 40 H 13.959453 4.494254 6.149639 4.650774 6.436858 41 H 13.029532 5.807203 6.601972 6.115737 5.556076 42 H 11.845462 4.914978 3.579815 2.546501 6.846852 43 H 6.634570 5.142897 4.666865 5.398416 5.927471 44 H 11.051076 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863139 7.048861 6.739110 46 H 4.596370 5.574225 4.594998 6.094905 3.779710 47 H 2.676302 8.956377 7.684076 9.112665 8.223833 48 H 2.676193 8.049180 6.786254 8.418471 6.057719 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508347 5.357646 4.703174 43 H 6.815520 5.592636 6.667337 8.347185 9.355416 44 H 7.266685 8.339094 3.662640 4.659944 7.155290 45 H 8.033945 6.786143 7.429884 9.305712 11.177196 46 H 5.498499 4.863215 4.476333 6.057110 9.519913 47 H 9.759726 8.564836 8.809386 10.753045 13.285378 48 H 7.824548 7.156762 6.530053 8.121801 11.946776 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610395 0.000000 44 H 5.806055 4.167960 9.290783 0.000000 45 H 11.653425 9.142840 2.248908 10.002669 0.000000 46 H 8.511187 8.086825 4.799165 7.546941 4.298550 47 H 13.206598 11.058689 4.699853 11.195290 2.451375 48 H 10.553504 10.223794 6.348142 9.081301 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798797789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000465 -0.000003132 -0.000002150 2 9 0.000000277 -0.000002304 -0.000000808 3 9 -0.000000154 0.000001463 -0.000000247 4 8 -0.000000183 0.000001480 0.000000602 5 7 0.000000099 -0.000001074 0.000002868 6 7 0.000000010 -0.000000259 -0.000001354 7 7 -0.000000215 0.000000389 0.000003784 8 7 -0.000000001 -0.000001048 0.000005138 9 7 -0.000000309 0.000002390 0.000000026 10 6 0.000000016 0.000000111 0.000000065 11 6 0.000000142 -0.000000398 -0.000001638 12 6 0.000000113 -0.000001316 0.000001294 13 6 -0.000000049 0.000000429 0.000000002 14 6 -0.000000034 0.000001091 -0.000002859 15 6 0.000000106 -0.000001066 -0.000001672 16 6 0.000000104 -0.000000765 -0.000000364 17 6 -0.000000281 0.000002012 0.000000271 18 6 0.000000227 -0.000001215 -0.000001371 19 6 0.000000065 -0.000000448 -0.000000529 20 6 -0.000000285 0.000002371 0.000000257 21 6 0.000000070 -0.000001847 0.000003832 22 6 0.000000395 -0.000002841 -0.000001816 23 6 -0.000000120 0.000001131 -0.000000195 24 6 0.000000116 -0.000000467 -0.000001135 25 6 -0.000000243 0.000000259 0.000005193 26 6 0.000000254 -0.000001381 -0.000001264 27 6 -0.000000105 0.000001223 -0.000000746 28 6 0.000000089 -0.000000673 -0.000000984 29 6 -0.000000177 0.000001972 -0.000000417 30 6 -0.000000122 0.000001010 -0.000000525 31 6 -0.000000167 0.000001776 -0.000000245 32 1 0.000000233 -0.000001343 -0.000002141 33 1 0.000000138 -0.000001510 0.000001435 34 1 0.000000250 -0.000002507 0.000000880 35 1 -0.000000154 0.000002082 -0.000002453 36 1 -0.000000095 0.000001588 -0.000002927 37 1 0.000000052 0.000000725 -0.000004108 38 1 -0.000000258 0.000001537 0.000001820 39 1 -0.000000354 0.000002968 0.000000644 40 1 0.000000193 -0.000001418 -0.000000854 41 1 -0.000000433 0.000003599 0.000000527 42 1 0.000000212 -0.000003043 0.000003483 43 1 0.000000506 -0.000003831 -0.000002023 44 1 -0.000000340 0.000001181 0.000006098 45 1 0.000000355 -0.000002693 -0.000001572 46 1 -0.000000227 0.000001926 -0.000000664 47 1 0.000000190 -0.000001383 -0.000001054 48 1 -0.000000372 0.000003252 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001644 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 0.000000022 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 22 23 24 25 26 27 28 91 DE= -6.82D-12 DEPred=-3.49D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00233 0.00300 0.00334 0.00474 Eigenvalues --- 0.00521 0.00986 0.01198 0.01435 0.01492 Eigenvalues --- 0.01794 0.01818 0.01991 0.02043 0.02062 Eigenvalues --- 0.02128 0.02150 0.02158 0.02170 0.02175 Eigenvalues --- 0.02188 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02325 0.02473 Eigenvalues --- 0.02506 0.02828 0.02943 0.03897 0.04511 Eigenvalues --- 0.04774 0.04900 0.05145 0.05558 0.05597 Eigenvalues --- 0.05677 0.05847 0.05957 0.06260 0.06807 Eigenvalues --- 0.06914 0.08071 0.08914 0.09285 0.12339 Eigenvalues --- 0.13392 0.13678 0.15079 0.15783 0.15929 Eigenvalues --- 0.15996 0.16005 0.16006 0.16009 0.16013 Eigenvalues --- 0.16054 0.16087 0.16257 0.16320 0.17167 Eigenvalues --- 0.17843 0.18712 0.19739 0.20386 0.21893 Eigenvalues --- 0.22508 0.22722 0.23106 0.23675 0.23887 Eigenvalues --- 0.23995 0.24277 0.24821 0.24946 0.24990 Eigenvalues --- 0.25052 0.25855 0.25963 0.26416 0.26839 Eigenvalues --- 0.27634 0.28522 0.28967 0.29699 0.30634 Eigenvalues --- 0.31715 0.32763 0.33644 0.34406 0.34448 Eigenvalues --- 0.34509 0.34538 0.34673 0.34827 0.35123 Eigenvalues --- 0.35369 0.35403 0.35468 0.35488 0.35511 Eigenvalues --- 0.35593 0.35718 0.35822 0.35924 0.36337 Eigenvalues --- 0.37363 0.41149 0.41958 0.42214 0.42430 Eigenvalues --- 0.42712 0.43190 0.44160 0.45474 0.45719 Eigenvalues --- 0.46417 0.46749 0.47290 0.47534 0.47675 Eigenvalues --- 0.47824 0.48629 0.49751 0.50808 0.51899 Eigenvalues --- 0.52994 0.54081 0.55389 0.56536 0.60943 Eigenvalues --- 0.62001 0.65331 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.75462444D-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: 0.63773 0.36227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001634 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 3.30679 -0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 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0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 0.00000 0.00000 -0.00000 -0.00000 1.06204 D62 -1.02573 0.00000 0.00000 -0.00000 -0.00000 -1.02573 D63 1.92646 0.00000 0.00001 -0.00000 0.00000 1.92647 D64 -1.24648 0.00000 0.00001 -0.00000 0.00000 -1.24648 D65 -2.17324 0.00000 0.00001 -0.00000 0.00000 -2.17324 D66 0.93699 0.00000 0.00001 -0.00000 0.00000 0.93700 D67 -0.11121 0.00000 0.00001 -0.00000 0.00000 -0.11121 D68 2.99903 0.00000 0.00001 -0.00000 0.00000 2.99903 D69 -0.00128 0.00000 0.00000 -0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 -0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 -0.00000 0.00000 -3.13846 D78 0.00314 0.00000 0.00000 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0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000016 0.000004 NO Predicted change in Energy=-6.986051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562058 2 9 0 -3.569345 -1.145704 1.730544 3 9 0 -7.009921 -1.112717 -1.440163 4 8 0 -0.873815 0.292679 -1.257336 5 7 0 -2.132548 2.040587 0.733014 6 7 0 1.550751 -1.017047 0.228925 7 7 0 -1.825359 2.744008 -0.379317 8 7 0 -3.487074 3.761026 0.754706 9 7 0 8.663316 0.924573 -1.671486 10 6 0 -1.561680 -0.208909 -0.138297 11 6 0 -0.886406 -1.561310 0.255640 12 6 0 -1.439515 0.801500 1.027107 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512147 -0.941744 15 6 0 0.478815 -1.382257 0.865502 16 6 0 -3.969025 -0.908902 0.460816 17 6 0 -3.519363 -0.240510 -1.770140 18 6 0 2.652606 -0.967581 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850820 -0.454928 -2.114216 21 6 0 -3.124116 2.658679 1.393062 22 6 0 2.404561 -1.314511 2.360303 23 6 0 -5.722123 -0.899994 -1.132114 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667966 3.763304 -0.322880 26 6 0 5.112983 -0.515835 1.274672 27 6 0 4.036570 -0.219722 -0.866587 28 6 0 6.325376 -0.133915 0.724829 29 6 0 5.244002 0.163796 -1.428385 30 6 0 6.398408 0.209071 -0.633941 31 6 0 7.646692 0.603412 -1.205778 32 1 0 -1.526328 -2.011770 1.020300 33 1 0 -0.381737 1.026955 1.184761 34 1 0 -1.860916 0.400216 1.948563 35 1 0 -0.152379 -2.098516 -1.711911 36 1 0 -1.796675 -2.676635 -1.370937 37 1 0 -0.403211 -3.478148 -0.625106 38 1 0 -1.073600 1.247761 -1.313418 39 1 0 -2.815781 0.099168 -2.521706 40 1 0 -5.988856 -1.485951 0.932599 41 1 0 -5.210554 -0.283237 -3.122438 42 1 0 -3.537361 2.281096 2.318012 43 1 0 3.087669 -1.359740 3.196367 44 1 0 -2.682471 4.530204 -1.085305 45 1 0 5.078459 -0.778266 2.326746 46 1 0 3.139400 -0.256264 -1.473926 47 1 0 7.217707 -0.099724 1.340624 48 1 0 5.299190 0.428983 -2.478891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130954 4.813515 7 N 5.929274 4.756349 6.548236 2.772250 1.351461 8 N 7.155218 5.003502 6.401662 4.786112 2.189777 9 N 9.352503 12.864597 15.806783 9.567010 11.116555 10 C 3.860815 2.898426 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420147 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261118 9.980392 4.400900 5.661276 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136390 4.660828 21 C 5.958105 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139856 5.872828 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642541 11.141732 5.201617 6.621347 25 C 7.071426 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550306 7.702364 27 C 4.977345 8.090271 11.097359 4.952486 6.762081 28 C 6.077177 9.997034 13.545308 7.479259 8.732984 29 C 6.294781 9.453503 12.320237 6.121564 7.912489 30 C 6.766916 10.333552 13.497421 7.299372 8.831773 31 C 8.191442 11.725224 14.758602 8.526327 10.072632 32 H 2.767059 2.329901 6.077167 3.305130 4.107510 33 H 3.269232 3.896046 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933363 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111495 5.176061 37 H 3.822161 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755795 5.453328 42 H 5.865806 3.476938 6.140075 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185412 6.699329 44 H 8.004509 6.397772 7.120063 4.610580 3.131596 45 H 4.432606 8.676116 12.666111 7.030087 7.904716 46 H 4.910273 7.487790 10.185449 4.056371 6.159509 47 H 6.775012 10.844658 14.532182 8.507415 9.611316 48 H 7.118726 9.942329 12.448695 6.294185 8.254958 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723449 12.710777 0.000000 10 C 3.236536 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457759 1.547261 13 C 4.676621 3.424648 4.417046 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317971 4.703922 12.941575 2.577641 17 C 5.505027 3.702889 4.731616 12.238660 2.548809 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238096 3.867873 20 C 6.840058 4.732491 5.278711 13.591574 3.844895 21 C 6.059749 2.198949 1.324540 12.302119 3.606845 22 C 2.315221 6.470650 7.940427 7.774371 4.816267 23 C 7.400055 5.387970 5.502785 14.510714 4.332961 24 C 2.454967 6.712595 8.607646 5.395741 5.558475 25 C 6.399516 1.323683 1.353564 11.759042 4.127520 26 C 3.746239 7.842375 9.618882 4.833165 6.829482 27 C 2.831108 6.586603 8.664881 4.833638 5.645434 28 C 4.880870 8.714130 10.557255 3.511223 7.934498 29 C 4.216773 7.598283 9.692143 3.511351 6.936897 30 C 5.074217 8.609360 10.595635 2.591960 7.986449 31 C 6.468752 9.746022 11.737750 1.163423 9.305563 32 H 3.329288 4.966465 6.102479 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485864 2.161044 34 H 4.074954 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293836 7.179041 9.319719 2.834255 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387342 7.988725 10.133152 3.502421 38 H 3.794127 1.917405 4.051975 9.748856 1.934172 39 H 5.280009 3.544847 4.959306 11.540096 2.710778 40 H 7.586876 6.078518 5.815611 15.075743 4.730490 41 H 7.581910 5.305513 5.861629 14.001726 4.714329 42 H 6.413338 3.228129 2.153288 12.907857 4.017075 43 H 3.359356 7.332402 8.683963 7.746091 5.836168 44 H 7.100659 2.103225 2.150503 11.919356 4.961067 45 H 4.111276 8.209256 9.820633 5.633535 7.105775 46 H 2.449959 5.903273 8.063224 5.652172 4.887362 47 H 5.847371 9.634420 11.394781 3.494535 8.903750 48 H 4.845004 7.779894 9.937661 3.494976 7.277144 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814225 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532587 24 C 4.943059 5.585571 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239466 6.575313 6.147462 26 C 6.174473 6.688190 8.337505 6.627282 4.732190 27 C 5.224456 5.883576 7.089627 5.357437 4.124226 28 C 7.366640 7.826870 9.445989 7.699118 5.980001 29 C 6.587399 7.148811 8.359950 6.632383 5.509919 30 C 7.549444 8.033870 9.461540 7.706462 6.310485 31 C 8.923873 9.358641 10.762269 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606968 6.468851 41 H 5.634105 5.711052 3.427801 5.397402 7.034233 42 H 5.103433 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831449 8.593228 6.950182 4.863821 46 H 4.571833 5.323579 6.260961 4.575031 3.717458 47 H 8.306026 8.709649 10.421902 8.682949 6.876285 48 H 7.049859 7.605322 8.620275 6.948007 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828981 4.544744 4.997705 22 C 6.662969 7.301158 1.373800 8.015933 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810361 1.470278 9.276801 9.178478 25 C 4.912886 4.341655 7.251661 5.585757 5.076142 26 C 9.126869 9.157733 2.511187 10.493893 10.524526 27 C 8.144109 7.609793 2.482893 9.442475 8.977616 28 C 10.326906 10.156530 3.780587 11.685777 11.535622 29 C 9.465708 8.779340 3.762906 10.747291 10.136992 30 C 10.484847 9.992759 4.273870 11.806905 11.365616 31 C 11.831716 11.212113 5.702387 13.139234 12.575100 32 H 2.737902 3.859547 4.307549 3.970050 4.827131 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568035 4.993854 36 H 3.346536 3.010269 5.347815 4.128542 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899189 4.939515 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103967 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891738 7.954051 6.368649 5.532805 45 H 9.238815 9.539192 2.745819 10.610361 10.881969 46 H 7.395868 6.665367 2.671191 8.646751 8.018295 47 H 11.250413 11.179505 4.655670 12.619093 12.558321 48 H 9.814867 8.872284 4.630204 11.040453 10.194949 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826002 2.538496 9.812599 0.000000 25 C 2.091106 7.662519 5.632858 7.949303 0.000000 26 C 8.828440 3.025232 11.105842 1.403814 9.022548 27 C 8.041556 3.778205 9.785978 1.403238 7.817347 28 C 9.876133 4.409237 12.213818 2.425990 9.857292 29 C 9.176623 4.960038 11.021584 2.426899 8.762296 30 C 10.039312 5.218966 12.181357 2.803782 9.743123 31 C 11.268913 6.623843 13.453284 4.232318 10.823890 32 H 4.950250 4.211136 4.844959 5.688421 6.038125 33 H 3.197899 3.824633 6.131946 4.666664 3.871360 34 H 2.646680 4.615637 5.107841 6.067940 4.137770 35 H 6.411161 4.871912 5.726663 4.901803 6.528286 36 H 6.153646 5.781688 4.315394 6.398608 6.582582 37 H 7.009777 4.634390 5.932517 5.354974 7.593357 38 H 3.677001 5.670897 5.123913 5.636886 3.138650 39 H 4.687384 7.285908 3.372849 7.435449 4.275813 40 H 5.059320 8.515702 2.162760 9.990761 6.337130 41 H 5.779085 9.440018 2.145572 9.850986 5.538662 42 H 1.081144 6.945258 5.176474 8.215608 3.150730 43 H 7.614846 1.080596 9.826473 2.948716 8.471010 44 H 3.136871 8.480023 6.223240 8.510750 1.081498 45 H 8.942404 2.727346 11.341565 2.165877 9.362343 46 H 7.479849 4.044896 8.891446 2.147419 7.155930 47 H 10.703497 5.067724 13.198260 3.408812 10.743219 48 H 9.534970 5.902241 11.182545 3.410022 8.901778 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707910 5.028287 6.822354 6.262788 7.067317 34 H 7.066013 6.564276 8.294467 7.870167 8.655766 35 H 6.256884 4.668161 7.194349 5.858273 7.028497 36 H 7.707898 6.349609 8.765008 7.592264 8.719509 37 H 6.543153 5.512468 7.634140 6.767571 7.736774 38 H 6.934140 5.335448 7.797969 6.410951 7.574395 39 H 8.812265 7.056615 9.703353 8.133856 9.406221 40 H 11.149393 10.263994 12.389975 11.596250 12.600454 41 H 11.223373 9.518519 12.161474 10.600349 11.882886 42 H 9.150947 8.588375 10.278331 9.779099 10.570090 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581289 8.231351 10.303974 9.056058 10.066691 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387475 3.251305 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855103 4.877538 1.774104 38 H 8.744728 4.034321 2.601602 3.461029 3.493567 39 H 10.556953 4.320248 4.530260 4.581015 3.546729 40 H 13.959450 4.494255 6.149639 4.650774 6.436857 41 H 13.029524 5.807204 6.601972 6.115736 5.556074 42 H 11.845453 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666868 5.398421 5.927470 44 H 11.051055 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863164 7.048883 6.739100 46 H 4.596370 5.574225 4.594962 6.094879 3.779727 47 H 2.676302 8.956376 7.684091 9.112679 8.223825 48 H 2.676193 8.049180 6.786225 8.418449 6.057731 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822593 0.000000 39 H 3.172999 4.713254 2.411310 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357644 4.703174 43 H 6.815519 5.592634 6.667338 8.347185 9.355420 44 H 7.266687 8.339095 3.662640 4.659946 7.155295 45 H 8.033936 6.786125 7.429899 9.305718 11.177205 46 H 5.498513 4.863242 4.476296 6.057091 9.519903 47 H 9.759719 8.564825 8.809394 10.753047 13.285383 48 H 7.824559 7.156784 6.530021 8.121783 11.946766 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610402 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653430 9.142872 2.248910 10.002698 0.000000 46 H 8.511173 8.086787 4.799164 7.546885 4.298550 47 H 13.206600 11.058710 4.699855 11.195306 2.451375 48 H 10.553489 10.223758 6.348142 9.081245 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799565086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3414 699. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000440 -0.000003159 -0.000002080 2 9 0.000000320 -0.000002295 -0.000000797 3 9 -0.000000159 0.000001452 -0.000000249 4 8 -0.000000176 0.000001503 0.000000593 5 7 -0.000000003 -0.000001023 0.000002946 6 7 0.000000127 -0.000000210 -0.000001359 7 7 -0.000000127 0.000000357 0.000003717 8 7 -0.000000039 -0.000001116 0.000005256 9 7 -0.000000304 0.000002379 0.000000028 10 6 -0.000000030 0.000000070 0.000000073 11 6 0.000000075 -0.000000362 -0.000001672 12 6 0.000000102 -0.000001370 0.000001316 13 6 -0.000000049 0.000000441 0.000000017 14 6 -0.000000033 0.000001096 -0.000002857 15 6 0.000000200 -0.000001087 -0.000001645 16 6 0.000000094 -0.000000768 -0.000000435 17 6 -0.000000245 0.000002006 0.000000322 18 6 0.000000172 -0.000001237 -0.000001487 19 6 0.000000088 -0.000000453 -0.000000519 20 6 -0.000000290 0.000002379 0.000000250 21 6 0.000000078 -0.000001850 0.000003863 22 6 0.000000382 -0.000002810 -0.000001872 23 6 -0.000000130 0.000001144 -0.000000173 24 6 0.000000092 -0.000000471 -0.000001145 25 6 -0.000000230 0.000000269 0.000005144 26 6 0.000000142 -0.000001383 -0.000001251 27 6 -0.000000140 0.000001185 -0.000000687 28 6 0.000000101 -0.000000684 -0.000000808 29 6 -0.000000326 0.000001933 -0.000000521 30 6 -0.000000181 0.000000993 -0.000000518 31 6 0.000000010 0.000001845 -0.000000336 32 1 0.000000216 -0.000001339 -0.000002146 33 1 0.000000123 -0.000001492 0.000001434 34 1 0.000000260 -0.000002508 0.000000886 35 1 -0.000000158 0.000002076 -0.000002447 36 1 -0.000000085 0.000001589 -0.000002920 37 1 0.000000052 0.000000733 -0.000004105 38 1 -0.000000230 0.000001559 0.000001798 39 1 -0.000000374 0.000002958 0.000000640 40 1 0.000000192 -0.000001422 -0.000000859 41 1 -0.000000436 0.000003606 0.000000510 42 1 0.000000248 -0.000003024 0.000003408 43 1 0.000000510 -0.000003831 -0.000001989 44 1 -0.000000339 0.000001194 0.000006071 45 1 0.000000374 -0.000002656 -0.000001574 46 1 -0.000000177 0.000001907 -0.000000648 47 1 0.000000216 -0.000001356 -0.000001036 48 1 -0.000000353 0.000003235 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001643 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 0.000000029 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 22 23 24 25 26 27 92 DE= 3.27D-11 DEPred=-6.99D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00230 0.00327 0.00337 0.00475 Eigenvalues --- 0.00528 0.00989 0.01195 0.01436 0.01495 Eigenvalues --- 0.01796 0.01831 0.01993 0.02042 0.02062 Eigenvalues --- 0.02128 0.02149 0.02158 0.02170 0.02175 Eigenvalues --- 0.02188 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02328 0.02475 Eigenvalues --- 0.02507 0.02829 0.02953 0.03875 0.04273 Eigenvalues --- 0.04777 0.04904 0.05150 0.05556 0.05595 Eigenvalues --- 0.05675 0.05837 0.05945 0.06269 0.06811 Eigenvalues --- 0.06903 0.08078 0.08909 0.09272 0.12329 Eigenvalues --- 0.13195 0.13633 0.15084 0.15764 0.15932 Eigenvalues --- 0.15996 0.16004 0.16006 0.16009 0.16014 Eigenvalues --- 0.16054 0.16086 0.16257 0.16319 0.17146 Eigenvalues --- 0.17851 0.18737 0.19665 0.20381 0.21894 Eigenvalues --- 0.22504 0.22734 0.23119 0.23681 0.23885 Eigenvalues --- 0.23986 0.24277 0.24820 0.24964 0.24992 Eigenvalues --- 0.25052 0.25863 0.25966 0.26405 0.26865 Eigenvalues --- 0.27642 0.28517 0.28977 0.29722 0.30674 Eigenvalues --- 0.31701 0.32743 0.33598 0.34378 0.34446 Eigenvalues --- 0.34510 0.34535 0.34679 0.34821 0.35111 Eigenvalues --- 0.35369 0.35403 0.35469 0.35487 0.35512 Eigenvalues --- 0.35593 0.35732 0.35822 0.35923 0.36314 Eigenvalues --- 0.37358 0.41148 0.41874 0.42109 0.42439 Eigenvalues --- 0.42706 0.43148 0.44138 0.45454 0.45710 Eigenvalues --- 0.46421 0.46758 0.47324 0.47534 0.47674 Eigenvalues --- 0.47836 0.48636 0.49713 0.50897 0.51909 Eigenvalues --- 0.52995 0.54057 0.55407 0.56528 0.60860 Eigenvalues --- 0.61985 0.65198 1.25699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.63515452D-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: 0.43528 0.56472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89857 -0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 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3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.528218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712732 2.562055 2 9 0 -3.569344 -1.145706 1.730543 3 9 0 -7.009922 -1.112716 -1.440161 4 8 0 -0.873816 0.292682 -1.257337 5 7 0 -2.132549 2.040587 0.733017 6 7 0 1.550751 -1.017047 0.228923 7 7 0 -1.825362 2.744008 -0.379314 8 7 0 -3.487074 3.761026 0.754714 9 7 0 8.663319 0.924569 -1.671484 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255636 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512145 -0.941749 15 6 0 0.478816 -1.382258 0.865499 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519364 -0.240508 -1.770140 18 6 0 2.652605 -0.967581 1.054377 19 6 0 -5.304029 -1.136673 0.169142 20 6 0 -4.850822 -0.454925 -2.114215 21 6 0 -3.124115 2.658678 1.393067 22 6 0 2.404560 -1.314512 2.360301 23 6 0 -5.722124 -0.899992 -1.132113 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667968 3.763304 -0.322874 26 6 0 5.112980 -0.515819 1.274676 27 6 0 4.036575 -0.219738 -0.866592 28 6 0 6.325373 -0.133900 0.724834 29 6 0 5.244007 0.163778 -1.428389 30 6 0 6.398409 0.209068 -0.633940 31 6 0 7.646694 0.603408 -1.205777 32 1 0 -1.526328 -2.011771 1.020295 33 1 0 -0.381737 1.026954 1.184761 34 1 0 -1.860915 0.400213 1.948563 35 1 0 -0.152378 -2.098512 -1.711915 36 1 0 -1.796675 -2.676631 -1.370943 37 1 0 -0.403211 -3.478146 -0.625113 38 1 0 -1.073602 1.247764 -1.313418 39 1 0 -2.815783 0.099172 -2.521706 40 1 0 -5.988855 -1.485953 0.932599 41 1 0 -5.210557 -0.283232 -3.122436 42 1 0 -3.537358 2.281093 2.318018 43 1 0 3.087668 -1.359742 3.196366 44 1 0 -2.682475 4.530205 -1.085299 45 1 0 5.078451 -0.778236 2.326753 46 1 0 3.139408 -0.256292 -1.473934 47 1 0 7.217701 -0.099697 1.340632 48 1 0 5.299199 0.428952 -2.478898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074704 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813515 7 N 5.929273 4.756348 6.548234 2.772249 1.351461 8 N 7.155216 5.003502 6.401663 4.786113 2.189777 9 N 9.352503 12.864597 15.806787 9.567013 11.116559 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661276 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845186 6.111472 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139856 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201619 6.621348 25 C 7.071425 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717070 12.437498 6.550304 7.702356 27 C 4.977345 8.090273 11.097363 4.952494 6.762093 28 C 6.077176 9.997030 13.545308 7.479257 8.732978 29 C 6.294781 9.453505 12.320242 6.121571 7.912501 30 C 6.766916 10.333552 13.497424 7.299375 8.831776 31 C 8.191442 11.725224 14.758605 8.526330 10.072636 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886553 5.443213 3.111494 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476939 6.140077 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185412 6.699327 44 H 8.004507 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676108 12.666107 7.030082 7.904699 46 H 4.910273 7.487795 10.185455 4.056384 6.159530 47 H 6.775012 10.844653 14.532180 8.507411 9.611305 48 H 7.118726 9.942333 12.448701 6.294195 8.254977 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723455 12.710782 0.000000 10 C 3.236536 2.974447 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457762 1.547261 13 C 4.676621 3.424646 4.417047 11.843388 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703922 12.941577 2.577641 17 C 5.505028 3.702887 4.731617 12.238664 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240383 5.256583 14.238098 3.867873 20 C 6.840059 4.732490 5.278712 13.591579 3.844895 21 C 6.059749 2.198949 1.324540 12.302122 3.606845 22 C 2.315221 6.470650 7.940425 7.774371 4.816266 23 C 7.400056 5.387968 5.502786 14.510717 4.332961 24 C 2.454967 6.712597 8.607647 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759049 4.127519 26 C 3.746239 7.842368 9.618872 4.833166 6.829479 27 C 2.831108 6.586618 8.664895 4.833638 5.645440 28 C 4.880870 8.714125 10.557247 3.511223 7.934496 29 C 4.216773 7.598298 9.692157 3.511351 6.936902 30 C 5.074217 8.609365 10.595638 2.591960 7.986451 31 C 6.468753 9.746028 11.737754 1.163423 9.305565 32 H 3.329288 4.966464 6.102479 10.940598 2.143339 33 H 2.970871 2.734714 4.159713 9.485866 2.161044 34 H 4.074954 3.303581 3.919787 11.141776 2.194438 35 H 2.799476 5.293836 7.179042 9.319719 2.834256 36 H 4.064363 5.510670 6.987081 11.066636 2.768446 37 H 3.256432 6.387341 7.988726 10.133151 3.502421 38 H 3.794128 1.917405 4.051975 9.748861 1.934172 39 H 5.280011 3.544846 4.959308 11.540101 2.710778 40 H 7.586876 6.078516 5.815612 15.075744 4.730490 41 H 7.581911 5.305511 5.861630 14.001731 4.714329 42 H 6.413338 3.228129 2.153288 12.907858 4.017076 43 H 3.359356 7.332402 8.683960 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919365 4.961067 45 H 4.111276 8.209241 9.820612 5.633535 7.105769 46 H 2.449959 5.903299 8.063249 5.652172 4.887372 47 H 5.847371 9.634410 11.394766 3.494536 8.903746 48 H 4.845005 7.779917 9.937684 3.494976 7.277152 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055353 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688183 8.337502 6.627286 4.732190 27 C 5.224456 5.883585 7.089632 5.357433 4.124226 28 C 7.366640 7.826865 9.445988 7.699120 5.980001 29 C 6.587400 7.148819 8.359955 6.632380 5.509919 30 C 7.549444 8.033872 9.461541 7.706462 6.310486 31 C 8.923874 9.358643 10.762271 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626687 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831436 8.593223 6.950188 4.863821 46 H 4.571833 5.323595 6.260969 4.575023 3.717459 47 H 8.306026 8.709640 10.421899 8.682953 6.876285 48 H 7.049860 7.605335 8.620283 6.948001 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828980 4.544744 4.997706 22 C 6.662967 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178480 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126866 9.157732 2.511187 10.493890 10.524525 27 C 8.144113 7.609799 2.482893 9.442478 8.977622 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465711 8.779346 3.762906 10.747295 10.136998 30 C 10.484847 9.992762 4.273870 11.806906 11.365619 31 C 11.831717 11.212117 5.702387 13.139236 12.575104 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993856 36 H 3.346537 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103965 4.406803 5.371747 43 H 7.581780 8.340967 2.220628 8.923812 9.593778 44 H 5.799101 4.891736 7.954052 6.368647 5.532803 45 H 9.238810 9.539188 2.745819 10.610356 10.881966 46 H 7.395875 6.665376 2.671191 8.646757 8.018303 47 H 11.250409 11.179503 4.655670 12.619090 12.558320 48 H 9.814873 8.872292 4.630204 11.040459 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.826001 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949305 0.000000 26 C 8.828430 3.025232 11.105840 1.403814 9.022539 27 C 8.041568 3.778205 9.785982 1.403238 7.817362 28 C 9.876125 4.409237 12.213817 2.425990 9.857286 29 C 9.176634 4.960038 11.021589 2.426899 8.762312 30 C 10.039314 5.218966 12.181359 2.803782 9.743129 31 C 11.268916 6.623843 13.453287 4.232318 10.823896 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824631 6.131946 4.666664 3.871360 34 H 2.646680 4.615634 5.107841 6.067939 4.137770 35 H 6.411162 4.871913 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636888 3.138650 39 H 4.687386 7.285909 3.372849 7.435452 4.275813 40 H 5.059321 8.515699 2.162760 9.990761 6.337129 41 H 5.779087 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945254 5.176477 8.215607 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480023 6.223239 8.510753 1.081498 45 H 8.942384 2.727345 11.341561 2.165877 9.362325 46 H 7.479871 4.044897 8.891453 2.147419 7.155957 47 H 10.703483 5.067724 13.198258 3.408812 10.743207 48 H 9.534989 5.902241 11.182552 3.410022 8.901803 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707902 5.028297 6.822349 6.262797 7.067319 34 H 7.066006 6.564283 8.294461 7.870173 8.655766 35 H 6.256887 4.668157 7.194352 5.858270 7.028497 36 H 7.707901 6.349606 8.765011 7.592261 8.719509 37 H 6.543159 5.512461 7.634145 6.767565 7.736773 38 H 6.934136 5.335459 7.797967 6.410962 7.574399 39 H 8.812265 7.056622 9.703354 8.133863 9.406225 40 H 11.149390 10.263997 12.389972 11.596253 12.600455 41 H 11.223373 9.518525 12.161475 10.600355 11.882890 42 H 9.150936 8.588385 10.278321 9.779109 10.570091 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581281 8.231368 10.303969 9.056076 10.066698 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387477 3.251306 0.000000 34 H 10.019270 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855103 4.877538 1.774104 38 H 8.744732 4.034321 2.601602 3.461029 3.493568 39 H 10.556958 4.320248 4.530260 4.581015 3.546731 40 H 13.959451 4.494254 6.149639 4.650774 6.436858 41 H 13.029529 5.807203 6.601972 6.115736 5.556076 42 H 11.845454 4.914978 3.579816 2.546502 6.846853 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051062 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863149 7.048870 6.739106 46 H 4.596371 5.574225 4.594981 6.094892 3.779718 47 H 2.676302 8.956377 7.684081 9.112670 8.223830 48 H 2.676193 8.049180 6.786239 8.418460 6.057725 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172998 4.713255 2.411311 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508347 5.357646 4.703175 43 H 6.815520 5.592635 6.667338 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033941 6.786136 7.429890 9.305715 11.177200 46 H 5.498506 4.863228 4.476316 6.057102 9.519908 47 H 9.759723 8.564833 8.809389 10.753046 13.285380 48 H 7.824553 7.156773 6.530037 8.121793 11.946771 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806058 4.167960 9.290784 0.000000 45 H 11.653428 9.142852 2.248909 10.002680 0.000000 46 H 8.511181 8.086806 4.799164 7.546914 4.298550 47 H 13.206599 11.058695 4.699854 11.195294 2.451375 48 H 10.553498 10.223775 6.348142 9.081273 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799203667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2416 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.77D-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 0.000000449 -0.000003140 -0.000002100 2 9 0.000000299 -0.000002310 -0.000000742 3 9 -0.000000148 0.000001461 -0.000000247 4 8 -0.000000205 0.000001480 0.000000607 5 7 -0.000000007 -0.000000977 0.000002938 6 7 0.000000053 -0.000000250 -0.000001386 7 7 -0.000000157 0.000000357 0.000003753 8 7 -0.000000073 -0.000001126 0.000005287 9 7 -0.000000292 0.000002381 0.000000019 10 6 -0.000000013 0.000000081 0.000000096 11 6 0.000000110 -0.000000381 -0.000001695 12 6 0.000000120 -0.000001356 0.000001311 13 6 -0.000000035 0.000000438 -0.000000025 14 6 -0.000000032 0.000001108 -0.000002862 15 6 0.000000165 -0.000001072 -0.000001645 16 6 0.000000092 -0.000000745 -0.000000488 17 6 -0.000000237 0.000002008 0.000000334 18 6 0.000000209 -0.000001209 -0.000001424 19 6 0.000000050 -0.000000454 -0.000000539 20 6 -0.000000281 0.000002376 0.000000257 21 6 0.000000091 -0.000001880 0.000003846 22 6 0.000000374 -0.000002842 -0.000001834 23 6 -0.000000136 0.000001124 -0.000000153 24 6 0.000000096 -0.000000459 -0.000001158 25 6 -0.000000167 0.000000254 0.000005107 26 6 0.000000216 -0.000001379 -0.000001251 27 6 -0.000000116 0.000001207 -0.000000737 28 6 0.000000111 -0.000000644 -0.000000985 29 6 -0.000000187 0.000001950 -0.000000421 30 6 -0.000000109 0.000001014 -0.000000529 31 6 -0.000000200 0.000001777 -0.000000234 32 1 0.000000234 -0.000001347 -0.000002139 33 1 0.000000120 -0.000001497 0.000001435 34 1 0.000000265 -0.000002492 0.000000869 35 1 -0.000000164 0.000002072 -0.000002440 36 1 -0.000000083 0.000001588 -0.000002920 37 1 0.000000054 0.000000726 -0.000004109 38 1 -0.000000239 0.000001551 0.000001800 39 1 -0.000000367 0.000002962 0.000000644 40 1 0.000000198 -0.000001420 -0.000000856 41 1 -0.000000438 0.000003603 0.000000510 42 1 0.000000241 -0.000003017 0.000003415 43 1 0.000000514 -0.000003833 -0.000002004 44 1 -0.000000346 0.000001215 0.000006064 45 1 0.000000360 -0.000002686 -0.000001565 46 1 -0.000000205 0.000001921 -0.000000651 47 1 0.000000194 -0.000001383 -0.000001042 48 1 -0.000000376 0.000003246 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000008 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 22 23 24 25 26 27 28 93 DE= -2.91D-11 DEPred=-5.53D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00229 0.00332 0.00358 0.00477 Eigenvalues --- 0.00526 0.00986 0.01201 0.01437 0.01495 Eigenvalues --- 0.01796 0.01833 0.01994 0.02043 0.02062 Eigenvalues --- 0.02128 0.02149 0.02158 0.02170 0.02175 Eigenvalues --- 0.02188 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02330 0.02477 Eigenvalues --- 0.02507 0.02844 0.02955 0.03900 0.04669 Eigenvalues --- 0.04781 0.04906 0.05152 0.05558 0.05601 Eigenvalues --- 0.05675 0.05847 0.05954 0.06279 0.06809 Eigenvalues --- 0.06973 0.08085 0.08918 0.09277 0.12334 Eigenvalues --- 0.13359 0.13819 0.15094 0.15763 0.15931 Eigenvalues --- 0.15996 0.16005 0.16006 0.16008 0.16013 Eigenvalues --- 0.16053 0.16086 0.16256 0.16335 0.17157 Eigenvalues --- 0.17858 0.18742 0.19797 0.20434 0.21895 Eigenvalues --- 0.22512 0.22737 0.23091 0.23681 0.23879 Eigenvalues --- 0.23992 0.24280 0.24821 0.24966 0.24992 Eigenvalues --- 0.25054 0.25860 0.25954 0.26421 0.26894 Eigenvalues --- 0.27648 0.28525 0.28948 0.29717 0.30694 Eigenvalues --- 0.31698 0.32757 0.33605 0.34412 0.34448 Eigenvalues --- 0.34511 0.34538 0.34683 0.34827 0.35122 Eigenvalues --- 0.35369 0.35403 0.35468 0.35488 0.35511 Eigenvalues --- 0.35593 0.35734 0.35820 0.35923 0.36327 Eigenvalues --- 0.37365 0.41139 0.41947 0.42132 0.42431 Eigenvalues --- 0.42700 0.43169 0.44174 0.45460 0.45707 Eigenvalues --- 0.46418 0.46760 0.47281 0.47531 0.47676 Eigenvalues --- 0.47840 0.48663 0.49702 0.50816 0.51907 Eigenvalues --- 0.52983 0.54108 0.55362 0.56553 0.60923 Eigenvalues --- 0.61970 0.65216 1.25665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.93898789D-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: 0.92122 0.07878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 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-3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-1.049524D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712727 2.562056 2 9 0 -3.569345 -1.145707 1.730542 3 9 0 -7.009920 -1.112718 -1.440165 4 8 0 -0.873815 0.292683 -1.257335 5 7 0 -2.132551 2.040587 0.733019 6 7 0 1.550751 -1.017046 0.228923 7 7 0 -1.825364 2.744009 -0.379311 8 7 0 -3.487079 3.761024 0.754714 9 7 0 8.663320 0.924563 -1.671487 10 6 0 -1.561681 -0.208907 -0.138297 11 6 0 -0.886405 -1.561308 0.255637 12 6 0 -1.439516 0.801499 1.027109 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512143 -0.941748 15 6 0 0.478816 -1.382256 0.865500 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519363 -0.240507 -1.770140 18 6 0 2.652606 -0.967579 1.054377 19 6 0 -5.304029 -1.136674 0.169140 20 6 0 -4.850820 -0.454925 -2.114217 21 6 0 -3.124120 2.658676 1.393068 22 6 0 2.404560 -1.314508 2.360302 23 6 0 -5.722122 -0.899994 -1.132116 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667971 3.763305 -0.322872 26 6 0 5.112981 -0.515820 1.274675 27 6 0 4.036575 -0.219738 -0.866592 28 6 0 6.325374 -0.133903 0.724832 29 6 0 5.244008 0.163777 -1.428390 30 6 0 6.398410 0.209066 -0.633942 31 6 0 7.646695 0.603404 -1.205779 32 1 0 -1.526327 -2.011770 1.020296 33 1 0 -0.381739 1.026956 1.184764 34 1 0 -1.860917 0.400213 1.948564 35 1 0 -0.152378 -2.098510 -1.711914 36 1 0 -1.796674 -2.676631 -1.370941 37 1 0 -0.403209 -3.478144 -0.625112 38 1 0 -1.073602 1.247766 -1.313416 39 1 0 -2.815781 0.099173 -2.521705 40 1 0 -5.988855 -1.485956 0.932596 41 1 0 -5.210554 -0.283232 -3.122438 42 1 0 -3.537363 2.281091 2.318017 43 1 0 3.087669 -1.359737 3.196367 44 1 0 -2.682478 4.530205 -1.085297 45 1 0 5.078453 -0.778237 2.326752 46 1 0 3.139408 -0.256291 -1.473934 47 1 0 7.217703 -0.099701 1.340630 48 1 0 5.299199 0.428951 -2.478899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074703 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813517 7 N 5.929271 4.756348 6.548235 2.772250 1.351461 8 N 7.155215 5.003501 6.401661 4.786113 2.189777 9 N 9.352503 12.864599 15.806786 9.567014 11.116564 10 C 3.860813 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671451 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747031 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661277 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958101 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141733 5.201619 6.621351 25 C 7.071423 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717072 12.437499 6.550304 7.702360 27 C 4.977345 8.090274 11.097362 4.952493 6.762096 28 C 6.077177 9.997033 13.545308 7.479258 8.732982 29 C 6.294781 9.453507 12.320241 6.121572 7.912504 30 C 6.766916 10.333554 13.497423 7.299375 8.831781 31 C 8.191442 11.725226 14.758604 8.526331 10.072641 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269229 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347022 3.356147 2.059651 35 H 4.385580 4.943076 6.933363 2.538685 5.199126 36 H 4.784625 3.886552 5.443212 3.111495 5.176061 37 H 3.822163 4.584079 7.064573 3.852313 5.940668 38 H 5.207315 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865801 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185411 6.699327 44 H 8.004506 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676111 12.666108 7.030082 7.904703 46 H 4.910273 7.487796 10.185454 4.056384 6.159532 47 H 6.775012 10.844656 14.532181 8.507412 9.611310 48 H 7.118726 9.942334 12.448700 6.294196 8.254980 6 7 8 9 10 6 N 0.000000 7 N 5.090544 0.000000 8 N 6.963199 2.254247 0.000000 9 N 7.613806 10.723460 12.710790 0.000000 10 C 3.236537 2.974447 4.501665 10.401253 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589695 2.429041 3.609086 10.457766 1.547261 13 C 4.676621 3.424647 4.417046 11.843389 1.535092 14 C 3.025818 5.383727 7.030214 10.099181 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941578 2.577641 17 C 5.505027 3.702887 4.731615 12.238664 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856085 5.240383 5.256582 14.238099 3.867873 20 C 6.840058 4.732490 5.278710 13.591578 3.844895 21 C 6.059751 2.198949 1.324540 12.302129 3.606845 22 C 2.315221 6.470649 7.940425 7.774371 4.816266 23 C 7.400056 5.387968 5.502784 14.510716 4.332961 24 C 2.454967 6.712599 8.607651 5.395741 5.558476 25 C 6.399520 1.323683 1.353564 11.759055 4.127519 26 C 3.746239 7.842371 9.618877 4.833165 6.829480 27 C 2.831108 6.586620 8.664899 4.833638 5.645440 28 C 4.880870 8.714129 10.557253 3.511223 7.934498 29 C 4.216773 7.598301 9.692162 3.511351 6.936903 30 C 5.074217 8.609369 10.595644 2.591960 7.986452 31 C 6.468753 9.746032 11.737761 1.163423 9.305566 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970874 2.734713 4.159713 9.485871 2.161044 34 H 4.074956 3.303581 3.919787 11.141781 2.194438 35 H 2.799476 5.293837 7.179041 9.319718 2.834256 36 H 4.064363 5.510671 6.987080 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133148 3.502421 38 H 3.794128 1.917405 4.051975 9.748863 1.934172 39 H 5.280010 3.544847 4.959306 11.540100 2.710778 40 H 7.586877 6.078517 5.815610 15.075745 4.730490 41 H 7.581910 5.305512 5.861628 14.001729 4.714329 42 H 6.413340 3.228129 2.153288 12.907866 4.017075 43 H 3.359356 7.332400 8.683961 7.746091 5.836167 44 H 7.100662 2.103225 2.150503 11.919371 4.961067 45 H 4.111276 8.209243 9.820617 5.633535 7.105770 46 H 2.449959 5.903300 8.063251 5.652172 4.887372 47 H 5.847371 9.634414 11.394773 3.494536 8.903748 48 H 4.845005 7.779920 9.937689 3.494976 7.277153 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585573 7.055353 5.333667 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688186 8.337503 6.627284 4.732190 27 C 5.224456 5.883588 7.089632 5.357432 4.124226 28 C 7.366640 7.826868 9.445988 7.699119 5.980001 29 C 6.587399 7.148822 8.359955 6.632378 5.509919 30 C 7.549444 8.033876 9.461542 7.706460 6.310486 31 C 8.923874 9.358647 10.762272 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034233 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831439 8.593223 6.950187 4.863821 46 H 4.571833 5.323597 6.260969 4.575022 3.717459 47 H 8.306026 8.709644 10.421899 8.682952 6.876285 48 H 7.049860 7.605338 8.620283 6.948000 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828982 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251663 5.585756 5.076141 26 C 9.126867 9.157732 2.511187 10.493892 10.524525 27 C 8.144113 7.609798 2.482893 9.442478 8.977620 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465712 8.779345 3.762906 10.747295 10.136996 30 C 10.484848 9.992762 4.273870 11.806906 11.365618 31 C 11.831718 11.212116 5.702387 13.139236 12.575103 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749081 34 H 2.893320 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347814 4.128542 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103968 4.406801 5.371745 43 H 7.581782 8.340967 2.220628 8.923814 9.593778 44 H 5.799101 4.891736 7.954053 6.368647 5.532803 45 H 9.238811 9.539188 2.745819 10.610358 10.881966 46 H 7.395875 6.665374 2.671191 8.646756 8.018301 47 H 11.250411 11.179503 4.655670 12.619091 12.558320 48 H 9.814873 8.872291 4.630204 11.040459 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826005 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949308 0.000000 26 C 8.828435 3.025232 11.105841 1.403814 9.022543 27 C 8.041572 3.778205 9.785981 1.403238 7.817365 28 C 9.876131 4.409237 12.213817 2.425990 9.857290 29 C 9.176639 4.960038 11.021588 2.426899 8.762316 30 C 10.039319 5.218966 12.181359 2.803782 9.743133 31 C 11.268922 6.623843 13.453287 4.232318 10.823902 32 H 4.950250 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824631 6.131946 4.666668 3.871360 34 H 2.646680 4.615635 5.107841 6.067942 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634391 5.932517 5.354972 7.593357 38 H 3.677002 5.670896 5.123913 5.636888 3.138651 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515701 2.162760 9.990762 6.337129 41 H 5.779085 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945256 5.176475 8.215611 3.150730 43 H 7.614844 1.080596 9.826472 2.948716 8.471009 44 H 3.136871 8.480022 6.223238 8.510755 1.081498 45 H 8.942390 2.727345 11.341561 2.165877 9.362328 46 H 7.479874 4.044897 8.891452 2.147419 7.155958 47 H 10.703489 5.067724 13.198258 3.408812 10.743212 48 H 9.534994 5.902241 11.182551 3.410022 8.901807 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707906 5.028301 6.822353 6.262801 7.067323 34 H 7.066009 6.564286 8.294465 7.870176 8.655770 35 H 6.256886 4.668156 7.194351 5.858268 7.028496 36 H 7.707900 6.349605 8.765010 7.592260 8.719508 37 H 6.543157 5.512459 7.634142 6.767563 7.736770 38 H 6.934137 5.335459 7.797968 6.410963 7.574401 39 H 8.812264 7.056620 9.703353 8.133862 9.406224 40 H 11.149392 10.263997 12.389974 11.596253 12.600456 41 H 11.223372 9.518523 12.161474 10.600353 11.882888 42 H 9.150941 8.588389 10.278328 9.779114 10.570097 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581285 8.231371 10.303973 9.056080 10.066702 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387482 3.251306 0.000000 34 H 10.019274 2.606012 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044179 2.473664 4.855104 4.877538 1.774104 38 H 8.744734 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320249 4.530260 4.581015 3.546730 40 H 13.959452 4.494255 6.149639 4.650774 6.436857 41 H 13.029527 5.807204 6.601972 6.115736 5.556074 42 H 11.845461 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666866 5.398420 5.927471 44 H 11.051068 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863152 7.048873 6.739105 46 H 4.596370 5.574225 4.594983 6.094894 3.779717 47 H 2.676302 8.956377 7.684085 9.112674 8.223828 48 H 2.676193 8.049180 6.786243 8.418463 6.057723 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929338 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592635 6.667337 8.347184 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033940 6.786134 7.429891 9.305714 11.177202 46 H 5.498505 4.863227 4.476316 6.057100 9.519908 47 H 9.759722 8.564830 8.809390 10.753045 13.285382 48 H 7.824552 7.156771 6.530038 8.121791 11.946771 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485545 7.610399 0.000000 44 H 5.806057 4.167960 9.290783 0.000000 45 H 11.653427 9.142858 2.248909 10.002683 0.000000 46 H 8.511179 8.086809 4.799164 7.546916 4.298550 47 H 13.206598 11.058703 4.699854 11.195299 2.451375 48 H 10.553496 10.223780 6.348142 9.081277 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798702274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3192 2879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3070 1984. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000003206 -0.000002090 2 9 0.000000308 -0.000002283 -0.000000825 3 9 -0.000000180 0.000001475 -0.000000226 4 8 -0.000000190 0.000001463 0.000000593 5 7 0.000000005 -0.000001050 0.000002978 6 7 0.000000116 -0.000000159 -0.000001297 7 7 -0.000000245 0.000000311 0.000003637 8 7 0.000000058 -0.000001060 0.000005277 9 7 -0.000000256 0.000002485 0.000000038 10 6 -0.000000002 0.000000077 0.000000065 11 6 0.000000083 -0.000000360 -0.000001678 12 6 0.000000122 -0.000001372 0.000001296 13 6 -0.000000054 0.000000427 -0.000000001 14 6 -0.000000031 0.000001095 -0.000002859 15 6 0.000000227 -0.000001091 -0.000001673 16 6 0.000000094 -0.000000773 -0.000000374 17 6 -0.000000254 0.000001988 0.000000296 18 6 0.000000149 -0.000001207 -0.000001532 19 6 0.000000091 -0.000000424 -0.000000494 20 6 -0.000000297 0.000002371 0.000000245 21 6 0.000000101 -0.000001791 0.000003859 22 6 0.000000417 -0.000002851 -0.000001872 23 6 -0.000000117 0.000001140 -0.000000203 24 6 0.000000090 -0.000000484 -0.000001144 25 6 -0.000000255 0.000000272 0.000005136 26 6 0.000000164 -0.000001386 -0.000001255 27 6 -0.000000105 0.000001169 -0.000000719 28 6 0.000000109 -0.000000632 -0.000000918 29 6 -0.000000227 0.000001940 -0.000000442 30 6 -0.000000088 0.000001036 -0.000000578 31 6 -0.000000242 0.000001705 -0.000000238 32 1 0.000000215 -0.000001340 -0.000002138 33 1 0.000000138 -0.000001503 0.000001430 34 1 0.000000256 -0.000002504 0.000000891 35 1 -0.000000154 0.000002074 -0.000002445 36 1 -0.000000090 0.000001593 -0.000002923 37 1 0.000000047 0.000000728 -0.000004102 38 1 -0.000000247 0.000001552 0.000001812 39 1 -0.000000365 0.000002949 0.000000633 40 1 0.000000191 -0.000001409 -0.000000850 41 1 -0.000000436 0.000003598 0.000000519 42 1 0.000000258 -0.000003015 0.000003437 43 1 0.000000517 -0.000003842 -0.000001987 44 1 -0.000000341 0.000001180 0.000006080 45 1 0.000000369 -0.000002671 -0.000001571 46 1 -0.000000185 0.000001903 -0.000000647 47 1 0.000000196 -0.000001357 -0.000001031 48 1 -0.000000370 0.000003243 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 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 22 23 24 25 26 27 28 94 Trust test= 0.00D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00238 0.00323 0.00338 0.00502 Eigenvalues --- 0.00551 0.00988 0.01211 0.01440 0.01497 Eigenvalues --- 0.01802 0.01831 0.01996 0.02036 0.02062 Eigenvalues --- 0.02128 0.02149 0.02158 0.02171 0.02174 Eigenvalues --- 0.02188 0.02202 0.02204 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02282 0.02329 0.02482 Eigenvalues --- 0.02507 0.02906 0.03002 0.03905 0.04599 Eigenvalues --- 0.04841 0.04923 0.05163 0.05564 0.05609 Eigenvalues --- 0.05678 0.05909 0.05976 0.06294 0.06821 Eigenvalues --- 0.06972 0.08132 0.08928 0.09279 0.12348 Eigenvalues --- 0.13397 0.13861 0.15070 0.15751 0.15928 Eigenvalues --- 0.15996 0.16005 0.16006 0.16009 0.16013 Eigenvalues --- 0.16055 0.16086 0.16250 0.16344 0.17261 Eigenvalues --- 0.17878 0.18728 0.19825 0.20424 0.21896 Eigenvalues --- 0.22515 0.22741 0.23056 0.23606 0.23892 Eigenvalues --- 0.23962 0.24283 0.24814 0.24944 0.24994 Eigenvalues --- 0.25068 0.25875 0.25959 0.26429 0.26847 Eigenvalues --- 0.27648 0.28529 0.28948 0.29673 0.30684 Eigenvalues --- 0.31704 0.32765 0.33619 0.34406 0.34448 Eigenvalues --- 0.34512 0.34537 0.34680 0.34828 0.35110 Eigenvalues --- 0.35368 0.35403 0.35468 0.35487 0.35510 Eigenvalues --- 0.35593 0.35726 0.35825 0.35925 0.36332 Eigenvalues --- 0.37343 0.41157 0.41951 0.42132 0.42419 Eigenvalues --- 0.42690 0.43156 0.44149 0.45465 0.45711 Eigenvalues --- 0.46411 0.46758 0.47294 0.47533 0.47677 Eigenvalues --- 0.47839 0.48648 0.49686 0.50884 0.51889 Eigenvalues --- 0.52957 0.54100 0.55372 0.56545 0.60926 Eigenvalues --- 0.61949 0.65197 1.25667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.54309170D-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: 0.11091 0.88909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 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2.14404 -0.00000 -0.00000 0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 -0.00000 0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 -0.00000 0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 0.00000 -0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 -0.00000 0.00000 0.00000 -0.72592 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0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 0.00000 -0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12378 -0.00000 -0.00000 0.00000 0.00000 -3.12377 D90 0.01809 -0.00000 -0.00000 0.00001 0.00000 0.01810 D91 0.01642 -0.00000 -0.00000 0.00001 0.00000 0.01642 D92 -3.12490 0.00000 -0.00000 0.00001 0.00000 -3.12489 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.193121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712745 2.562052 2 9 0 -3.569341 -1.145701 1.730546 3 9 0 -7.009926 -1.112711 -1.440150 4 8 0 -0.873817 0.292673 -1.257343 5 7 0 -2.132541 2.040586 0.733010 6 7 0 1.550749 -1.017049 0.228922 7 7 0 -1.825355 2.744004 -0.379324 8 7 0 -3.487060 3.761031 0.754707 9 7 0 8.663313 0.924590 -1.671475 10 6 0 -1.561680 -0.208912 -0.138302 11 6 0 -0.886407 -1.561314 0.255635 12 6 0 -1.439509 0.801497 1.027101 13 6 0 -3.038335 -0.457159 -0.476492 14 6 0 -0.805051 -2.512150 -0.941749 15 6 0 0.478814 -1.382264 0.865498 16 6 0 -3.969024 -0.908900 0.460820 17 6 0 -3.519367 -0.240512 -1.770139 18 6 0 2.652604 -0.967586 1.054377 19 6 0 -5.304030 -1.136668 0.169149 20 6 0 -4.850826 -0.454927 -2.114211 21 6 0 -3.124103 2.658683 1.393062 22 6 0 2.404559 -1.314522 2.360299 23 6 0 -5.722127 -0.899990 -1.132106 24 6 0 3.949580 -0.565402 0.490623 25 6 0 -2.667958 3.763303 -0.322884 26 6 0 5.112978 -0.515827 1.274677 27 6 0 4.036570 -0.219726 -0.866587 28 6 0 6.325371 -0.133903 0.724836 29 6 0 5.244002 0.163796 -1.428383 30 6 0 6.398405 0.209079 -0.633935 31 6 0 7.646689 0.603425 -1.205769 32 1 0 -1.526330 -2.011774 1.020294 33 1 0 -0.381731 1.026950 1.184753 34 1 0 -1.860909 0.400215 1.948558 35 1 0 -0.152380 -2.098520 -1.711916 36 1 0 -1.796678 -2.676636 -1.370944 37 1 0 -0.403216 -3.478152 -0.625112 38 1 0 -1.073601 1.247756 -1.313426 39 1 0 -2.815787 0.099164 -2.521707 40 1 0 -5.988855 -1.485945 0.932609 41 1 0 -5.210563 -0.283236 -3.122431 42 1 0 -3.537344 2.281102 2.318014 43 1 0 3.087667 -1.359754 3.196364 44 1 0 -2.682464 4.530202 -1.085311 45 1 0 5.078451 -0.778255 2.326751 46 1 0 3.139403 -0.256274 -1.473928 47 1 0 7.217700 -0.099706 1.340633 48 1 0 5.299192 0.428980 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610024 4.273436 6.297647 0.000000 5 N 5.074710 3.634818 6.201193 2.932762 0.000000 6 N 2.562362 5.337298 8.722392 3.130955 4.813508 7 N 5.929280 4.756348 6.548235 2.772249 1.351461 8 N 7.155221 5.003504 6.401667 4.786114 2.189777 9 N 9.352502 12.864590 15.806788 9.567010 11.116540 10 C 3.860817 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671458 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420147 2.919261 14 C 3.916587 4.080397 6.380228 2.823361 5.029360 15 C 1.749877 4.146303 7.840274 3.023488 4.307276 16 C 5.229544 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261112 9.980391 4.400903 5.661270 19 C 6.536949 2.333921 2.345315 4.868746 4.524514 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958107 3.845188 6.111475 4.205524 1.341979 22 C 1.711924 6.009373 10.154638 5.139860 5.872827 23 C 7.497995 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642535 11.141733 5.201619 6.621339 25 C 7.071431 5.396980 6.623933 4.017142 2.090296 26 C 4.702049 8.717065 12.437499 6.550307 7.702351 27 C 4.977345 8.090267 11.097364 4.952489 6.762075 28 C 6.077176 9.997025 13.545308 7.479259 8.732969 29 C 6.294781 9.453498 12.320242 6.121566 7.912480 30 C 6.766916 10.333545 13.497424 7.299373 8.831761 31 C 8.191442 11.725217 14.758605 8.526327 10.072618 32 H 2.767058 2.329900 6.077164 3.305130 4.107511 33 H 3.269238 3.896045 7.443201 2.597142 2.072888 34 H 3.415780 2.314331 6.347021 3.356147 2.059651 35 H 4.385576 4.943079 6.933370 2.538684 5.199125 36 H 4.784622 3.886558 5.443217 3.111490 5.176061 37 H 3.822157 4.584081 7.064575 3.852312 5.940668 38 H 5.207323 4.606856 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938575 2.570315 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865806 3.476942 6.140081 4.881742 2.131563 43 H 2.446002 6.819839 11.113941 6.185417 6.699328 44 H 8.004514 6.397771 7.120063 4.610580 3.131596 45 H 4.432606 8.676105 12.666107 7.030087 7.904700 46 H 4.910273 7.487789 10.185455 4.056376 6.159508 47 H 6.775012 10.844648 14.532181 8.507414 9.611299 48 H 7.118726 9.942326 12.448702 6.294188 8.254952 6 7 8 9 10 6 N 0.000000 7 N 5.090537 0.000000 8 N 6.963190 2.254247 0.000000 9 N 7.613806 10.723436 12.710756 0.000000 10 C 3.236534 2.974446 4.501666 10.401247 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589686 2.429041 3.609086 10.457747 1.547261 13 C 4.676620 3.424646 4.417049 11.843385 1.535092 14 C 3.025821 5.383726 7.030216 10.099189 2.554001 15 C 1.299098 4.887214 6.495684 8.873772 2.558903 16 C 5.525700 4.317970 4.703925 12.941573 2.577641 17 C 5.505028 3.702887 4.731620 12.238664 2.548810 18 C 1.377645 5.990285 7.755326 6.865801 4.445026 19 C 6.856083 5.240383 5.256587 14.238095 3.867873 20 C 6.840060 4.732490 5.278716 13.591580 3.844896 21 C 6.059741 2.198949 1.324540 12.302099 3.606847 22 C 2.315221 6.470652 7.940424 7.774370 4.816267 23 C 7.400056 5.387968 5.502790 14.510717 4.332961 24 C 2.454967 6.712589 8.607635 5.395741 5.558473 25 C 6.399512 1.323683 1.353564 11.759026 4.127520 26 C 3.746239 7.842365 9.618864 4.833165 6.829478 27 C 2.831108 6.586600 8.664874 4.833638 5.645434 28 C 4.880870 8.714118 10.557235 3.511223 7.934495 29 C 4.216773 7.598277 9.692132 3.511351 6.936896 30 C 5.074217 8.609350 10.595617 2.591960 7.986446 31 C 6.468753 9.746010 11.737730 1.163423 9.305560 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970863 2.734714 4.159712 9.485849 2.161044 34 H 4.074947 3.303581 3.919787 11.141761 2.194438 35 H 2.799478 5.293835 7.179043 9.319725 2.834256 36 H 4.064365 5.510668 6.987083 11.066641 2.768445 37 H 3.256437 6.387340 7.988727 10.133161 3.502421 38 H 3.794126 1.917404 4.051976 9.748852 1.934172 39 H 5.280012 3.544847 4.959310 11.540102 2.710778 40 H 7.586875 6.078516 5.815615 15.075741 4.730490 41 H 7.581913 5.305512 5.861634 14.001734 4.714329 42 H 6.413330 3.228129 2.153288 12.907834 4.017077 43 H 3.359356 7.332405 8.683960 7.746090 5.836168 44 H 7.100655 2.103225 2.150503 11.919341 4.961067 45 H 4.111276 8.209244 9.820612 5.633535 7.105771 46 H 2.449959 5.903274 8.063223 5.652172 4.887363 47 H 5.847371 9.634406 11.394757 3.494535 8.903746 48 H 4.845005 7.779890 9.937652 3.494976 7.277144 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638151 1.397087 3.635118 4.922970 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687764 6.176057 21 C 4.910132 2.533954 3.634702 6.129181 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585562 7.055351 5.333671 3.585249 25 C 5.644480 3.479058 4.239466 6.575313 6.147462 26 C 6.174473 6.688179 8.337502 6.627287 4.732190 27 C 5.224457 5.883570 7.089628 5.357440 4.124226 28 C 7.366641 7.826858 9.445987 7.699123 5.980001 29 C 6.587400 7.148803 8.359951 6.632387 5.509919 30 C 7.549444 8.033860 9.461539 7.706466 6.310485 31 C 8.923874 9.358629 10.762268 9.011572 7.720851 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542468 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767402 3.870588 2.131180 3.654899 4.951988 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634105 5.711052 3.427801 5.397404 7.034235 42 H 5.103434 2.873430 3.944154 6.408335 5.626685 43 H 4.947907 5.465531 7.199475 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831436 8.593223 6.950186 4.863821 46 H 4.571834 5.323576 6.260964 4.575031 3.717459 47 H 8.306026 8.709635 10.421898 8.682954 6.876285 48 H 7.049860 7.605316 8.620278 6.948010 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826401 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782937 4.308991 6.828973 4.544747 4.997709 22 C 6.662965 7.301159 1.373800 8.015928 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810363 1.470278 9.276799 9.178481 25 C 4.912886 4.341656 7.251657 5.585758 5.076143 26 C 9.126863 9.157734 2.511187 10.493889 10.524527 27 C 8.144109 7.609798 2.482893 9.442476 8.977622 28 C 10.326901 10.156532 3.780587 11.685773 11.535624 29 C 9.465707 8.779345 3.762906 10.747293 10.136998 30 C 10.484844 9.992762 4.273870 11.806903 11.365620 31 C 11.831713 11.212117 5.702387 13.139233 12.575105 32 H 2.737899 3.859544 4.307549 3.970047 4.827128 33 H 4.140080 4.492505 3.633505 5.471903 5.749081 34 H 2.893320 4.121859 4.800232 4.169339 5.116343 35 H 4.550028 3.846062 4.098697 5.568040 4.993860 36 H 3.346541 3.010269 5.347816 4.128548 3.849190 37 H 4.527172 4.637219 4.296703 5.489206 5.580192 38 H 4.022759 2.899190 4.939517 5.077405 4.219931 39 H 3.352852 1.084094 6.620395 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716401 4.803317 7.103957 4.406807 5.371751 43 H 7.581778 8.340969 2.220628 8.923810 9.593779 44 H 5.799102 4.891738 7.954048 6.368649 5.532805 45 H 9.238808 9.539191 2.745819 10.610355 10.881968 46 H 7.395871 6.665374 2.671191 8.646754 8.018303 47 H 11.250407 11.179505 4.655670 12.619088 12.558322 48 H 9.814868 8.872290 4.630204 11.040457 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078420 8.855041 0.000000 24 C 7.825990 2.538496 9.812600 0.000000 25 C 2.091106 7.662520 5.632858 7.949295 0.000000 26 C 8.828422 3.025232 11.105840 1.403814 9.022534 27 C 8.041548 3.778205 9.785981 1.403238 7.817342 28 C 9.876113 4.409237 12.213817 2.425990 9.857276 29 C 9.176611 4.960038 11.021588 2.426899 8.762288 30 C 10.039294 5.218966 12.181359 2.803782 9.743110 31 C 11.268894 6.623843 13.453287 4.232318 10.823874 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197897 3.824632 6.131946 4.666654 3.871360 34 H 2.646680 4.615632 5.107840 6.067930 4.137771 35 H 6.411163 4.871912 5.726669 4.901806 6.528286 36 H 6.153650 5.781688 4.315399 6.398610 6.582581 37 H 7.009778 4.634390 5.932519 5.354980 7.593357 38 H 3.677003 5.670901 5.123913 5.636886 3.138650 39 H 4.687388 7.285911 3.372849 7.435454 4.275815 40 H 5.059324 8.515696 2.162760 9.990758 6.337131 41 H 5.779090 9.440019 2.145572 9.850990 5.538663 42 H 1.081144 6.945251 5.176481 8.215594 3.150730 43 H 7.614842 1.080596 9.826470 2.948716 8.471012 44 H 3.136871 8.480025 6.223240 8.510744 1.081498 45 H 8.942383 2.727345 11.341561 2.165877 9.362327 46 H 7.479847 4.044897 8.891452 2.147419 7.155930 47 H 10.703473 5.067724 13.198258 3.408812 10.743201 48 H 9.534961 5.902241 11.182552 3.410022 8.901772 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707896 5.028278 6.822340 6.262778 7.067304 34 H 7.066000 6.564269 8.294453 7.870157 8.655753 35 H 6.256888 4.668163 7.194354 5.858276 7.028502 36 H 7.707902 6.349611 8.765013 7.592267 8.719513 37 H 6.543161 5.512472 7.634149 6.767577 7.736782 38 H 6.934138 5.335449 7.797966 6.410951 7.574393 39 H 8.812268 7.056622 9.703357 8.133864 9.406227 40 H 11.149388 10.263994 12.389969 11.596250 12.600451 41 H 11.223376 9.518527 12.161478 10.600357 11.882893 42 H 9.150926 8.588365 10.278308 9.779086 10.570071 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581277 8.231347 10.303960 9.056051 10.066679 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387461 3.251307 0.000000 34 H 10.019256 2.606013 1.778809 0.000000 35 H 8.269351 3.059450 4.267535 4.749928 0.000000 36 H 9.998162 2.496627 4.717012 4.526613 1.776005 37 H 9.044191 2.473664 4.855102 4.877538 1.774104 38 H 8.744725 4.034321 2.601602 3.461029 3.493567 39 H 10.556959 4.320246 4.530260 4.581015 3.546733 40 H 13.959448 4.494253 6.149639 4.650773 6.436863 41 H 13.029532 5.807201 6.601973 6.115736 5.556081 42 H 11.845432 4.914981 3.579815 2.546502 6.846854 43 H 6.634571 5.142896 4.666868 5.398417 5.927469 44 H 11.051041 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863149 7.048868 6.739104 46 H 4.596370 5.574226 4.594957 6.094875 3.779727 47 H 2.676302 8.956377 7.684075 9.112663 8.223830 48 H 2.676193 8.049181 6.786216 8.418442 6.057734 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822593 0.000000 39 H 3.172996 4.713254 2.411311 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300650 42 H 6.420085 7.187055 4.508347 5.357649 4.703179 43 H 6.815519 5.592633 6.667343 8.347188 9.355414 44 H 7.266685 8.339094 3.662639 4.659947 7.155294 45 H 8.033940 6.786134 7.429896 9.305719 11.177197 46 H 5.498513 4.863243 4.476300 6.057100 9.519905 47 H 9.759724 8.564835 8.809390 10.753050 13.285377 48 H 7.824561 7.156789 6.530022 8.121792 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485547 7.610395 0.000000 44 H 5.806060 4.167960 9.290788 0.000000 45 H 11.653431 9.142848 2.248909 10.002684 0.000000 46 H 8.511182 8.086783 4.799164 7.546887 4.298550 47 H 13.206603 11.058684 4.699854 11.195289 2.451375 48 H 10.553500 10.223747 6.348142 9.081240 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800923981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000313 -0.000003142 -0.000001909 2 9 0.000000263 -0.000002288 -0.000000876 3 9 -0.000000158 0.000001455 -0.000000258 4 8 -0.000000152 0.000001486 0.000000628 5 7 0.000000085 -0.000001092 0.000002987 6 7 0.000000181 -0.000000287 -0.000001141 7 7 -0.000000149 0.000000468 0.000003608 8 7 0.000000058 -0.000001211 0.000005118 9 7 -0.000000218 0.000002395 -0.000000019 10 6 0.000000007 0.000000097 0.000000008 11 6 0.000000108 -0.000000435 -0.000001691 12 6 0.000000138 -0.000001402 0.000001292 13 6 -0.000000020 0.000000444 0.000000065 14 6 -0.000000038 0.000001111 -0.000002856 15 6 0.000000369 -0.000001012 -0.000001830 16 6 0.000000125 -0.000000802 -0.000000234 17 6 -0.000000318 0.000002030 0.000000205 18 6 0.000000101 -0.000001122 -0.000001723 19 6 0.000000061 -0.000000453 -0.000000549 20 6 -0.000000285 0.000002376 0.000000251 21 6 -0.000000082 -0.000001704 0.000003841 22 6 0.000000475 -0.000002829 -0.000001972 23 6 -0.000000116 0.000001135 -0.000000195 24 6 0.000000047 -0.000000474 -0.000001111 25 6 -0.000000276 0.000000319 0.000005274 26 6 0.000000038 -0.000001395 -0.000001302 27 6 -0.000000095 0.000001183 -0.000000613 28 6 0.000000118 -0.000000665 -0.000000919 29 6 -0.000000277 0.000001925 -0.000000435 30 6 -0.000000054 0.000001039 -0.000000623 31 6 -0.000000274 0.000001759 -0.000000184 32 1 0.000000198 -0.000001351 -0.000002121 33 1 0.000000161 -0.000001495 0.000001430 34 1 0.000000230 -0.000002518 0.000000915 35 1 -0.000000158 0.000002081 -0.000002442 36 1 -0.000000106 0.000001584 -0.000002927 37 1 0.000000055 0.000000728 -0.000004105 38 1 -0.000000268 0.000001549 0.000001821 39 1 -0.000000356 0.000002975 0.000000639 40 1 0.000000198 -0.000001426 -0.000000850 41 1 -0.000000423 0.000003602 0.000000536 42 1 0.000000239 -0.000003057 0.000003449 43 1 0.000000513 -0.000003850 -0.000001954 44 1 -0.000000329 0.000001154 0.000006109 45 1 0.000000392 -0.000002661 -0.000001567 46 1 -0.000000173 0.000001916 -0.000000640 47 1 0.000000217 -0.000001369 -0.000001026 48 1 -0.000000363 0.000003229 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001645 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 0.000000041 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 22 23 24 25 26 27 95 DE= 1.73D-11 DEPred=-1.19D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00231 0.00324 0.00344 0.00490 Eigenvalues --- 0.00520 0.00988 0.01186 0.01439 0.01494 Eigenvalues --- 0.01797 0.01829 0.01989 0.02038 0.02062 Eigenvalues --- 0.02128 0.02149 0.02158 0.02171 0.02176 Eigenvalues --- 0.02189 0.02201 0.02204 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02280 0.02320 0.02473 Eigenvalues --- 0.02506 0.02884 0.02975 0.03863 0.04151 Eigenvalues --- 0.04792 0.04906 0.05156 0.05554 0.05599 Eigenvalues --- 0.05675 0.05845 0.05953 0.06294 0.06807 Eigenvalues --- 0.06888 0.08077 0.08916 0.09278 0.12328 Eigenvalues --- 0.13136 0.13463 0.15055 0.15768 0.15930 Eigenvalues --- 0.15996 0.16004 0.16006 0.16008 0.16014 Eigenvalues --- 0.16057 0.16085 0.16254 0.16337 0.17148 Eigenvalues --- 0.17842 0.18752 0.19765 0.20339 0.21887 Eigenvalues --- 0.22496 0.22768 0.23122 0.23649 0.23881 Eigenvalues --- 0.23935 0.24287 0.24815 0.24950 0.24994 Eigenvalues --- 0.25055 0.25869 0.25949 0.26457 0.26832 Eigenvalues --- 0.27665 0.28539 0.29012 0.29568 0.30741 Eigenvalues --- 0.31682 0.32844 0.33503 0.34402 0.34450 Eigenvalues --- 0.34517 0.34548 0.34679 0.34824 0.35113 Eigenvalues --- 0.35369 0.35403 0.35465 0.35488 0.35510 Eigenvalues --- 0.35593 0.35715 0.35819 0.35928 0.36315 Eigenvalues --- 0.37412 0.41130 0.41931 0.42111 0.42457 Eigenvalues --- 0.42755 0.43255 0.44192 0.45415 0.45724 Eigenvalues --- 0.46407 0.46774 0.47326 0.47531 0.47675 Eigenvalues --- 0.47838 0.48655 0.49893 0.50807 0.51948 Eigenvalues --- 0.52975 0.54113 0.55405 0.56539 0.60841 Eigenvalues --- 0.61988 0.65163 1.25706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.29966007D-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= 5.50296126D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009771 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56324 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00001 0.00001 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-2.501022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712676 2.562049 2 9 0 -3.569348 -1.145751 1.730520 3 9 0 -7.009910 -1.112729 -1.440202 4 8 0 -0.873820 0.292732 -1.257313 5 7 0 -2.132588 2.040582 0.733069 6 7 0 1.550761 -1.017037 0.228906 7 7 0 -1.825400 2.744033 -0.379243 8 7 0 -3.487139 3.761000 0.754790 9 7 0 8.663367 0.924444 -1.671509 10 6 0 -1.561686 -0.208888 -0.138289 11 6 0 -0.886397 -1.561290 0.255622 12 6 0 -1.439539 0.801497 1.027137 13 6 0 -3.038335 -0.457147 -0.476497 14 6 0 -0.805033 -2.512104 -0.941779 15 6 0 0.478823 -1.382233 0.865486 16 6 0 -3.969025 -0.908924 0.460796 17 6 0 -3.519361 -0.240473 -1.770142 18 6 0 2.652612 -0.967554 1.054364 19 6 0 -5.304025 -1.136703 0.169110 20 6 0 -4.850814 -0.454897 -2.114229 21 6 0 -3.124171 2.658643 1.393122 22 6 0 2.404561 -1.314459 2.360294 23 6 0 -5.722116 -0.899998 -1.132142 24 6 0 3.949595 -0.565397 0.490607 25 6 0 -2.668022 3.763316 -0.322789 26 6 0 5.112962 -0.515685 1.274698 27 6 0 4.036626 -0.219893 -0.866644 28 6 0 6.325365 -0.133798 0.724854 29 6 0 5.244068 0.163590 -1.428444 30 6 0 6.398440 0.209007 -0.633959 31 6 0 7.646735 0.603312 -1.205799 32 1 0 -1.526314 -2.011771 1.020274 33 1 0 -0.381766 1.026963 1.184802 34 1 0 -1.860939 0.400187 1.948583 35 1 0 -0.152368 -2.098452 -1.711941 36 1 0 -1.796658 -2.676594 -1.370974 37 1 0 -0.403183 -3.478106 -0.625160 38 1 0 -1.073616 1.247814 -1.313376 39 1 0 -2.815779 0.099232 -2.521696 40 1 0 -5.988851 -1.486009 0.932556 41 1 0 -5.210546 -0.283186 -3.122448 42 1 0 -3.537418 2.281031 2.318060 43 1 0 3.087668 -1.359683 3.196360 44 1 0 -2.682532 4.530233 -1.085196 45 1 0 5.078400 -0.777966 2.326808 46 1 0 3.139483 -0.256544 -1.474015 47 1 0 7.217669 -0.099492 1.340681 48 1 0 5.299290 0.428638 -2.478983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436861 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.609994 4.273436 6.297647 0.000000 5 N 5.074661 3.634819 6.201189 2.932762 0.000000 6 N 2.562363 5.337315 8.722394 3.130964 4.813551 7 N 5.929228 4.756351 6.548236 2.772253 1.351461 8 N 7.155171 5.003500 6.401651 4.786113 2.189776 9 N 9.352501 12.864635 15.806808 9.567056 11.116673 10 C 3.860793 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369806 2.393017 3.841149 12 C 3.671413 2.970288 6.386004 2.407819 1.449870 13 C 5.017443 2.372146 4.139073 2.420148 2.919259 14 C 3.916609 4.080385 6.380217 2.823367 5.029360 15 C 1.749877 4.146311 7.840277 3.023479 4.307280 16 C 5.229539 1.352045 3.591979 3.738472 3.485142 17 C 6.259284 3.616167 3.612980 2.747032 3.659564 18 C 2.537943 6.261128 9.980394 4.400897 5.661294 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405376 4.111147 2.355579 4.136391 4.660823 21 C 5.958060 3.845183 6.111460 4.205523 1.341979 22 C 1.711924 6.009381 10.154640 5.139837 5.872808 23 C 7.497995 3.590214 1.341107 4.994421 5.001073 24 C 3.979019 7.642559 11.141739 5.201629 6.621395 25 C 7.071379 5.396981 6.623927 4.017144 2.090296 26 C 4.702044 8.717068 12.437490 6.550281 7.702328 27 C 4.977347 8.090322 11.097390 4.952564 6.762250 28 C 6.077173 9.997037 13.545306 7.479250 8.732981 29 C 6.294783 9.453557 12.320272 6.121644 7.912666 30 C 6.766915 10.333583 13.497439 7.299408 8.831867 31 C 8.191441 11.725259 14.758624 8.526369 10.072741 32 H 2.767062 2.329898 6.077173 3.305130 4.107507 33 H 3.269182 3.896046 7.443200 2.597141 2.072888 34 H 3.415740 2.314333 6.347021 3.356146 2.059650 35 H 4.385596 4.943068 6.933352 2.538689 5.199129 36 H 4.784640 3.886537 5.443203 3.111502 5.176059 37 H 3.822196 4.584071 7.064569 3.852316 5.940668 38 H 5.207283 4.606857 6.389666 0.977364 2.436768 39 H 6.469588 4.494351 4.497689 2.325363 3.850855 40 H 6.938580 2.570315 2.609957 5.841488 5.229474 41 H 8.361058 5.195079 2.599193 4.755797 5.453323 42 H 5.865763 3.476932 6.140060 4.881739 2.131563 43 H 2.446002 6.819847 11.113945 6.185392 6.699304 44 H 8.004461 6.397773 7.120060 4.610583 3.131595 45 H 4.432598 8.676081 12.666083 7.030025 7.904591 46 H 4.910280 7.487867 10.185498 4.056509 6.159767 47 H 6.775006 10.844647 14.532169 8.507385 9.611265 48 H 7.118729 9.942402 12.448746 6.294302 8.255208 6 7 8 9 10 6 N 0.000000 7 N 5.090575 0.000000 8 N 6.963234 2.254248 0.000000 9 N 7.613809 10.723576 12.710932 0.000000 10 C 3.236551 2.974449 4.501664 10.401294 0.000000 11 C 2.497332 4.452032 5.944729 10.054388 1.562105 12 C 3.589726 2.429041 3.609085 10.457845 1.547261 13 C 4.676630 3.424649 4.417041 11.843423 1.535092 14 C 3.025805 5.383732 7.030212 10.099157 2.554001 15 C 1.299097 4.887214 6.495688 8.873774 2.558902 16 C 5.525712 4.317973 4.703917 12.941611 2.577641 17 C 5.505032 3.702888 4.731607 12.238694 2.548810 18 C 1.377645 5.990300 7.755354 6.865801 4.445031 19 C 6.856092 5.240385 5.256576 14.238127 3.867873 20 C 6.840062 4.732490 5.278700 13.591603 3.844895 21 C 6.059786 2.198949 1.324540 12.302255 3.606843 22 C 2.315221 6.470625 7.940407 7.774367 4.816256 23 C 7.400060 5.387969 5.502775 14.510742 4.332961 24 C 2.454968 6.712640 8.607702 5.395741 5.558492 25 C 6.399552 1.323683 1.353564 11.759193 4.127520 26 C 3.746240 7.842330 9.618840 4.833165 6.829465 27 C 2.831111 6.586787 8.665080 4.833637 5.645504 28 C 4.880872 8.714121 10.557253 3.511224 7.934496 29 C 4.216777 7.598479 9.692361 3.511351 6.936968 30 C 5.074220 8.609459 10.595752 2.591960 7.986485 31 C 6.468756 9.746138 11.737890 1.163423 9.305604 32 H 3.329287 4.966464 6.102475 10.940597 2.143340 33 H 2.970915 2.734711 4.159713 9.485961 2.161044 34 H 4.074986 3.303581 3.919787 11.141855 2.194439 35 H 2.799463 5.293843 7.179041 9.319696 2.834256 36 H 4.064352 5.510676 6.987075 11.066613 2.768446 37 H 3.256407 6.387346 7.988723 10.133096 3.502421 38 H 3.794145 1.917409 4.051977 9.748931 1.934172 39 H 5.280014 3.544846 4.959298 11.540130 2.710778 40 H 7.586884 6.078519 5.815605 15.075773 4.730490 41 H 7.581912 5.305511 5.861616 14.001752 4.714329 42 H 6.413375 3.228129 2.153288 12.907988 4.017072 43 H 3.359356 7.332371 8.683936 7.746084 5.836155 44 H 7.100693 2.103225 2.150503 11.919518 4.961068 45 H 4.111275 8.209119 9.820485 5.633536 7.105723 46 H 2.449964 5.903562 8.063520 5.652171 4.887476 47 H 5.847373 9.634358 11.394717 3.494536 8.903729 48 H 4.845008 7.780178 9.937971 3.494976 7.277244 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530068 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814217 4.491230 17 C 3.575021 3.638149 1.397087 3.635116 4.922969 18 C 3.676289 4.458249 5.915313 4.280833 2.221034 19 C 4.438829 4.407616 2.451930 4.833915 5.829799 20 C 4.749410 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634692 6.129175 5.439545 22 C 3.914202 4.586031 6.197377 4.758101 2.438752 23 C 5.074187 5.089011 2.797976 5.178111 6.532588 24 C 4.943060 5.585610 7.055365 5.333656 3.585250 25 C 5.644481 3.479057 4.239464 6.575315 6.147463 26 C 6.174473 6.688163 8.337491 6.627301 4.732189 27 C 5.224460 5.883709 7.089681 5.357381 4.124230 28 C 7.366642 7.826869 9.445986 7.699128 5.980001 29 C 6.587404 7.148945 8.360007 6.632330 5.509922 30 C 7.549448 8.033941 9.461568 7.706440 6.310488 31 C 8.923878 9.358721 10.762303 9.011542 7.720853 32 H 1.094130 2.814614 2.635030 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150482 2.578140 34 H 2.768256 1.089811 2.828832 4.236811 3.134423 35 H 2.167635 4.191546 3.542458 1.090975 2.748545 36 H 2.172163 4.239763 2.695885 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718941 38 H 3.223021 2.410622 2.732650 3.787770 3.751619 39 H 3.767405 3.870586 2.131180 3.654903 4.951984 40 H 5.147713 5.092923 3.427759 5.606958 6.468854 41 H 5.634108 5.711050 3.427801 5.397401 7.034233 42 H 5.103429 2.873429 3.944141 6.408324 5.626692 43 H 4.947907 5.465513 7.199469 5.797015 3.498508 44 H 6.490805 4.462113 5.036970 7.289724 6.982591 45 H 6.362564 6.831353 8.593185 6.950229 4.863817 46 H 4.571839 5.323782 6.261047 4.574935 3.717466 47 H 8.306027 8.709612 10.421884 8.682975 6.876284 48 H 7.049865 7.605506 8.620357 6.947929 6.140165 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.648446 6.826399 0.000000 19 C 1.385349 2.783695 8.007519 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782928 4.308978 6.829003 4.544736 4.997694 22 C 6.662968 7.301150 1.373800 8.015933 8.567419 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926124 7.810369 1.470278 9.276812 9.178485 25 C 4.912885 4.341651 7.251677 5.585755 5.076136 26 C 9.126859 9.157718 2.511186 10.493885 10.524512 27 C 8.144158 7.609840 2.482894 9.442515 8.977655 28 C 10.326906 10.156525 3.780587 11.685777 11.535617 29 C 9.465759 8.779391 3.762907 10.747335 10.137034 30 C 10.484874 9.992783 4.273870 11.806929 11.365636 31 C 11.831748 11.212143 5.702387 13.139263 12.575125 32 H 2.737904 3.859553 4.307549 3.970054 4.827138 33 H 4.140081 4.492504 3.633533 5.471903 5.749079 34 H 2.893321 4.121859 4.800259 4.169340 5.116342 35 H 4.550014 3.846051 4.098693 5.568023 4.993846 36 H 3.346523 3.010270 5.347811 4.128529 3.849186 37 H 4.527165 4.637220 4.296691 5.489197 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657859 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716386 4.803301 7.103992 4.406789 5.371731 43 H 7.581781 8.340959 2.220628 8.923815 9.593773 44 H 5.799102 4.891735 7.954064 6.368648 5.532801 45 H 9.238780 9.539150 2.745816 10.610331 10.881933 46 H 7.395943 6.665444 2.671194 8.646813 8.018358 47 H 11.250399 11.179485 4.655669 12.619081 12.558304 48 H 9.814939 8.872359 4.630205 11.040516 10.195013 21 22 23 24 25 21 C 0.000000 22 C 6.876615 0.000000 23 C 5.078406 8.855042 0.000000 24 C 7.826055 2.538495 9.812608 0.000000 25 C 2.091106 7.662495 5.632853 7.949354 0.000000 26 C 8.828405 3.025227 11.105832 1.403814 9.022501 27 C 8.041736 3.778206 9.786014 1.403238 7.817546 28 C 9.876134 4.409232 12.213815 2.425990 9.857284 29 C 9.176816 4.960037 11.021624 2.426899 8.762515 30 C 10.039417 5.218963 12.181378 2.803782 9.743237 31 C 11.269037 6.623840 13.453309 4.232318 10.824026 32 H 4.950245 4.211137 4.844965 5.688420 6.038123 33 H 3.197899 3.824612 6.131945 4.666713 3.871359 34 H 2.646679 4.615627 5.107840 6.067978 4.137770 35 H 6.411160 4.871922 5.726652 4.901793 6.528290 36 H 6.153639 5.781696 4.315386 6.398598 6.582583 37 H 7.009773 4.634407 5.932513 5.354950 7.593359 38 H 3.677003 5.670873 5.123914 5.636908 3.138653 39 H 4.687376 7.285897 3.372849 7.435455 4.275808 40 H 5.059313 8.515705 2.162761 9.990774 6.337129 41 H 5.779074 9.440012 2.145572 9.850990 5.538655 42 H 1.081144 6.945246 5.176460 8.215662 3.150730 43 H 7.614825 1.080596 9.826471 2.948713 8.470979 44 H 3.136871 8.479996 6.223237 8.510800 1.081498 45 H 8.942272 2.727337 11.341533 2.165876 9.362193 46 H 7.480117 4.044900 8.891504 2.147420 7.156235 47 H 10.703444 5.067718 13.198246 3.408812 10.743151 48 H 9.535241 5.902241 11.182604 3.410022 8.902096 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707879 5.028446 6.822354 6.262945 7.067400 34 H 7.065992 6.564395 8.294469 7.870287 8.655832 35 H 6.256906 4.668103 7.194363 5.858219 7.028478 36 H 7.707915 6.349561 8.765019 7.592218 8.719491 37 H 6.543185 5.512366 7.634153 6.767471 7.736728 38 H 6.934104 5.335569 7.797957 6.411077 7.574453 39 H 8.812246 7.056663 9.703345 8.133909 9.406245 40 H 11.149388 10.264032 12.389977 11.596291 12.600478 41 H 11.223358 9.518553 12.161467 10.600387 11.882903 42 H 9.150918 8.588544 10.278336 9.779281 10.570193 43 H 2.916665 4.325234 4.253683 5.325339 5.300316 44 H 9.581237 8.231558 10.303964 9.056289 10.066810 45 H 1.084859 3.405124 2.129819 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146594 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875124 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387567 3.251302 0.000000 34 H 10.019344 2.606007 1.778809 0.000000 35 H 8.269324 3.059451 4.267548 4.749931 0.000000 36 H 9.998137 2.496626 4.717017 4.526607 1.776005 37 H 9.044131 2.473664 4.855108 4.877537 1.774104 38 H 8.744797 4.034321 2.601600 3.461029 3.493572 39 H 10.556983 4.320255 4.530258 4.581014 3.546727 40 H 13.959478 4.494258 6.149639 4.650774 6.436845 41 H 13.029547 5.807212 6.601970 6.115735 5.556067 42 H 11.845573 4.914970 3.579818 2.546500 6.846848 43 H 6.634565 5.142898 4.666842 5.398408 5.927481 44 H 11.051199 6.969050 4.766478 5.190000 7.122780 45 H 4.580784 6.844820 5.863050 7.048797 6.739148 46 H 4.596369 5.574223 4.595203 6.095055 3.779619 47 H 2.676302 8.956378 7.684049 9.112648 8.223855 48 H 2.676193 8.049178 6.786436 8.418612 6.057649 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990875 4.822596 0.000000 39 H 3.173008 4.713259 2.411310 0.000000 40 H 4.929323 6.131445 6.056198 4.951083 0.000000 41 H 4.522245 6.289252 4.767693 2.498410 4.300651 42 H 6.420067 7.187045 4.508346 5.357634 4.703162 43 H 6.815529 5.592654 6.667311 8.347173 9.355424 44 H 7.266691 8.339098 3.662643 4.659942 7.155294 45 H 8.033978 6.786209 7.429806 9.305672 11.177179 46 H 5.498431 4.863075 4.476505 6.057174 9.519961 47 H 9.759744 8.564867 8.809350 10.753024 13.285374 48 H 7.824489 7.156641 6.530208 8.121865 11.946824 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485539 7.610386 0.000000 44 H 5.806054 4.167960 9.290750 0.000000 45 H 11.653395 9.142749 2.248896 10.002540 0.000000 46 H 8.511229 8.087034 4.799167 7.547203 4.298550 47 H 13.206581 11.058664 4.699844 11.195231 2.451376 48 H 10.553549 10.224010 6.348140 9.081586 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741637 0.0622686 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1785408263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3038 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3554. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000485 -0.000003035 -0.000002241 2 9 0.000000303 -0.000002304 -0.000000801 3 9 -0.000000222 0.000001443 -0.000000257 4 8 -0.000000169 0.000001560 0.000000613 5 7 -0.000000012 -0.000000876 0.000002974 6 7 -0.000000050 -0.000000156 -0.000001351 7 7 -0.000000241 0.000000228 0.000003769 8 7 -0.000000157 -0.000001065 0.000005343 9 7 -0.000000367 0.000002353 0.000000057 10 6 -0.000000093 -0.000000028 0.000000187 11 6 0.000000063 -0.000000286 -0.000001730 12 6 0.000000131 -0.000001347 0.000001343 13 6 -0.000000084 0.000000463 -0.000000123 14 6 -0.000000035 0.000001100 -0.000002842 15 6 0.000000092 -0.000001210 -0.000001557 16 6 0.000000145 -0.000000737 -0.000000473 17 6 -0.000000106 0.000001992 0.000000501 18 6 0.000000303 -0.000001261 -0.000001342 19 6 0.000000066 -0.000000451 -0.000000529 20 6 -0.000000333 0.000002372 0.000000231 21 6 0.000000221 -0.000002047 0.000003788 22 6 0.000000356 -0.000002888 -0.000001799 23 6 -0.000000069 0.000001140 -0.000000138 24 6 0.000000117 -0.000000478 -0.000001142 25 6 -0.000000079 0.000000275 0.000005037 26 6 0.000000198 -0.000001363 -0.000001293 27 6 -0.000000074 0.000001261 -0.000000837 28 6 0.000000076 -0.000000689 -0.000000924 29 6 -0.000000251 0.000001964 -0.000000414 30 6 -0.000000140 0.000001005 -0.000000508 31 6 0.000000010 0.000001846 -0.000000322 32 1 0.000000243 -0.000001339 -0.000002148 33 1 0.000000084 -0.000001492 0.000001431 34 1 0.000000282 -0.000002492 0.000000851 35 1 -0.000000165 0.000002067 -0.000002446 36 1 -0.000000078 0.000001585 -0.000002921 37 1 0.000000057 0.000000723 -0.000004110 38 1 -0.000000223 0.000001532 0.000001776 39 1 -0.000000395 0.000002938 0.000000626 40 1 0.000000188 -0.000001416 -0.000000862 41 1 -0.000000436 0.000003604 0.000000494 42 1 0.000000244 -0.000002988 0.000003398 43 1 0.000000432 -0.000003861 -0.000002018 44 1 -0.000000361 0.000001252 0.000006033 45 1 0.000000468 -0.000002671 -0.000001531 46 1 -0.000000243 0.000001912 -0.000000629 47 1 0.000000195 -0.000001389 -0.000001041 48 1 -0.000000374 0.000003254 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006033 RMS 0.000001644 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 0.000000049 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 22 23 24 25 26 27 28 96 DE= 4.77D-11 DEPred=-2.50D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00224 0.00331 0.00355 0.00485 Eigenvalues --- 0.00527 0.00986 0.01201 0.01436 0.01494 Eigenvalues --- 0.01798 0.01832 0.01985 0.02043 0.02062 Eigenvalues --- 0.02127 0.02149 0.02158 0.02171 0.02176 Eigenvalues --- 0.02189 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02321 0.02469 Eigenvalues --- 0.02506 0.02868 0.02956 0.03904 0.04616 Eigenvalues --- 0.04792 0.04906 0.05159 0.05562 0.05602 Eigenvalues --- 0.05674 0.05857 0.05942 0.06303 0.06812 Eigenvalues --- 0.06969 0.08083 0.08916 0.09278 0.12333 Eigenvalues --- 0.13321 0.13771 0.15109 0.15756 0.15929 Eigenvalues --- 0.15995 0.16005 0.16006 0.16008 0.16014 Eigenvalues --- 0.16055 0.16085 0.16262 0.16333 0.17159 Eigenvalues --- 0.17849 0.18795 0.19870 0.20437 0.21900 Eigenvalues --- 0.22508 0.22742 0.23073 0.23673 0.23866 Eigenvalues --- 0.23944 0.24285 0.24823 0.24951 0.24996 Eigenvalues --- 0.25059 0.25869 0.25915 0.26459 0.26891 Eigenvalues --- 0.27678 0.28540 0.29039 0.29721 0.30737 Eigenvalues --- 0.31681 0.32768 0.33498 0.34421 0.34453 Eigenvalues --- 0.34513 0.34542 0.34699 0.34825 0.35120 Eigenvalues --- 0.35366 0.35403 0.35464 0.35488 0.35508 Eigenvalues --- 0.35593 0.35729 0.35816 0.35929 0.36309 Eigenvalues --- 0.37470 0.41140 0.41929 0.42051 0.42448 Eigenvalues --- 0.42739 0.43315 0.44160 0.45457 0.45721 Eigenvalues --- 0.46417 0.46778 0.47231 0.47531 0.47674 Eigenvalues --- 0.47839 0.48672 0.49806 0.50774 0.51908 Eigenvalues --- 0.52949 0.54129 0.55321 0.56559 0.60874 Eigenvalues --- 0.61947 0.65111 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.01284275D-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: 0.48242 0.51758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004846 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.051342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712702 2.562054 2 9 0 -3.569346 -1.145728 1.730531 3 9 0 -7.009914 -1.112725 -1.440183 4 8 0 -0.873817 0.292707 -1.257324 5 7 0 -2.132570 2.040585 0.733042 6 7 0 1.550756 -1.017040 0.228916 7 7 0 -1.825382 2.744021 -0.379280 8 7 0 -3.487110 3.761013 0.754749 9 7 0 8.663343 0.924505 -1.671499 10 6 0 -1.561683 -0.208898 -0.138293 11 6 0 -0.886401 -1.561299 0.255631 12 6 0 -1.439528 0.801499 1.027123 13 6 0 -3.038334 -0.457152 -0.476494 14 6 0 -0.805040 -2.512124 -0.941761 15 6 0 0.478819 -1.382244 0.865495 16 6 0 -3.969024 -0.908913 0.460806 17 6 0 -3.519361 -0.240491 -1.770141 18 6 0 2.652609 -0.967567 1.054372 19 6 0 -5.304027 -1.136689 0.169125 20 6 0 -4.850816 -0.454913 -2.114223 21 6 0 -3.124145 2.658661 1.393093 22 6 0 2.404561 -1.314485 2.360299 23 6 0 -5.722119 -0.899997 -1.132129 24 6 0 3.949589 -0.565399 0.490615 25 6 0 -2.667997 3.763310 -0.322835 26 6 0 5.112974 -0.515761 1.274685 27 6 0 4.036598 -0.219807 -0.866615 28 6 0 6.325371 -0.133858 0.724841 29 6 0 5.244035 0.163693 -1.428415 30 6 0 6.398425 0.209037 -0.633951 31 6 0 7.646714 0.603360 -1.205790 32 1 0 -1.526321 -2.011769 1.020287 33 1 0 -0.381752 1.026961 1.184782 34 1 0 -1.860928 0.400202 1.948573 35 1 0 -0.152373 -2.098482 -1.711926 36 1 0 -1.796666 -2.676613 -1.370955 37 1 0 -0.403196 -3.478125 -0.625133 38 1 0 -1.073609 1.247789 -1.313397 39 1 0 -2.815780 0.099200 -2.521701 40 1 0 -5.988853 -1.485982 0.932576 41 1 0 -5.210549 -0.283212 -3.122443 42 1 0 -3.537390 2.281063 2.318037 43 1 0 3.087669 -1.359713 3.196364 44 1 0 -2.682506 4.530218 -1.085251 45 1 0 5.078431 -0.778117 2.326777 46 1 0 3.139441 -0.256403 -1.473969 47 1 0 7.217689 -0.099611 1.340651 48 1 0 5.299240 0.428810 -2.478937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610006 4.273436 6.297648 0.000000 5 N 5.074684 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337308 8.722392 3.130959 4.813534 7 N 5.929252 4.756349 6.548234 2.772251 1.351461 8 N 7.155195 5.003501 6.401656 4.786113 2.189776 9 N 9.352502 12.864616 15.806796 9.567033 11.116617 10 C 3.860804 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671434 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919259 14 C 3.916599 4.080389 6.380220 2.823365 5.029360 15 C 1.749877 4.146308 7.840276 3.023482 4.307279 16 C 5.229543 1.352045 3.591979 3.738472 3.485143 17 C 6.259289 3.616166 3.612980 2.747032 3.659566 18 C 2.537944 6.261123 9.980393 4.400899 5.661287 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958083 3.845185 6.111465 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139847 5.872820 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642550 11.141735 5.201624 6.621373 25 C 7.071404 5.396980 6.623928 4.017142 2.090296 26 C 4.702047 8.717071 12.437495 6.550294 7.702349 27 C 4.977346 8.090296 11.097374 4.952525 6.762167 28 C 6.077175 9.997036 13.545307 7.479254 8.732985 29 C 6.294782 9.453529 12.320254 6.121604 7.912580 30 C 6.766916 10.333567 13.497430 7.299390 8.831823 31 C 8.191442 11.725242 14.758612 8.526348 10.072690 32 H 2.767060 2.329898 6.077169 3.305130 4.107508 33 H 3.269208 3.896046 7.443200 2.597141 2.072888 34 H 3.415760 2.314332 6.347021 3.356146 2.059651 35 H 4.385587 4.943071 6.933356 2.538687 5.199127 36 H 4.784631 3.886544 5.443206 3.111499 5.176060 37 H 3.822178 4.584074 7.064570 3.852314 5.940668 38 H 5.207301 4.606856 6.389665 0.977365 2.436767 39 H 6.469594 4.494351 4.497689 2.325363 3.850857 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865784 3.476936 6.140069 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185402 6.699319 44 H 8.004486 6.397771 7.120059 4.610581 3.131596 45 H 4.432603 8.676099 12.666098 7.030057 7.904657 46 H 4.910276 7.487827 10.185472 4.056439 6.159639 47 H 6.775010 10.844653 14.532176 8.507400 9.611294 48 H 7.118727 9.942364 12.448719 6.294243 8.255084 6 7 8 9 10 6 N 0.000000 7 N 5.090559 0.000000 8 N 6.963216 2.254247 0.000000 9 N 7.613807 10.723517 12.710859 0.000000 10 C 3.236544 2.974448 4.501664 10.401273 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589710 2.429041 3.609086 10.457805 1.547261 13 C 4.676625 3.424647 4.417043 11.843405 1.535092 14 C 3.025812 5.383729 7.030212 10.099169 2.554001 15 C 1.299097 4.887215 6.495687 8.873773 2.558902 16 C 5.525707 4.317971 4.703919 12.941593 2.577641 17 C 5.505029 3.702886 4.731611 12.238677 2.548810 18 C 1.377645 5.990296 7.755346 6.865801 4.445030 19 C 6.856088 5.240383 5.256579 14.238112 3.867873 20 C 6.840060 4.732489 5.278705 13.591589 3.844895 21 C 6.059768 2.198949 1.324540 12.302190 3.606844 22 C 2.315221 6.470640 7.940419 7.774370 4.816262 23 C 7.400057 5.387968 5.502780 14.510728 4.332961 24 C 2.454968 6.712621 8.607677 5.395741 5.558484 25 C 6.399535 1.323683 1.353564 11.759123 4.127519 26 C 3.746239 7.842357 9.618865 4.833166 6.829474 27 C 2.831109 6.586698 8.664983 4.833638 5.645469 28 C 4.880871 8.714130 10.557258 3.511224 7.934498 29 C 4.216774 7.598384 9.692255 3.511351 6.936933 30 C 5.074219 8.609413 10.595697 2.591960 7.986467 31 C 6.468754 9.746084 11.737824 1.163423 9.305584 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970894 2.734713 4.159713 9.485915 2.161044 34 H 4.074971 3.303581 3.919787 11.141817 2.194439 35 H 2.799470 5.293839 7.179041 9.319707 2.834255 36 H 4.064358 5.510673 6.987077 11.066624 2.768446 37 H 3.256419 6.387343 7.988724 10.133122 3.502421 38 H 3.794136 1.917406 4.051976 9.748896 1.934172 39 H 5.280012 3.544845 4.959302 11.540113 2.710778 40 H 7.586880 6.078517 5.815608 15.075758 4.730490 41 H 7.581911 5.305510 5.861622 14.001739 4.714329 42 H 6.413357 3.228129 2.153288 12.907925 4.017074 43 H 3.359356 7.332389 8.683952 7.746089 5.836162 44 H 7.100677 2.103225 2.150503 11.919443 4.961067 45 H 4.111276 8.209192 9.820563 5.633536 7.105751 46 H 2.449961 5.903419 8.063373 5.652172 4.887418 47 H 5.847372 9.634394 11.394754 3.494536 8.903740 48 H 4.845006 7.780038 9.937818 3.494976 7.277193 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458242 5.915311 4.280834 2.221034 19 C 4.438828 4.407617 2.451930 4.833919 5.829797 20 C 4.749409 4.804531 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586040 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585592 7.055359 5.333661 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688179 8.337498 6.627291 4.732189 27 C 5.224457 5.883644 7.089653 5.357409 4.124227 28 C 7.366641 7.826872 9.445988 7.699122 5.980001 29 C 6.587401 7.148879 8.359978 6.632355 5.509920 30 C 7.549446 8.033908 9.461554 7.706450 6.310486 31 C 8.923875 9.358683 10.762286 9.011554 7.720852 32 H 1.094130 2.814615 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191545 3.542460 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606962 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408328 5.626690 43 H 4.947907 5.465524 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831404 8.593208 6.950205 4.863820 46 H 4.571835 5.323681 6.261003 4.574982 3.717461 47 H 8.306027 8.709633 10.421893 8.682961 6.876284 48 H 7.049861 7.605415 8.620315 6.947966 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308982 6.828994 4.544740 4.997700 22 C 6.662968 7.301154 1.373800 8.015933 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810365 1.470278 9.276806 9.178482 25 C 4.912884 4.341651 7.251672 5.585755 5.076137 26 C 9.126864 9.157726 2.511187 10.493889 10.524519 27 C 8.144133 7.609817 2.482893 9.442494 8.977635 28 C 10.326906 10.156528 3.780587 11.685777 11.535620 29 C 9.465733 8.779365 3.762906 10.747313 10.137013 30 C 10.484860 9.992771 4.273870 11.806916 11.365626 31 C 11.831732 11.212128 5.702387 13.139248 12.575112 32 H 2.737902 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633524 5.471903 5.749080 34 H 2.893320 4.121859 4.800251 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568028 4.993849 36 H 3.346528 3.010269 5.347813 4.128534 3.849186 37 H 4.527167 4.637219 4.296695 5.489200 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803307 7.103981 4.406796 5.371739 43 H 7.581782 8.340964 2.220628 8.923815 9.593776 44 H 5.799101 4.891734 7.954060 6.368646 5.532800 45 H 9.238799 9.539172 2.745818 10.610347 10.881953 46 H 7.395905 6.665405 2.671192 8.646781 8.018326 47 H 11.250407 11.179496 4.655669 12.619088 12.558313 48 H 9.814902 8.872321 4.630204 11.040484 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826030 2.538496 9.812603 0.000000 25 C 2.091106 7.662509 5.632854 7.949332 0.000000 26 C 8.828426 3.025230 11.105837 1.403814 9.022528 27 C 8.041648 3.778206 9.785995 1.403238 7.817449 28 C 9.876137 4.409235 12.213816 2.425990 9.857293 29 C 9.176721 4.960038 11.021604 2.426899 8.762409 30 C 10.039367 5.218965 12.181367 2.803782 9.743185 31 C 11.268978 6.623842 13.453297 4.232318 10.823963 32 H 4.950247 4.211136 4.844961 5.688421 6.038123 33 H 3.197899 3.824624 6.131945 4.666691 3.871360 34 H 2.646679 4.615633 5.107840 6.067960 4.137770 35 H 6.411161 4.871917 5.726657 4.901798 6.528288 36 H 6.153643 5.781691 4.315389 6.398603 6.582582 37 H 7.009775 4.634397 5.932514 5.354961 7.593358 38 H 3.677002 5.670886 5.123913 5.636899 3.138651 39 H 4.687381 7.285903 3.372849 7.435453 4.275810 40 H 5.059317 8.515703 2.162760 9.990767 6.337128 41 H 5.779080 9.440015 2.145572 9.850988 5.538656 42 H 1.081144 6.945253 5.176468 8.215636 3.150730 43 H 7.614837 1.080596 9.826472 2.948715 8.470998 44 H 3.136871 8.480013 6.223236 8.510779 1.081498 45 H 8.942341 2.727342 11.341550 2.165877 9.362273 46 H 7.479984 4.044898 8.891474 2.147419 7.156084 47 H 10.703474 5.067722 13.198253 3.408812 10.743190 48 H 9.535107 5.902241 11.182574 3.410022 8.901940 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707897 5.028368 6.822357 6.262868 7.067361 34 H 7.066004 6.564336 8.294470 7.870228 8.655800 35 H 6.256895 4.668131 7.194355 5.858245 7.028487 36 H 7.707906 6.349585 8.765013 7.592240 8.719499 37 H 6.543167 5.512415 7.634145 6.767519 7.736749 38 H 6.934124 5.335510 7.797965 6.411015 7.574426 39 H 8.812256 7.056639 9.703349 8.133883 9.406233 40 H 11.149391 10.264012 12.389976 11.596270 12.600466 41 H 11.223366 9.518536 12.161470 10.600368 11.882894 42 H 9.150934 8.588461 10.278335 9.779191 10.570144 43 H 2.916670 4.325234 4.253688 5.325341 5.300320 44 H 9.581268 8.231458 10.303974 9.056178 10.066756 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387523 3.251304 0.000000 34 H 10.019308 2.606009 1.778809 0.000000 35 H 8.269334 3.059451 4.267544 4.749930 0.000000 36 H 9.998146 2.496626 4.717016 4.526609 1.776005 37 H 9.044155 2.473664 4.855106 4.877537 1.774104 38 H 8.744764 4.034321 2.601601 3.461029 3.493570 39 H 10.556968 4.320252 4.530259 4.581015 3.546728 40 H 13.959464 4.494256 6.149639 4.650774 6.436850 41 H 13.029535 5.807208 6.601971 6.115736 5.556070 42 H 11.845515 4.914974 3.579817 2.546501 6.846850 43 H 6.634569 5.142897 4.666857 5.398416 5.927475 44 H 11.051133 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844820 5.863110 7.048843 6.739124 46 H 4.596370 5.574223 4.595083 6.094967 3.779672 47 H 2.676302 8.956377 7.684073 9.112666 8.223839 48 H 2.676193 8.049178 6.786332 8.418531 6.057689 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173004 4.713257 2.411310 0.000000 40 H 4.929330 6.131448 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420073 7.187049 4.508346 5.357640 4.703169 43 H 6.815523 5.592642 6.667326 8.347179 9.355422 44 H 7.266688 8.339096 3.662641 4.659942 7.155293 45 H 8.033957 6.786166 7.429855 9.305696 11.177193 46 H 5.498471 4.863157 4.476401 6.057132 9.519931 47 H 9.759731 8.564844 8.809374 10.753036 13.285379 48 H 7.824523 7.156711 6.530115 8.121823 11.946794 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485543 7.610395 0.000000 44 H 5.806054 4.167960 9.290771 0.000000 45 H 11.653414 9.142813 2.248905 10.002624 0.000000 46 H 8.511200 8.086911 4.799166 7.547046 4.298550 47 H 13.206591 11.058690 4.699851 11.195275 2.451375 48 H 10.553518 10.223885 6.348142 9.081419 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792424541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2520 2098. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3529. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000518 -0.000003117 -0.000002189 2 9 0.000000314 -0.000002315 -0.000000692 3 9 -0.000000148 0.000001460 -0.000000242 4 8 -0.000000204 0.000001478 0.000000589 5 7 -0.000000000 -0.000000987 0.000002970 6 7 0.000000025 -0.000000234 -0.000001498 7 7 -0.000000144 0.000000323 0.000003776 8 7 -0.000000091 -0.000001080 0.000005321 9 7 -0.000000316 0.000002367 0.000000036 10 6 -0.000000027 0.000000054 0.000000129 11 6 0.000000075 -0.000000330 -0.000001703 12 6 0.000000110 -0.000001338 0.000001320 13 6 -0.000000052 0.000000443 -0.000000067 14 6 -0.000000021 0.000001098 -0.000002864 15 6 0.000000081 -0.000001132 -0.000001562 16 6 0.000000043 -0.000000733 -0.000000579 17 6 -0.000000212 0.000001999 0.000000390 18 6 0.000000205 -0.000001247 -0.000001275 19 6 0.000000075 -0.000000453 -0.000000527 20 6 -0.000000302 0.000002370 0.000000266 21 6 0.000000125 -0.000001912 0.000003785 22 6 0.000000364 -0.000002857 -0.000001772 23 6 -0.000000117 0.000001129 -0.000000152 24 6 0.000000115 -0.000000456 -0.000001140 25 6 -0.000000192 0.000000248 0.000005088 26 6 0.000000310 -0.000001368 -0.000001212 27 6 -0.000000122 0.000001223 -0.000000834 28 6 0.000000106 -0.000000633 -0.000000984 29 6 -0.000000162 0.000001940 -0.000000433 30 6 -0.000000121 0.000001005 -0.000000478 31 6 -0.000000160 0.000001793 -0.000000267 32 1 0.000000247 -0.000001340 -0.000002144 33 1 0.000000112 -0.000001500 0.000001434 34 1 0.000000280 -0.000002484 0.000000852 35 1 -0.000000162 0.000002072 -0.000002444 36 1 -0.000000076 0.000001590 -0.000002914 37 1 0.000000054 0.000000727 -0.000004104 38 1 -0.000000233 0.000001551 0.000001800 39 1 -0.000000368 0.000002960 0.000000640 40 1 0.000000196 -0.000001419 -0.000000862 41 1 -0.000000440 0.000003605 0.000000500 42 1 0.000000242 -0.000003009 0.000003417 43 1 0.000000493 -0.000003822 -0.000002033 44 1 -0.000000344 0.000001222 0.000006053 45 1 0.000000356 -0.000002670 -0.000001568 46 1 -0.000000224 0.000001909 -0.000000656 47 1 0.000000172 -0.000001372 -0.000001048 48 1 -0.000000379 0.000003243 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000025 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 22 23 24 25 26 27 97 DE= -4.37D-11 DEPred=-2.05D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00230 0.00329 0.00355 0.00478 Eigenvalues --- 0.00530 0.00989 0.01196 0.01435 0.01495 Eigenvalues --- 0.01796 0.01831 0.01988 0.02042 0.02062 Eigenvalues --- 0.02127 0.02148 0.02158 0.02171 0.02176 Eigenvalues --- 0.02189 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02324 0.02471 Eigenvalues --- 0.02506 0.02849 0.02963 0.03888 0.04309 Eigenvalues --- 0.04778 0.04902 0.05152 0.05557 0.05598 Eigenvalues --- 0.05673 0.05845 0.05937 0.06310 0.06814 Eigenvalues --- 0.06904 0.08077 0.08914 0.09274 0.12305 Eigenvalues --- 0.13273 0.13642 0.15113 0.15738 0.15930 Eigenvalues --- 0.15995 0.16005 0.16006 0.16008 0.16014 Eigenvalues --- 0.16056 0.16083 0.16258 0.16332 0.17140 Eigenvalues --- 0.17831 0.18730 0.19867 0.20437 0.21898 Eigenvalues --- 0.22505 0.22723 0.23088 0.23670 0.23870 Eigenvalues --- 0.23929 0.24284 0.24823 0.24961 0.24993 Eigenvalues --- 0.25058 0.25871 0.25914 0.26471 0.26921 Eigenvalues --- 0.27684 0.28521 0.29106 0.29850 0.30648 Eigenvalues --- 0.31685 0.32762 0.33497 0.34421 0.34452 Eigenvalues --- 0.34515 0.34542 0.34685 0.34822 0.35117 Eigenvalues --- 0.35365 0.35403 0.35464 0.35488 0.35508 Eigenvalues --- 0.35593 0.35730 0.35817 0.35928 0.36306 Eigenvalues --- 0.37492 0.41147 0.41894 0.42075 0.42437 Eigenvalues --- 0.42752 0.43318 0.44156 0.45447 0.45722 Eigenvalues --- 0.46411 0.46778 0.47277 0.47533 0.47675 Eigenvalues --- 0.47843 0.48670 0.49862 0.50872 0.51875 Eigenvalues --- 0.52968 0.54103 0.55361 0.56549 0.60820 Eigenvalues --- 0.61930 0.65131 1.25610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.73091515D-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)= 0.00001532 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12096 0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14079 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 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0.00000 0.00596 D25 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D27 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 -0.00000 0.00000 0.00000 -0.92507 D31 1.24619 0.00000 -0.00000 0.00000 0.00000 1.24620 D32 -2.98929 -0.00000 -0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 0.00000 -0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 -0.00000 0.00000 0.00000 -0.82389 D35 1.22381 -0.00000 -0.00000 0.00000 0.00000 1.22381 D36 1.17114 -0.00000 -0.00000 0.00000 0.00000 1.17114 D37 -2.94078 -0.00000 -0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 -0.00000 -0.00000 0.00000 0.00000 -0.89308 D39 1.15736 0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05317 0.00000 0.00000 0.00000 0.00000 -3.05317 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 0.00000 0.00000 -3.09966 D49 0.04684 -0.00000 -0.00000 0.00000 0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 0.00000 0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 1.06203 0.00000 -0.00000 0.00000 0.00000 1.06204 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92645 -0.00000 -0.00001 0.00001 -0.00000 1.92644 D64 -1.24650 -0.00000 -0.00001 0.00001 -0.00000 -1.24650 D65 -2.17326 -0.00000 -0.00001 0.00001 -0.00000 -2.17326 D66 0.93698 0.00000 -0.00001 0.00001 -0.00000 0.93698 D67 -0.11123 -0.00000 -0.00001 0.00001 -0.00000 -0.11123 D68 2.99901 0.00000 -0.00001 0.00001 -0.00000 2.99901 D69 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12905 -0.00000 -0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 -0.00000 0.00000 -0.00000 -3.13846 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13828 D87 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12382 -0.00000 -0.00002 -0.00000 -0.00002 -3.12385 D90 0.01805 -0.00000 -0.00002 -0.00000 -0.00002 0.01802 D91 0.01637 -0.00000 -0.00002 -0.00000 -0.00003 0.01634 D92 -3.12495 -0.00000 -0.00002 -0.00000 -0.00003 -3.12497 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 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3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.249650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712706 2.562049 2 9 0 -3.569346 -1.145732 1.730529 3 9 0 -7.009915 -1.112720 -1.440183 4 8 0 -0.873818 0.292711 -1.257324 5 7 0 -2.132570 2.040583 0.733048 6 7 0 1.550756 -1.017041 0.228913 7 7 0 -1.825384 2.744021 -0.379273 8 7 0 -3.487110 3.761010 0.754760 9 7 0 8.663346 0.924499 -1.671498 10 6 0 -1.561683 -0.208897 -0.138294 11 6 0 -0.886401 -1.561299 0.255626 12 6 0 -1.439527 0.801497 1.027125 13 6 0 -3.038334 -0.457150 -0.476495 14 6 0 -0.805040 -2.512121 -0.941768 15 6 0 0.478819 -1.382246 0.865490 16 6 0 -3.969024 -0.908914 0.460805 17 6 0 -3.519362 -0.240486 -1.770141 18 6 0 2.652609 -0.967567 1.054369 19 6 0 -5.304027 -1.136688 0.169124 20 6 0 -4.850817 -0.454907 -2.114223 21 6 0 -3.124144 2.658658 1.393101 22 6 0 2.404560 -1.314487 2.360296 23 6 0 -5.722119 -0.899993 -1.132129 24 6 0 3.949590 -0.565399 0.490613 25 6 0 -2.667999 3.763310 -0.322824 26 6 0 5.112967 -0.515732 1.274692 27 6 0 4.036605 -0.219835 -0.866623 28 6 0 6.325366 -0.133831 0.724848 29 6 0 5.244043 0.163663 -1.428422 30 6 0 6.398426 0.209035 -0.633951 31 6 0 7.646717 0.603355 -1.205789 32 1 0 -1.526321 -2.011772 1.020281 33 1 0 -0.381752 1.026958 1.184784 34 1 0 -1.860926 0.400197 1.948574 35 1 0 -0.152373 -2.098477 -1.711932 36 1 0 -1.796666 -2.676609 -1.370963 37 1 0 -0.403196 -3.478123 -0.625143 38 1 0 -1.073610 1.247792 -1.313394 39 1 0 -2.815781 0.099207 -2.521700 40 1 0 -5.988853 -1.485983 0.932575 41 1 0 -5.210551 -0.283203 -3.122442 42 1 0 -3.537388 2.281058 2.318045 43 1 0 3.087668 -1.359718 3.196361 44 1 0 -2.682509 4.530220 -1.085239 45 1 0 5.078419 -0.778063 2.326789 46 1 0 3.139454 -0.256452 -1.473984 47 1 0 7.217679 -0.099562 1.340665 48 1 0 5.299253 0.428758 -2.478950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610006 4.273436 6.297647 0.000000 5 N 5.074681 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337308 8.722393 3.130960 4.813534 7 N 5.929250 4.756348 6.548232 2.772251 1.351461 8 N 7.155192 5.003499 6.401655 4.786113 2.189776 9 N 9.352502 12.864618 15.806799 9.567037 11.116622 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671432 2.970287 6.386005 2.407819 1.449870 13 C 5.017448 2.372145 4.139073 2.420148 2.919259 14 C 3.916600 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259288 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261122 9.980393 4.400899 5.661285 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958079 3.845184 6.111465 4.205523 1.341979 22 C 1.711924 6.009379 10.154639 5.139846 5.872817 23 C 7.497995 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642549 11.141736 5.201624 6.621373 25 C 7.071401 5.396978 6.623926 4.017143 2.090296 26 C 4.702047 8.717066 12.437493 6.550289 7.702333 27 C 4.977346 8.090301 11.097380 4.952536 6.762186 28 C 6.077175 9.997032 13.545306 7.479250 8.732973 29 C 6.294782 9.453534 12.320259 6.121614 7.912598 30 C 6.766916 10.333568 13.497432 7.299393 8.831826 31 C 8.191442 11.725243 14.758615 8.526351 10.072694 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269206 3.896046 7.443200 2.597140 2.072888 34 H 3.415757 2.314333 6.347022 3.356147 2.059651 35 H 4.385588 4.943072 6.933358 2.538687 5.199127 36 H 4.784632 3.886545 5.443208 3.111498 5.176060 37 H 3.822180 4.584075 7.064571 3.852314 5.940668 38 H 5.207300 4.606856 6.389665 0.977365 2.436768 39 H 6.469593 4.494351 4.497689 2.325363 3.850858 40 H 6.938578 2.570315 2.609957 5.841488 5.229474 41 H 8.361060 5.195079 2.599193 4.755796 5.453325 42 H 5.865780 3.476936 6.140070 4.881740 2.131562 43 H 2.446002 6.819844 11.113943 6.185402 6.699316 44 H 8.004484 6.397769 7.120056 4.610581 3.131596 45 H 4.432603 8.676090 12.666093 7.030046 7.904628 46 H 4.910276 7.487837 10.185481 4.056460 6.159674 47 H 6.775010 10.844646 14.532172 8.507393 9.611272 48 H 7.118727 9.942373 12.448728 6.294259 8.255114 6 7 8 9 10 6 N 0.000000 7 N 5.090560 0.000000 8 N 6.963217 2.254248 0.000000 9 N 7.613808 10.723524 12.710866 0.000000 10 C 3.236544 2.974447 4.501664 10.401275 0.000000 11 C 2.497332 4.452030 5.944729 10.054386 1.562104 12 C 3.589710 2.429041 3.609086 10.457807 1.547261 13 C 4.676626 3.424645 4.417043 11.843408 1.535092 14 C 3.025812 5.383729 7.030213 10.099168 2.554001 15 C 1.299097 4.887215 6.495686 8.873774 2.558902 16 C 5.525707 4.317969 4.703918 12.941596 2.577641 17 C 5.505030 3.702885 4.731611 12.238681 2.548810 18 C 1.377645 5.990296 7.755344 6.865801 4.445029 19 C 6.856088 5.240381 5.256578 14.238114 3.867873 20 C 6.840060 4.732487 5.278705 13.591592 3.844895 21 C 6.059768 2.198949 1.324540 12.302195 3.606844 22 C 2.315221 6.470638 7.940416 7.774370 4.816261 23 C 7.400058 5.387966 5.502779 14.510731 4.332961 24 C 2.454968 6.712622 8.607676 5.395741 5.558484 25 C 6.399536 1.323683 1.353564 11.759131 4.127519 26 C 3.746240 7.842341 9.618845 4.833166 6.829468 27 C 2.831110 6.586720 8.665005 4.833638 5.645478 28 C 4.880871 8.714118 10.557242 3.511223 7.934494 29 C 4.216775 7.598406 9.692277 3.511352 6.936941 30 C 5.074219 8.609418 10.595701 2.591960 7.986469 31 C 6.468755 9.746090 11.737829 1.163423 9.305586 32 H 3.329288 4.966463 6.102476 10.940597 2.143339 33 H 2.970894 2.734713 4.159713 9.485918 2.161044 34 H 4.074970 3.303581 3.919787 11.141819 2.194439 35 H 2.799470 5.293839 7.179042 9.319706 2.834256 36 H 4.064358 5.510672 6.987077 11.066623 2.768446 37 H 3.256419 6.387343 7.988724 10.133121 3.502421 38 H 3.794137 1.917407 4.051976 9.748901 1.934172 39 H 5.280013 3.544844 4.959303 11.540118 2.710778 40 H 7.586880 6.078515 5.815606 15.075760 4.730490 41 H 7.581911 5.305508 5.861622 14.001743 4.714329 42 H 6.413356 3.228129 2.153288 12.907928 4.017074 43 H 3.359356 7.332388 8.683949 7.746089 5.836161 44 H 7.100678 2.103225 2.150503 11.919453 4.961067 45 H 4.111277 8.209163 9.820527 5.633535 7.105740 46 H 2.449962 5.903460 8.063414 5.652172 4.887435 47 H 5.847373 9.634373 11.394727 3.494536 8.903733 48 H 4.845006 7.780074 9.937856 3.494976 7.277206 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585591 7.055359 5.333662 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688166 8.337494 6.627298 4.732190 27 C 5.224458 5.883658 7.089661 5.357402 4.124228 28 C 7.366642 7.826862 9.445985 7.699127 5.980002 29 C 6.587402 7.148892 8.359985 6.632350 5.509921 30 C 7.549446 8.033909 9.461556 7.706450 6.310487 31 C 8.923876 9.358685 10.762289 9.011553 7.720853 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408328 5.626689 43 H 4.947907 5.465522 7.199472 5.797010 3.498508 44 H 6.490803 4.462114 5.036967 7.289721 6.982592 45 H 6.362566 6.831380 8.593199 6.950217 4.863820 46 H 4.571836 5.323708 6.261016 4.574967 3.717462 47 H 8.306027 8.709617 10.421887 8.682969 6.876285 48 H 7.049862 7.605436 8.620326 6.947956 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828991 4.544740 4.997700 22 C 6.662967 7.301153 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810366 1.470278 9.276807 9.178483 25 C 4.912882 4.341650 7.251671 5.585753 5.076136 26 C 9.126860 9.157722 2.511187 10.493886 10.524517 27 C 8.144139 7.609824 2.482894 9.442500 8.977642 28 C 10.326903 10.156525 3.780587 11.685774 11.535618 29 C 9.465739 8.779373 3.762907 10.747318 10.137019 30 C 10.484862 9.992774 4.273870 11.806918 11.365628 31 C 11.831734 11.212131 5.702388 13.139250 12.575116 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633523 5.471903 5.749080 34 H 2.893321 4.121860 4.800248 4.169341 5.116344 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637219 4.296696 5.489200 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803309 7.103978 4.406797 5.371741 43 H 7.581780 8.340963 2.220628 8.923813 9.593776 44 H 5.799099 4.891733 7.954060 6.368644 5.532798 45 H 9.238790 9.539165 2.745818 10.610340 10.881946 46 H 7.395916 6.665418 2.671193 8.646790 8.018337 47 H 11.250401 11.179491 4.655670 12.619083 12.558308 48 H 9.814912 8.872332 4.630205 11.040492 10.194990 21 22 23 24 25 21 C 0.000000 22 C 6.876621 0.000000 23 C 5.078411 8.855041 0.000000 24 C 7.826029 2.538496 9.812604 0.000000 25 C 2.091106 7.662507 5.632852 7.949332 0.000000 26 C 8.828407 3.025230 11.105834 1.403814 9.022511 27 C 8.041667 3.778206 9.786001 1.403238 7.817473 28 C 9.876122 4.409235 12.213815 2.425990 9.857278 29 C 9.176740 4.960038 11.021610 2.426899 8.762432 30 C 10.039369 5.218965 12.181369 2.803782 9.743190 31 C 11.268981 6.623842 13.453299 4.232318 10.823969 32 H 4.950247 4.211136 4.844961 5.688421 6.038123 33 H 3.197898 3.824622 6.131945 4.666690 3.871360 34 H 2.646679 4.615629 5.107841 6.067959 4.137770 35 H 6.411161 4.871918 5.726658 4.901799 6.528288 36 H 6.153643 5.781692 4.315390 6.398603 6.582581 37 H 7.009775 4.634399 5.932515 5.354962 7.593358 38 H 3.677003 5.670885 5.123913 5.636900 3.138652 39 H 4.687382 7.285903 3.372849 7.435454 4.275810 40 H 5.059317 8.515702 2.162760 9.990768 6.337126 41 H 5.779081 9.440015 2.145572 9.850989 5.538655 42 H 1.081144 6.945248 5.176470 8.215634 3.150730 43 H 7.614834 1.080596 9.826471 2.948715 8.470996 44 H 3.136871 8.480011 6.223234 8.510780 1.081498 45 H 8.942308 2.727342 11.341544 2.165877 9.362239 46 H 7.480020 4.044899 8.891484 2.147419 7.156128 47 H 10.703449 5.067721 13.198249 3.408812 10.743165 48 H 9.535138 5.902241 11.182583 3.410022 8.901979 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707882 5.028384 6.822345 6.262882 7.067362 34 H 7.065992 6.564348 8.294460 7.870238 8.655801 35 H 6.256901 4.668124 7.194361 5.858239 7.028487 36 H 7.707912 6.349579 8.765018 7.592235 8.719499 37 H 6.543179 5.512403 7.634154 6.767509 7.736749 38 H 6.934115 5.335526 7.797958 6.411030 7.574430 39 H 8.812253 7.056647 9.703347 8.133891 9.406236 40 H 11.149387 10.264017 12.389973 11.596275 12.600467 41 H 11.223364 9.518542 12.161469 10.600374 11.882897 42 H 9.150916 8.588478 10.278320 9.779208 10.570144 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581251 8.231483 10.303960 9.056204 10.066762 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387526 3.251304 0.000000 34 H 10.019309 2.606010 1.778809 0.000000 35 H 8.269334 3.059451 4.267543 4.749930 0.000000 36 H 9.998146 2.496626 4.717015 4.526610 1.776005 37 H 9.044154 2.473664 4.855106 4.877537 1.774104 38 H 8.744768 4.034321 2.601601 3.461029 3.493570 39 H 10.556972 4.320251 4.530259 4.581015 3.546728 40 H 13.959466 4.494256 6.149639 4.650775 6.436852 41 H 13.029539 5.807208 6.601971 6.115736 5.556071 42 H 11.845517 4.914974 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666855 5.398412 5.927476 44 H 11.051141 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844822 5.863083 7.048820 6.739135 46 H 4.596370 5.574222 4.595114 6.094989 3.779656 47 H 2.676302 8.956379 7.684054 9.112649 8.223848 48 H 2.676193 8.049178 6.786355 8.418549 6.057678 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713256 2.411309 0.000000 40 H 4.929331 6.131449 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420074 7.187049 4.508347 5.357642 4.703170 43 H 6.815524 5.592644 6.667326 8.347179 9.355421 44 H 7.266687 8.339095 3.662642 4.659942 7.155290 45 H 8.033968 6.786186 7.429837 9.305689 11.177186 46 H 5.498459 4.863133 4.476432 6.057147 9.519939 47 H 9.759739 8.564859 8.809362 10.753031 13.285374 48 H 7.824513 7.156693 6.530140 8.121836 11.946802 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485542 7.610390 0.000000 44 H 5.806051 4.167960 9.290770 0.000000 45 H 11.653408 9.142780 2.248904 10.002590 0.000000 46 H 8.511211 8.086943 4.799166 7.547092 4.298551 47 H 13.206587 11.058665 4.699850 11.195249 2.451375 48 H 10.553528 10.223913 6.348143 9.081462 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791980716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000003158 -0.000002094 2 9 0.000000293 -0.000002301 -0.000000766 3 9 -0.000000165 0.000001459 -0.000000252 4 8 -0.000000197 0.000001497 0.000000604 5 7 0.000000029 -0.000000962 0.000002850 6 7 0.000000074 -0.000000264 -0.000001370 7 7 -0.000000226 0.000000362 0.000003828 8 7 -0.000000095 -0.000001042 0.000005235 9 7 -0.000000245 0.000002404 -0.000000003 10 6 -0.000000007 0.000000089 0.000000091 11 6 0.000000120 -0.000000373 -0.000001676 12 6 0.000000103 -0.000001310 0.000001292 13 6 -0.000000061 0.000000429 -0.000000026 14 6 -0.000000033 0.000001093 -0.000002860 15 6 0.000000209 -0.000001051 -0.000001630 16 6 0.000000123 -0.000000747 -0.000000454 17 6 -0.000000239 0.000002011 0.000000334 18 6 0.000000196 -0.000001191 -0.000001459 19 6 0.000000058 -0.000000454 -0.000000511 20 6 -0.000000276 0.000002374 0.000000243 21 6 0.000000147 -0.000001950 0.000003857 22 6 0.000000378 -0.000002836 -0.000001856 23 6 -0.000000132 0.000001128 -0.000000184 24 6 0.000000088 -0.000000466 -0.000001158 25 6 -0.000000122 0.000000219 0.000005078 26 6 0.000000227 -0.000001387 -0.000001254 27 6 -0.000000105 0.000001219 -0.000000741 28 6 0.000000121 -0.000000641 -0.000001079 29 6 -0.000000126 0.000001961 -0.000000358 30 6 -0.000000034 0.000001041 -0.000000564 31 6 -0.000000395 0.000001706 -0.000000143 32 1 0.000000231 -0.000001350 -0.000002139 33 1 0.000000123 -0.000001507 0.000001436 34 1 0.000000258 -0.000002503 0.000000872 35 1 -0.000000161 0.000002075 -0.000002439 36 1 -0.000000088 0.000001584 -0.000002922 37 1 0.000000054 0.000000723 -0.000004107 38 1 -0.000000241 0.000001533 0.000001811 39 1 -0.000000370 0.000002959 0.000000643 40 1 0.000000194 -0.000001420 -0.000000851 41 1 -0.000000437 0.000003599 0.000000515 42 1 0.000000213 -0.000003020 0.000003456 43 1 0.000000533 -0.000003830 -0.000001991 44 1 -0.000000353 0.000001204 0.000006082 45 1 0.000000347 -0.000002705 -0.000001563 46 1 -0.000000212 0.000001937 -0.000000641 47 1 0.000000182 -0.000001398 -0.000001039 48 1 -0.000000391 0.000003258 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 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 22 23 24 25 26 27 28 98 DE= -2.32D-11 DEPred=-4.25D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00230 0.00332 0.00358 0.00475 Eigenvalues --- 0.00525 0.00987 0.01197 0.01436 0.01496 Eigenvalues --- 0.01796 0.01833 0.01988 0.02044 0.02062 Eigenvalues --- 0.02127 0.02148 0.02158 0.02171 0.02176 Eigenvalues --- 0.02189 0.02202 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02328 0.02473 Eigenvalues --- 0.02507 0.02835 0.02955 0.03905 0.04500 Eigenvalues --- 0.04784 0.04901 0.05154 0.05554 0.05597 Eigenvalues --- 0.05673 0.05858 0.05950 0.06320 0.06814 Eigenvalues --- 0.06921 0.08080 0.08917 0.09275 0.12324 Eigenvalues --- 0.13284 0.13669 0.15091 0.15751 0.15930 Eigenvalues --- 0.15996 0.16005 0.16006 0.16009 0.16013 Eigenvalues --- 0.16057 0.16083 0.16260 0.16331 0.17155 Eigenvalues --- 0.17847 0.18778 0.19777 0.20459 0.21897 Eigenvalues --- 0.22505 0.22712 0.23069 0.23675 0.23862 Eigenvalues --- 0.23964 0.24285 0.24823 0.24956 0.24991 Eigenvalues --- 0.25060 0.25865 0.25923 0.26473 0.26926 Eigenvalues --- 0.27686 0.28529 0.29130 0.29960 0.30646 Eigenvalues --- 0.31684 0.32764 0.33534 0.34427 0.34457 Eigenvalues --- 0.34515 0.34541 0.34680 0.34825 0.35127 Eigenvalues --- 0.35366 0.35403 0.35464 0.35488 0.35508 Eigenvalues --- 0.35593 0.35733 0.35816 0.35927 0.36316 Eigenvalues --- 0.37537 0.41143 0.41933 0.42135 0.42430 Eigenvalues --- 0.42762 0.43352 0.44163 0.45442 0.45726 Eigenvalues --- 0.46403 0.46776 0.47270 0.47533 0.47681 Eigenvalues --- 0.47844 0.48692 0.49892 0.50868 0.51885 Eigenvalues --- 0.52982 0.54135 0.55354 0.56559 0.60857 Eigenvalues --- 0.61902 0.65188 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.96176995D-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: 0.29490 0.70510 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.879573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712708 2.562052 2 9 0 -3.569346 -1.145727 1.730531 3 9 0 -7.009915 -1.112721 -1.440182 4 8 0 -0.873817 0.292706 -1.257325 5 7 0 -2.132567 2.040584 0.733043 6 7 0 1.550756 -1.017042 0.228915 7 7 0 -1.825381 2.744019 -0.379280 8 7 0 -3.487106 3.761013 0.754751 9 7 0 8.663341 0.924509 -1.671498 10 6 0 -1.561683 -0.208899 -0.138294 11 6 0 -0.886402 -1.561300 0.255629 12 6 0 -1.439526 0.801498 1.027122 13 6 0 -3.038334 -0.457152 -0.476495 14 6 0 -0.805041 -2.512125 -0.941763 15 6 0 0.478819 -1.382247 0.865493 16 6 0 -3.969024 -0.908912 0.460806 17 6 0 -3.519362 -0.240490 -1.770141 18 6 0 2.652609 -0.967569 1.054371 19 6 0 -5.304027 -1.136686 0.169126 20 6 0 -4.850817 -0.454911 -2.114223 21 6 0 -3.124141 2.658661 1.393094 22 6 0 2.404561 -1.314489 2.360298 23 6 0 -5.722119 -0.899994 -1.132128 24 6 0 3.949589 -0.565399 0.490615 25 6 0 -2.667995 3.763309 -0.322833 26 6 0 5.112971 -0.515752 1.274688 27 6 0 4.036599 -0.219814 -0.866617 28 6 0 6.325368 -0.133848 0.724844 29 6 0 5.244036 0.163687 -1.428416 30 6 0 6.398423 0.209040 -0.633950 31 6 0 7.646713 0.603363 -1.205788 32 1 0 -1.526322 -2.011771 1.020285 33 1 0 -0.381750 1.026958 1.184781 34 1 0 -1.860926 0.400201 1.948573 35 1 0 -0.152374 -2.098483 -1.711927 36 1 0 -1.796667 -2.676614 -1.370957 37 1 0 -0.403198 -3.478127 -0.625135 38 1 0 -1.073608 1.247787 -1.313397 39 1 0 -2.815780 0.099201 -2.521701 40 1 0 -5.988853 -1.485979 0.932577 41 1 0 -5.210550 -0.283209 -3.122442 42 1 0 -3.537386 2.281063 2.318039 43 1 0 3.087668 -1.359718 3.196363 44 1 0 -2.682503 4.530217 -1.085250 45 1 0 5.078427 -0.778101 2.326780 46 1 0 3.139444 -0.256416 -1.473973 47 1 0 7.217685 -0.099594 1.340656 48 1 0 5.299242 0.428798 -2.478940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610007 4.273436 6.297647 0.000000 5 N 5.074685 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337308 8.722392 3.130959 4.813532 7 N 5.929253 4.756348 6.548233 2.772251 1.351461 8 N 7.155196 5.003500 6.401656 4.786113 2.189776 9 N 9.352502 12.864615 15.806796 9.567032 11.116612 10 C 3.860805 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671435 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372146 4.139073 2.420148 2.919260 14 C 3.916599 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229543 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980393 4.400899 5.661284 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958083 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139847 5.872819 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642549 11.141735 5.201623 6.621370 25 C 7.071405 5.396979 6.623927 4.017142 2.090296 26 C 4.702047 8.717069 12.437494 6.550292 7.702341 27 C 4.977346 8.090296 11.097375 4.952526 6.762168 28 C 6.077175 9.997034 13.545306 7.479252 8.732977 29 C 6.294782 9.453529 12.320255 6.121605 7.912580 30 C 6.766916 10.333566 13.497430 7.299389 8.831819 31 C 8.191442 11.725241 14.758612 8.526347 10.072685 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269209 3.896046 7.443200 2.597141 2.072888 34 H 3.415760 2.314333 6.347022 3.356147 2.059651 35 H 4.385586 4.943073 6.933358 2.538687 5.199127 36 H 4.784631 3.886546 5.443208 3.111498 5.176060 37 H 3.822177 4.584075 7.064571 3.852314 5.940668 38 H 5.207302 4.606856 6.389665 0.977365 2.436768 39 H 6.469594 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570315 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865784 3.476936 6.140070 4.881740 2.131562 43 H 2.446002 6.819846 11.113944 6.185403 6.699318 44 H 8.004487 6.397770 7.120058 4.610581 3.131596 45 H 4.432604 8.676096 12.666096 7.030053 7.904646 46 H 4.910276 7.487829 10.185474 4.056444 6.159645 47 H 6.775010 10.844650 14.532174 8.507397 9.611283 48 H 7.118727 9.942365 12.448721 6.294245 8.255087 6 7 8 9 10 6 N 0.000000 7 N 5.090558 0.000000 8 N 6.963214 2.254247 0.000000 9 N 7.613807 10.723513 12.710853 0.000000 10 C 3.236543 2.974447 4.501664 10.401271 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589708 2.429041 3.609086 10.457801 1.547261 13 C 4.676625 3.424646 4.417043 11.843404 1.535092 14 C 3.025812 5.383729 7.030213 10.099170 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525707 4.317970 4.703919 12.941592 2.577641 17 C 5.505029 3.702886 4.731611 12.238676 2.548810 18 C 1.377645 5.990295 7.755343 6.865801 4.445029 19 C 6.856088 5.240382 5.256578 14.238111 3.867873 20 C 6.840060 4.732488 5.278705 13.591588 3.844895 21 C 6.059766 2.198949 1.324540 12.302185 3.606844 22 C 2.315221 6.470640 7.940418 7.774370 4.816261 23 C 7.400057 5.387967 5.502780 14.510727 4.332961 24 C 2.454968 6.712618 8.607673 5.395741 5.558483 25 C 6.399534 1.323683 1.353564 11.759118 4.127519 26 C 3.746239 7.842349 9.618855 4.833165 6.829471 27 C 2.831109 6.586700 8.664984 4.833638 5.645470 28 C 4.880871 8.714122 10.557248 3.511223 7.934495 29 C 4.216774 7.598385 9.692255 3.511351 6.936933 30 C 5.074219 8.609409 10.595692 2.591960 7.986466 31 C 6.468754 9.746080 11.737818 1.163423 9.305582 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970891 2.734713 4.159713 9.485911 2.161044 34 H 4.074968 3.303581 3.919787 11.141813 2.194439 35 H 2.799471 5.293839 7.179041 9.319707 2.834256 36 H 4.064358 5.510672 6.987078 11.066625 2.768446 37 H 3.256421 6.387343 7.988724 10.133124 3.502421 38 H 3.794136 1.917406 4.051976 9.748894 1.934172 39 H 5.280012 3.544845 4.959303 11.540113 2.710778 40 H 7.586880 6.078516 5.815607 15.075757 4.730490 41 H 7.581911 5.305509 5.861623 14.001739 4.714329 42 H 6.413354 3.228129 2.153288 12.907919 4.017074 43 H 3.359356 7.332389 8.683951 7.746089 5.836162 44 H 7.100676 2.103225 2.150503 11.919438 4.961067 45 H 4.111277 8.209181 9.820549 5.633535 7.105747 46 H 2.449961 5.903427 8.063380 5.652172 4.887421 47 H 5.847372 9.634383 11.394740 3.494535 8.903737 48 H 4.845006 7.780043 9.937822 3.494976 7.277195 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586039 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585589 7.055358 5.333662 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688172 8.337496 6.627294 4.732190 27 C 5.224458 5.883644 7.089654 5.357408 4.124228 28 C 7.366641 7.826866 9.445986 7.699124 5.980002 29 C 6.587401 7.148879 8.359979 6.632355 5.509920 30 C 7.549446 8.033904 9.461553 7.706451 6.310487 31 C 8.923875 9.358679 10.762285 9.011555 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465523 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831395 8.593205 6.950210 4.863820 46 H 4.571835 5.323685 6.261006 4.574979 3.717461 47 H 8.306027 8.709625 10.421890 8.682965 6.876285 48 H 7.049861 7.605417 8.620317 6.947965 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828991 4.544740 4.997700 22 C 6.662968 7.301154 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810365 1.470278 9.276806 9.178482 25 C 4.912883 4.341651 7.251670 5.585754 5.076137 26 C 9.126862 9.157724 2.511187 10.493888 10.524518 27 C 8.144134 7.609818 2.482894 9.442495 8.977636 28 C 10.326905 10.156526 3.780587 11.685775 11.535618 29 C 9.465733 8.779366 3.762907 10.747313 10.137014 30 C 10.484860 9.992771 4.273870 11.806916 11.365626 31 C 11.831731 11.212127 5.702388 13.139248 12.575112 32 H 2.737903 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633522 5.471903 5.749080 34 H 2.893321 4.121860 4.800248 4.169341 5.116344 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103977 4.406797 5.371741 43 H 7.581781 8.340964 2.220628 8.923814 9.593776 44 H 5.799100 4.891734 7.954059 6.368645 5.532799 45 H 9.238796 9.539170 2.745818 10.610345 10.881950 46 H 7.395907 6.665407 2.671193 8.646783 8.018328 47 H 11.250404 11.179493 4.655670 12.619085 12.558311 48 H 9.814904 8.872323 4.630205 11.040485 10.194982 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826026 2.538496 9.812603 0.000000 25 C 2.091106 7.662509 5.632853 7.949328 0.000000 26 C 8.828416 3.025230 11.105836 1.403814 9.022519 27 C 8.041649 3.778206 9.785996 1.403238 7.817451 28 C 9.876128 4.409235 12.213815 2.425990 9.857283 29 C 9.176721 4.960038 11.021605 2.426899 8.762409 30 C 10.039362 5.218965 12.181367 2.803782 9.743180 31 C 11.268972 6.623842 13.453296 4.232318 10.823958 32 H 4.950247 4.211136 4.844961 5.688421 6.038123 33 H 3.197899 3.824623 6.131945 4.666687 3.871360 34 H 2.646679 4.615631 5.107841 6.067957 4.137770 35 H 6.411161 4.871917 5.726658 4.901799 6.528288 36 H 6.153643 5.781692 4.315390 6.398604 6.582581 37 H 7.009775 4.634398 5.932515 5.354963 7.593358 38 H 3.677003 5.670887 5.123913 5.636897 3.138652 39 H 4.687382 7.285903 3.372849 7.435453 4.275810 40 H 5.059317 8.515703 2.162760 9.990767 6.337127 41 H 5.779081 9.440016 2.145572 9.850988 5.538656 42 H 1.081144 6.945251 5.176470 8.215632 3.150730 43 H 7.614836 1.080596 9.826471 2.948715 8.470998 44 H 3.136871 8.480013 6.223235 8.510776 1.081498 45 H 8.942328 2.727343 11.341548 2.165877 9.362260 46 H 7.479990 4.044898 8.891476 2.147419 7.156092 47 H 10.703461 5.067722 13.198251 3.408812 10.743178 48 H 9.535110 5.902241 11.182576 3.410022 8.901944 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707889 5.028368 6.822350 6.262867 7.067357 34 H 7.065998 6.564336 8.294464 7.870227 8.655797 35 H 6.256897 4.668130 7.194358 5.858244 7.028488 36 H 7.707909 6.349584 8.765015 7.592240 8.719500 37 H 6.543173 5.512414 7.634150 6.767519 7.736752 38 H 6.934120 5.335512 7.797961 6.411016 7.574424 39 H 8.812254 7.056641 9.703348 8.133884 9.406233 40 H 11.149389 10.264013 12.389974 11.596270 12.600465 41 H 11.223365 9.518537 12.161469 10.600369 11.882894 42 H 9.150925 8.588461 10.278326 9.779191 10.570138 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581259 8.231460 10.303965 9.056179 10.066751 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387519 3.251304 0.000000 34 H 10.019304 2.606010 1.778809 0.000000 35 H 8.269335 3.059451 4.267543 4.749930 0.000000 36 H 9.998147 2.496626 4.717015 4.526610 1.776005 37 H 9.044157 2.473664 4.855105 4.877537 1.774104 38 H 8.744762 4.034321 2.601601 3.461029 3.493569 39 H 10.556968 4.320251 4.530259 4.581015 3.546728 40 H 13.959463 4.494256 6.149639 4.650775 6.436852 41 H 13.029535 5.807208 6.601971 6.115736 5.556071 42 H 11.845509 4.914974 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666857 5.398414 5.927475 44 H 11.051128 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863100 7.048834 6.739128 46 H 4.596370 5.574223 4.595088 6.094970 3.779669 47 H 2.676302 8.956378 7.684063 9.112657 8.223842 48 H 2.676193 8.049178 6.786333 8.418532 6.057687 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713256 2.411309 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420074 7.187049 4.508346 5.357642 4.703170 43 H 6.815523 5.592642 6.667327 8.347180 9.355421 44 H 7.266687 8.339095 3.662641 4.659943 7.155291 45 H 8.033961 6.786174 7.429849 9.305694 11.177191 46 H 5.498468 4.863152 4.476407 6.057135 9.519932 47 H 9.759734 8.564851 8.809368 10.753034 13.285377 48 H 7.824521 7.156708 6.530119 8.121825 11.946795 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485543 7.610393 0.000000 44 H 5.806053 4.167960 9.290771 0.000000 45 H 11.653412 9.142800 2.248905 10.002612 0.000000 46 H 8.511203 8.086916 4.799166 7.547055 4.298551 47 H 13.206589 11.058677 4.699851 11.195262 2.451375 48 H 10.553520 10.223887 6.348142 9.081424 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793067052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000454 -0.000003136 -0.000002126 2 9 0.000000301 -0.000002302 -0.000000778 3 9 -0.000000165 0.000001457 -0.000000253 4 8 -0.000000185 0.000001491 0.000000595 5 7 -0.000000007 -0.000001018 0.000002957 6 7 0.000000067 -0.000000224 -0.000001409 7 7 -0.000000154 0.000000373 0.000003715 8 7 -0.000000026 -0.000001131 0.000005240 9 7 -0.000000286 0.000002391 0.000000018 10 6 -0.000000010 0.000000072 0.000000079 11 6 0.000000111 -0.000000374 -0.000001681 12 6 0.000000116 -0.000001358 0.000001293 13 6 -0.000000048 0.000000436 0.000000007 14 6 -0.000000037 0.000001095 -0.000002857 15 6 0.000000159 -0.000001083 -0.000001588 16 6 0.000000096 -0.000000755 -0.000000441 17 6 -0.000000247 0.000002009 0.000000315 18 6 0.000000225 -0.000001222 -0.000001392 19 6 0.000000073 -0.000000451 -0.000000516 20 6 -0.000000290 0.000002374 0.000000245 21 6 0.000000080 -0.000001842 0.000003836 22 6 0.000000353 -0.000002838 -0.000001852 23 6 -0.000000121 0.000001134 -0.000000174 24 6 0.000000096 -0.000000469 -0.000001158 25 6 -0.000000219 0.000000283 0.000005139 26 6 0.000000215 -0.000001383 -0.000001241 27 6 -0.000000113 0.000001215 -0.000000749 28 6 0.000000104 -0.000000660 -0.000000970 29 6 -0.000000202 0.000001953 -0.000000424 30 6 -0.000000108 0.000001016 -0.000000538 31 6 -0.000000188 0.000001773 -0.000000241 32 1 0.000000226 -0.000001345 -0.000002143 33 1 0.000000133 -0.000001496 0.000001434 34 1 0.000000256 -0.000002504 0.000000880 35 1 -0.000000158 0.000002076 -0.000002445 36 1 -0.000000088 0.000001586 -0.000002923 37 1 0.000000053 0.000000728 -0.000004106 38 1 -0.000000242 0.000001548 0.000001812 39 1 -0.000000367 0.000002960 0.000000638 40 1 0.000000195 -0.000001419 -0.000000855 41 1 -0.000000434 0.000003601 0.000000515 42 1 0.000000240 -0.000003022 0.000003424 43 1 0.000000517 -0.000003830 -0.000002005 44 1 -0.000000341 0.000001189 0.000006080 45 1 0.000000355 -0.000002680 -0.000001566 46 1 -0.000000207 0.000001916 -0.000000646 47 1 0.000000194 -0.000001375 -0.000001035 48 1 -0.000000377 0.000003242 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 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 22 23 24 25 26 27 99 DE= 5.46D-12 DEPred=-7.88D-12 R=-6.93D-01 Trust test=-6.93D-01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00231 0.00327 0.00364 0.00485 Eigenvalues --- 0.00531 0.00989 0.01198 0.01438 0.01495 Eigenvalues --- 0.01796 0.01835 0.01990 0.02043 0.02062 Eigenvalues --- 0.02127 0.02148 0.02158 0.02171 0.02176 Eigenvalues --- 0.02189 0.02202 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02331 0.02476 Eigenvalues --- 0.02507 0.02836 0.02958 0.03891 0.04326 Eigenvalues --- 0.04780 0.04902 0.05157 0.05557 0.05597 Eigenvalues --- 0.05673 0.05857 0.05952 0.06327 0.06816 Eigenvalues --- 0.06908 0.08080 0.08914 0.09268 0.12329 Eigenvalues --- 0.13180 0.13631 0.15105 0.15738 0.15931 Eigenvalues --- 0.15995 0.16005 0.16006 0.16009 0.16014 Eigenvalues --- 0.16057 0.16083 0.16258 0.16327 0.17144 Eigenvalues --- 0.17837 0.18769 0.19776 0.20451 0.21892 Eigenvalues --- 0.22504 0.22707 0.23095 0.23691 0.23865 Eigenvalues --- 0.23964 0.24285 0.24822 0.24968 0.24991 Eigenvalues --- 0.25060 0.25872 0.25929 0.26480 0.26944 Eigenvalues --- 0.27693 0.28524 0.29133 0.30020 0.30650 Eigenvalues --- 0.31682 0.32743 0.33542 0.34414 0.34450 Eigenvalues --- 0.34514 0.34537 0.34678 0.34821 0.35121 Eigenvalues --- 0.35365 0.35403 0.35464 0.35487 0.35509 Eigenvalues --- 0.35593 0.35736 0.35814 0.35927 0.36309 Eigenvalues --- 0.37559 0.41143 0.41902 0.42124 0.42428 Eigenvalues --- 0.42762 0.43322 0.44158 0.45434 0.45724 Eigenvalues --- 0.46400 0.46773 0.47300 0.47534 0.47681 Eigenvalues --- 0.47848 0.48694 0.49858 0.50916 0.51890 Eigenvalues --- 0.52998 0.54117 0.55391 0.56551 0.60819 Eigenvalues --- 0.61878 0.65173 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.05196475D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.21551358D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001105 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 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1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 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2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 0.00000 -0.00000 -0.00000 0.00715 D2 3.12096 -0.00000 0.00000 -0.00000 -0.00000 3.12096 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 -0.00000 -0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 -0.00000 -0.00000 1.39646 D8 3.11405 0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00000 0.00000 -0.98100 D11 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1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04684 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07262 -0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 -0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 -0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92645 0.00000 0.00000 0.00001 0.00001 1.92645 D64 -1.24650 0.00000 0.00000 0.00000 0.00000 -1.24649 D65 -2.17326 0.00000 0.00000 0.00001 0.00001 -2.17325 D66 0.93698 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00008 D104 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D105 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D112 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-3.227852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712716 2.562051 2 9 0 -3.569344 -1.145721 1.730535 3 9 0 -7.009918 -1.112718 -1.440174 4 8 0 -0.873817 0.292699 -1.257329 5 7 0 -2.132561 2.040585 0.733035 6 7 0 1.550754 -1.017043 0.228917 7 7 0 -1.825376 2.744016 -0.379290 8 7 0 -3.487096 3.761016 0.754742 9 7 0 8.663335 0.924527 -1.671492 10 6 0 -1.561682 -0.208902 -0.138296 11 6 0 -0.886403 -1.561303 0.255630 12 6 0 -1.439522 0.801498 1.027117 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805043 -2.512130 -0.941761 15 6 0 0.478818 -1.382250 0.865494 16 6 0 -3.969024 -0.908909 0.460809 17 6 0 -3.519363 -0.240495 -1.770141 18 6 0 2.652608 -0.967573 1.054372 19 6 0 -5.304028 -1.136682 0.169132 20 6 0 -4.850819 -0.454914 -2.114220 21 6 0 -3.124133 2.658665 1.393088 22 6 0 2.404560 -1.314497 2.360298 23 6 0 -5.722121 -0.899993 -1.132123 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667988 3.763308 -0.322844 26 6 0 5.112973 -0.515768 1.274686 27 6 0 4.036593 -0.219796 -0.866610 28 6 0 6.325369 -0.133860 0.724842 29 6 0 5.244029 0.163710 -1.428409 30 6 0 6.398420 0.209048 -0.633946 31 6 0 7.646708 0.603376 -1.205784 32 1 0 -1.526324 -2.011772 1.020287 33 1 0 -0.381746 1.026957 1.184774 34 1 0 -1.860921 0.400204 1.948570 35 1 0 -0.152375 -2.098491 -1.711925 36 1 0 -1.796669 -2.676618 -1.370955 37 1 0 -0.403202 -3.478132 -0.625131 38 1 0 -1.073607 1.247781 -1.313404 39 1 0 -2.815782 0.099192 -2.521703 40 1 0 -5.988853 -1.485971 0.932585 41 1 0 -5.210554 -0.283215 -3.122440 42 1 0 -3.537376 2.281071 2.318034 43 1 0 3.087668 -1.359728 3.196363 44 1 0 -2.682496 4.530214 -1.085263 45 1 0 5.078432 -0.778133 2.326774 46 1 0 3.139435 -0.256387 -1.473963 47 1 0 7.217688 -0.099617 1.340652 48 1 0 5.299232 0.428836 -2.478929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074691 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130958 4.813527 7 N 5.929260 4.756347 6.548233 2.772250 1.351461 8 N 7.155202 5.003500 6.401657 4.786113 2.189776 9 N 9.352502 12.864609 15.806794 9.567027 11.116597 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671440 2.970286 6.386005 2.407819 1.449870 13 C 5.017450 2.372145 4.139073 2.420148 2.919260 14 C 3.916596 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229543 1.352045 3.591979 3.738471 3.485142 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661282 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845184 6.111467 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139850 5.872821 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141735 5.201622 6.621363 25 C 7.071411 5.396978 6.623927 4.017142 2.090296 26 C 4.702048 8.717068 12.437495 6.550295 7.702343 27 C 4.977346 8.090290 11.097373 4.952519 6.762149 28 C 6.077176 9.997031 13.545307 7.479253 8.732975 29 C 6.294782 9.453522 12.320252 6.121597 7.912559 30 C 6.766916 10.333561 13.497429 7.299386 8.831806 31 C 8.191442 11.725235 14.758611 8.526343 10.072671 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269216 3.896045 7.443200 2.597140 2.072888 34 H 3.415764 2.314332 6.347022 3.356146 2.059651 35 H 4.385584 4.943074 6.933361 2.538686 5.199127 36 H 4.784629 3.886549 5.443210 3.111497 5.176060 37 H 3.822172 4.584077 7.064572 3.852314 5.940668 38 H 5.207307 4.606856 6.389665 0.977365 2.436768 39 H 6.469596 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229474 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476936 6.140072 4.881741 2.131562 43 H 2.446002 6.819844 11.113943 6.185406 6.699321 44 H 8.004494 6.397769 7.120058 4.610581 3.131596 45 H 4.432604 8.676097 12.666099 7.030061 7.904657 46 H 4.910275 7.487820 10.185471 4.056430 6.159616 47 H 6.775010 10.844649 14.532176 8.507401 9.611286 48 H 7.118727 9.942357 12.448717 6.294233 8.255059 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613807 10.723497 12.710833 0.000000 10 C 3.236541 2.974447 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589703 2.429041 3.609086 10.457789 1.547261 13 C 4.676624 3.424646 4.417044 11.843400 1.535092 14 C 3.025814 5.383728 7.030213 10.099174 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317969 4.703919 12.941588 2.577641 17 C 5.505029 3.702886 4.731613 12.238674 2.548810 18 C 1.377645 5.990293 7.755340 6.865801 4.445028 19 C 6.856087 5.240382 5.256579 14.238107 3.867873 20 C 6.840060 4.732488 5.278707 13.591587 3.844895 21 C 6.059761 2.198949 1.324540 12.302166 3.606845 22 C 2.315221 6.470643 7.940420 7.774370 4.816263 23 C 7.400057 5.387966 5.502781 14.510725 4.332961 24 C 2.454968 6.712613 8.607665 5.395741 5.558481 25 C 6.399529 1.323683 1.353564 11.759099 4.127519 26 C 3.746239 7.842353 9.618857 4.833165 6.829473 27 C 2.831109 6.586679 8.664961 4.833638 5.645462 28 C 4.880871 8.714121 10.557245 3.511223 7.934495 29 C 4.216774 7.598363 9.692229 3.511351 6.936925 30 C 5.074218 8.609397 10.595676 2.591960 7.986462 31 C 6.468754 9.746066 11.737800 1.163423 9.305577 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970885 2.734713 4.159713 9.485897 2.161044 34 H 4.074963 3.303581 3.919787 11.141801 2.194439 35 H 2.799472 5.293838 7.179042 9.319711 2.834256 36 H 4.064360 5.510671 6.987078 11.066628 2.768446 37 H 3.256424 6.387342 7.988725 10.133132 3.502421 38 H 3.794134 1.917406 4.051976 9.748885 1.934172 39 H 5.280012 3.544846 4.959305 11.540111 2.710778 40 H 7.586878 6.078515 5.815607 15.075754 4.730490 41 H 7.581911 5.305509 5.861625 14.001739 4.714329 42 H 6.413349 3.228129 2.153288 12.907900 4.017075 43 H 3.359356 7.332394 8.683954 7.746089 5.836164 44 H 7.100672 2.103225 2.150503 11.919419 4.961067 45 H 4.111277 8.209195 9.820562 5.633535 7.105752 46 H 2.449961 5.903395 8.063348 5.652172 4.887409 47 H 5.847372 9.634389 11.394744 3.494535 8.903739 48 H 4.845006 7.780011 9.937787 3.494976 7.277184 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586041 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585583 7.055357 5.333664 3.585250 25 C 5.644480 3.479058 4.239463 6.575313 6.147463 26 C 6.174473 6.688173 8.337497 6.627293 4.732190 27 C 5.224457 5.883628 7.089649 5.357414 4.124227 28 C 7.366641 7.826863 9.445986 7.699124 5.980002 29 C 6.587401 7.148862 8.359973 6.632362 5.509920 30 C 7.549445 8.033894 9.461550 7.706454 6.310486 31 C 8.923875 9.358668 10.762281 9.011559 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103431 2.873429 3.944148 6.408329 5.626688 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831403 8.593209 6.950205 4.863820 46 H 4.571835 5.323662 6.260997 4.574990 3.717461 47 H 8.306027 8.709626 10.421892 8.682963 6.876285 48 H 7.049861 7.605395 8.620309 6.947974 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828987 4.544741 4.997702 22 C 6.662967 7.301155 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810365 1.470278 9.276804 9.178482 25 C 4.912883 4.341652 7.251668 5.585754 5.076138 26 C 9.126862 9.157727 2.511187 10.493888 10.524520 27 C 8.144128 7.609814 2.482894 9.442491 8.977634 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465728 8.779362 3.762907 10.747309 10.137011 30 C 10.484856 9.992769 4.273870 11.806913 11.365625 31 C 11.831727 11.212125 5.702388 13.139244 12.575111 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800244 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716393 4.803311 7.103973 4.406799 5.371743 43 H 7.581780 8.340965 2.220628 8.923813 9.593777 44 H 5.799099 4.891734 7.954057 6.368645 5.532800 45 H 9.238798 9.539174 2.745818 10.610346 10.881954 46 H 7.395899 6.665401 2.671192 8.646777 8.018323 47 H 11.250404 11.179496 4.655670 12.619086 12.558313 48 H 9.814896 8.872316 4.630205 11.040479 10.194977 21 22 23 24 25 21 C 0.000000 22 C 6.876624 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826019 2.538496 9.812603 0.000000 25 C 2.091106 7.662512 5.632853 7.949322 0.000000 26 C 8.828417 3.025231 11.105837 1.403814 9.022523 27 C 8.041628 3.778206 9.785993 1.403238 7.817429 28 C 9.876124 4.409236 12.213816 2.425990 9.857282 29 C 9.176698 4.960038 11.021601 2.426899 8.762385 30 C 10.039348 5.218966 12.181365 2.803782 9.743166 31 C 11.268956 6.623843 13.453294 4.232318 10.823941 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824626 6.131945 4.666680 3.871360 34 H 2.646680 4.615631 5.107841 6.067951 4.137770 35 H 6.411161 4.871916 5.726661 4.901800 6.528287 36 H 6.153644 5.781691 4.315392 6.398605 6.582581 37 H 7.009776 4.634396 5.932516 5.354967 7.593358 38 H 3.677003 5.670890 5.123913 5.636895 3.138651 39 H 4.687384 7.285905 3.372849 7.435453 4.275811 40 H 5.059318 8.515701 2.162760 9.990765 6.337127 41 H 5.779083 9.440016 2.145572 9.850989 5.538657 42 H 1.081144 6.945251 5.176472 8.215624 3.150730 43 H 7.614838 1.080596 9.826471 2.948716 8.471002 44 H 3.136871 8.480017 6.223235 8.510770 1.081498 45 H 8.942339 2.727343 11.341551 2.165877 9.362274 46 H 7.479960 4.044898 8.891471 2.147419 7.156059 47 H 10.703463 5.067722 13.198252 3.408812 10.743183 48 H 9.535078 5.902241 11.182571 3.410022 8.901909 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141466 8.078546 7.521070 8.394646 33 H 5.707890 5.028349 6.822347 6.262848 7.067345 34 H 7.065997 6.564321 8.294461 7.870212 8.655787 35 H 6.256895 4.668137 7.194357 5.858251 7.028491 36 H 7.707907 6.349589 8.765015 7.592245 8.719503 37 H 6.543171 5.512426 7.634150 6.767531 7.736758 38 H 6.934124 5.335499 7.797962 6.411003 7.574418 39 H 8.812258 7.056637 9.703350 8.133880 9.406232 40 H 11.149389 10.264009 12.389973 11.596266 12.600462 41 H 11.223368 9.518535 12.161472 10.600367 11.882894 42 H 9.150924 8.588440 10.278321 9.779168 10.570123 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581264 8.231438 10.303965 9.056153 10.066737 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387506 3.251305 0.000000 34 H 10.019293 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267541 4.749930 0.000000 36 H 9.998150 2.496627 4.717015 4.526611 1.776005 37 H 9.044164 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493569 39 H 10.556966 4.320250 4.530260 4.581015 3.546729 40 H 13.959460 4.494255 6.149639 4.650774 6.436855 41 H 13.029535 5.807206 6.601972 6.115737 5.556073 42 H 11.845492 4.914975 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666860 5.398415 5.927474 44 H 11.051110 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863110 7.048840 6.739123 46 H 4.596370 5.574223 4.595060 6.094950 3.779681 47 H 2.676302 8.956378 7.684065 9.112658 8.223840 48 H 2.676193 8.049179 6.786308 8.418513 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929335 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420077 7.187050 4.508347 5.357644 4.703171 43 H 6.815522 5.592640 6.667331 8.347182 9.355419 44 H 7.266686 8.339095 3.662641 4.659943 7.155290 45 H 8.033957 6.786166 7.429859 9.305700 11.177191 46 H 5.498477 4.863171 4.476385 6.057129 9.519927 47 H 9.759732 8.564848 8.809373 10.753038 13.285376 48 H 7.824529 7.156725 6.530098 8.121819 11.946789 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485544 7.610393 0.000000 44 H 5.806054 4.167960 9.290777 0.000000 45 H 11.653416 9.142809 2.248906 10.002628 0.000000 46 H 8.511199 8.086888 4.799166 7.547021 4.298551 47 H 13.206592 11.058678 4.699852 11.195269 2.451375 48 H 10.553516 10.223858 6.348143 9.081387 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794991805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2622 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003114 -0.000002165 2 9 0.000000287 -0.000002305 -0.000000784 3 9 -0.000000146 0.000001460 -0.000000249 4 8 -0.000000184 0.000001455 0.000000596 5 7 0.000000013 -0.000001110 0.000003029 6 7 0.000000036 -0.000000235 -0.000001480 7 7 -0.000000092 0.000000411 0.000003636 8 7 0.000000072 -0.000001200 0.000005183 9 7 -0.000000287 0.000002386 0.000000017 10 6 0.000000013 0.000000078 0.000000055 11 6 0.000000127 -0.000000385 -0.000001681 12 6 0.000000141 -0.000001384 0.000001291 13 6 -0.000000032 0.000000440 0.000000024 14 6 -0.000000036 0.000001093 -0.000002855 15 6 0.000000086 -0.000001102 -0.000001559 16 6 0.000000066 -0.000000773 -0.000000401 17 6 -0.000000284 0.000002015 0.000000263 18 6 0.000000257 -0.000001234 -0.000001267 19 6 0.000000069 -0.000000447 -0.000000547 20 6 -0.000000299 0.000002370 0.000000265 21 6 -0.000000017 -0.000001705 0.000003802 22 6 0.000000328 -0.000002846 -0.000001826 23 6 -0.000000113 0.000001130 -0.000000166 24 6 0.000000093 -0.000000459 -0.000001158 25 6 -0.000000348 0.000000335 0.000005249 26 6 0.000000286 -0.000001369 -0.000001222 27 6 -0.000000098 0.000001224 -0.000000801 28 6 0.000000101 -0.000000635 -0.000001033 29 6 -0.000000128 0.000001951 -0.000000397 30 6 -0.000000093 0.000001013 -0.000000535 31 6 -0.000000261 0.000001755 -0.000000208 32 1 0.000000230 -0.000001340 -0.000002142 33 1 0.000000147 -0.000001491 0.000001436 34 1 0.000000246 -0.000002502 0.000000889 35 1 -0.000000154 0.000002081 -0.000002453 36 1 -0.000000091 0.000001588 -0.000002921 37 1 0.000000053 0.000000730 -0.000004108 38 1 -0.000000257 0.000001569 0.000001810 39 1 -0.000000351 0.000002972 0.000000642 40 1 0.000000201 -0.000001421 -0.000000856 41 1 -0.000000431 0.000003603 0.000000521 42 1 0.000000247 -0.000003041 0.000003424 43 1 0.000000507 -0.000003823 -0.000002029 44 1 -0.000000325 0.000001171 0.000006084 45 1 0.000000343 -0.000002669 -0.000001565 46 1 -0.000000225 0.000001903 -0.000000660 47 1 0.000000175 -0.000001369 -0.000001038 48 1 -0.000000383 0.000003223 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000028 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 22 23 24 25 26 27 100 Trust test= 0.00D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00231 0.00329 0.00360 0.00469 Eigenvalues --- 0.00530 0.00988 0.01186 0.01441 0.01495 Eigenvalues --- 0.01794 0.01833 0.01989 0.02043 0.02062 Eigenvalues --- 0.02127 0.02147 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02202 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02330 0.02476 Eigenvalues --- 0.02507 0.02829 0.02965 0.03873 0.04200 Eigenvalues --- 0.04782 0.04902 0.05160 0.05557 0.05597 Eigenvalues --- 0.05673 0.05851 0.05955 0.06335 0.06812 Eigenvalues --- 0.06896 0.08086 0.08917 0.09267 0.12296 Eigenvalues --- 0.13181 0.13532 0.15107 0.15730 0.15930 Eigenvalues --- 0.15995 0.16005 0.16006 0.16008 0.16014 Eigenvalues --- 0.16057 0.16082 0.16255 0.16330 0.17137 Eigenvalues --- 0.17835 0.18769 0.19841 0.20434 0.21887 Eigenvalues --- 0.22505 0.22711 0.23091 0.23673 0.23863 Eigenvalues --- 0.23934 0.24286 0.24821 0.24967 0.24993 Eigenvalues --- 0.25060 0.25874 0.25917 0.26488 0.26958 Eigenvalues --- 0.27701 0.28525 0.29116 0.29936 0.30673 Eigenvalues --- 0.31671 0.32752 0.33529 0.34405 0.34449 Eigenvalues --- 0.34514 0.34538 0.34679 0.34820 0.35116 Eigenvalues --- 0.35365 0.35403 0.35464 0.35487 0.35509 Eigenvalues --- 0.35593 0.35729 0.35814 0.35927 0.36299 Eigenvalues --- 0.37573 0.41126 0.41874 0.42107 0.42430 Eigenvalues --- 0.42768 0.43324 0.44197 0.45407 0.45720 Eigenvalues --- 0.46393 0.46774 0.47291 0.47533 0.47681 Eigenvalues --- 0.47852 0.48698 0.49866 0.50839 0.51904 Eigenvalues --- 0.52997 0.54121 0.55378 0.56557 0.60835 Eigenvalues --- 0.61864 0.65158 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.08859240D-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= 5.84019972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008410 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 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0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07098 A72 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 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-0.00001 -0.00001 -3.14124 D102 0.00152 -0.00000 0.00000 -0.00002 -0.00002 0.00151 D103 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D104 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D105 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D106 0.00076 -0.00000 0.00000 0.00001 0.00001 0.00077 D107 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 0.00001 0.00001 3.14022 D112 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00001 0.00001 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.829211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712677 2.562043 2 9 0 -3.569349 -1.145763 1.730514 3 9 0 -7.009909 -1.112725 -1.440209 4 8 0 -0.873821 0.292743 -1.257309 5 7 0 -2.132593 2.040579 0.733082 6 7 0 1.550762 -1.017035 0.228902 7 7 0 -1.825406 2.744037 -0.379226 8 7 0 -3.487147 3.760996 0.754813 9 7 0 8.663375 0.924422 -1.671514 10 6 0 -1.561687 -0.208885 -0.138288 11 6 0 -0.886396 -1.561288 0.255615 12 6 0 -1.439542 0.801494 1.027144 13 6 0 -3.038335 -0.457144 -0.476498 14 6 0 -0.805030 -2.512095 -0.941790 15 6 0 0.478824 -1.382232 0.865481 16 6 0 -3.969025 -0.908928 0.460792 17 6 0 -3.519361 -0.240462 -1.770142 18 6 0 2.652613 -0.967552 1.054361 19 6 0 -5.304025 -1.136707 0.169104 20 6 0 -4.850813 -0.454886 -2.114231 21 6 0 -3.124177 2.658635 1.393139 22 6 0 2.404560 -1.314459 2.360291 23 6 0 -5.722115 -0.899994 -1.132147 24 6 0 3.949597 -0.565397 0.490604 25 6 0 -2.668029 3.763318 -0.322766 26 6 0 5.112953 -0.515633 1.274709 27 6 0 4.036640 -0.219946 -0.866659 28 6 0 6.325357 -0.133752 0.724863 29 6 0 5.244083 0.163532 -1.428460 30 6 0 6.398445 0.208997 -0.633963 31 6 0 7.646741 0.603296 -1.205803 32 1 0 -1.526312 -2.011773 1.020266 33 1 0 -0.381769 1.026961 1.184811 34 1 0 -1.860942 0.400178 1.948587 35 1 0 -0.152366 -2.098439 -1.711950 36 1 0 -1.796655 -2.676585 -1.370986 37 1 0 -0.403179 -3.478098 -0.625176 38 1 0 -1.073618 1.247824 -1.313366 39 1 0 -2.815779 0.099247 -2.521694 40 1 0 -5.988851 -1.486018 0.932546 41 1 0 -5.210545 -0.283169 -3.122449 42 1 0 -3.537423 2.281017 2.318074 43 1 0 3.087667 -1.359688 3.196356 44 1 0 -2.682540 4.530240 -1.085169 45 1 0 5.078381 -0.777867 2.326830 46 1 0 3.139505 -0.256634 -1.474040 47 1 0 7.217653 -0.099406 1.340701 48 1 0 5.299315 0.428536 -2.479010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436860 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.609991 4.273436 6.297647 0.000000 5 N 5.074656 3.634819 6.201188 2.932762 0.000000 6 N 2.562362 5.337316 8.722395 3.130966 4.813554 7 N 5.929223 4.756351 6.548234 2.772253 1.351461 8 N 7.155166 5.003501 6.401650 4.786114 2.189776 9 N 9.352502 12.864641 15.806812 9.567063 11.116691 10 C 3.860791 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369807 2.393017 3.841149 12 C 3.671408 2.970288 6.386004 2.407819 1.449870 13 C 5.017441 2.372146 4.139073 2.420148 2.919259 14 C 3.916611 4.080384 6.380218 2.823367 5.029360 15 C 1.749877 4.146311 7.840277 3.023479 4.307280 16 C 5.229539 1.352045 3.591979 3.738472 3.485142 17 C 6.259283 3.616167 3.612980 2.747032 3.659564 18 C 2.537943 6.261130 9.980395 4.400897 5.661295 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405376 4.111147 2.355579 4.136391 4.660822 21 C 5.958054 3.845185 6.111459 4.205523 1.341979 22 C 1.711924 6.009381 10.154640 5.139836 5.872806 23 C 7.497995 3.590214 1.341107 4.994421 5.001072 24 C 3.979020 7.642561 11.141740 5.201631 6.621400 25 C 7.071374 5.396981 6.623926 4.017144 2.090296 26 C 4.702045 8.717063 12.437487 6.550271 7.702306 27 C 4.977348 8.090334 11.097398 4.952583 6.762291 28 C 6.077174 9.997034 13.545303 7.479243 8.732966 29 C 6.294783 9.453568 12.320280 6.121662 7.912707 30 C 6.766916 10.333588 13.497442 7.299413 8.831881 31 C 8.191441 11.725265 14.758627 8.526375 10.072757 32 H 2.767062 2.329898 6.077175 3.305130 4.107506 33 H 3.269177 3.896047 7.443199 2.597141 2.072888 34 H 3.415736 2.314334 6.347020 3.356146 2.059650 35 H 4.385597 4.943067 6.933351 2.538689 5.199129 36 H 4.784641 3.886536 5.443203 3.111503 5.176059 37 H 3.822199 4.584070 7.064569 3.852316 5.940668 38 H 5.207279 4.606857 6.389666 0.977364 2.436768 39 H 6.469586 4.494351 4.497689 2.325363 3.850854 40 H 6.938580 2.570315 2.609957 5.841488 5.229474 41 H 8.361058 5.195079 2.599193 4.755796 5.453322 42 H 5.865758 3.476934 6.140060 4.881739 2.131562 43 H 2.446002 6.819847 11.113945 6.185390 6.699302 44 H 8.004456 6.397773 7.120058 4.610583 3.131595 45 H 4.432599 8.676069 12.666075 7.030005 7.904544 46 H 4.910280 7.487885 10.185511 4.056547 6.159837 47 H 6.775007 10.844640 14.532163 8.507372 9.611235 48 H 7.118729 9.942419 12.448758 6.294331 8.255269 6 7 8 9 10 6 N 0.000000 7 N 5.090579 0.000000 8 N 6.963238 2.254248 0.000000 9 N 7.613810 10.723597 12.710955 0.000000 10 C 3.236553 2.974449 4.501664 10.401301 0.000000 11 C 2.497332 4.452031 5.944729 10.054388 1.562105 12 C 3.589730 2.429041 3.609085 10.457859 1.547261 13 C 4.676631 3.424648 4.417042 11.843429 1.535092 14 C 3.025803 5.383732 7.030212 10.099151 2.554001 15 C 1.299098 4.887214 6.495688 8.873775 2.558902 16 C 5.525714 4.317972 4.703918 12.941616 2.577641 17 C 5.505033 3.702886 4.731607 12.238698 2.548810 18 C 1.377645 5.990301 7.755355 6.865801 4.445032 19 C 6.856093 5.240385 5.256576 14.238132 3.867873 20 C 6.840063 4.732488 5.278699 13.591607 3.844895 21 C 6.059790 2.198949 1.324539 12.302275 3.606843 22 C 2.315221 6.470622 7.940403 7.774368 4.816254 23 C 7.400061 5.387968 5.502775 14.510746 4.332961 24 C 2.454969 6.712646 8.607708 5.395741 5.558494 25 C 6.399556 1.323683 1.353564 11.759217 4.127520 26 C 3.746241 7.842307 9.618813 4.833165 6.829456 27 C 2.831111 6.586832 8.665127 4.833637 5.645521 28 C 4.880873 8.714104 10.557234 3.511223 7.934490 29 C 4.216777 7.598525 9.692410 3.511351 6.936984 30 C 5.074221 8.609474 10.595769 2.591959 7.986490 31 C 6.468756 9.746157 11.737910 1.163423 9.305610 32 H 3.329287 4.966464 6.102475 10.940597 2.143340 33 H 2.970919 2.734711 4.159713 9.485976 2.161044 34 H 4.074989 3.303581 3.919787 11.141868 2.194438 35 H 2.799462 5.293844 7.179042 9.319690 2.834256 36 H 4.064351 5.510676 6.987075 11.066607 2.768446 37 H 3.256405 6.387346 7.988724 10.133086 3.502421 38 H 3.794147 1.917409 4.051977 9.748943 1.934172 39 H 5.280014 3.544844 4.959298 11.540135 2.710778 40 H 7.586885 6.078519 5.815606 15.075778 4.730490 41 H 7.581912 5.305509 5.861615 14.001756 4.714329 42 H 6.413378 3.228129 2.153288 12.908007 4.017072 43 H 3.359356 7.332369 8.683934 7.746086 5.836154 44 H 7.100696 2.103225 2.150503 11.919543 4.961069 45 H 4.111277 8.209069 9.820427 5.633536 7.105706 46 H 2.449964 5.903641 8.063600 5.652171 4.887506 47 H 5.847374 9.634325 11.394678 3.494536 8.903718 48 H 4.845008 7.780249 9.938048 3.494976 7.277268 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530068 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814216 4.491230 17 C 3.575021 3.638149 1.397087 3.635117 4.922969 18 C 3.676289 4.458250 5.915313 4.280833 2.221035 19 C 4.438829 4.407616 2.451930 4.833915 5.829800 20 C 4.749411 4.804529 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634693 6.129175 5.439545 22 C 3.914202 4.586029 6.197376 4.758103 2.438752 23 C 5.074187 5.089011 2.797976 5.178111 6.532589 24 C 4.943061 5.585614 7.055367 5.333654 3.585250 25 C 5.644481 3.479057 4.239464 6.575315 6.147463 26 C 6.174475 6.688147 8.337484 6.627311 4.732190 27 C 5.224460 5.883740 7.089694 5.357365 4.124230 28 C 7.366643 7.826859 9.445982 7.699134 5.980002 29 C 6.587404 7.148975 8.360019 6.632315 5.509923 30 C 7.549448 8.033951 9.461573 7.706436 6.310488 31 C 8.923878 9.358733 10.762308 9.011537 7.720854 32 H 1.094130 2.814613 2.635031 2.149473 2.107332 33 H 2.795905 1.092967 3.466966 4.150482 2.578140 34 H 2.768256 1.089811 2.828832 4.236811 3.134424 35 H 2.167635 4.191547 3.542457 1.090975 2.748545 36 H 2.172163 4.239763 2.695885 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718941 38 H 3.223021 2.410622 2.732650 3.787770 3.751619 39 H 3.767406 3.870585 2.131180 3.654904 4.951984 40 H 5.147713 5.092923 3.427759 5.606957 6.468855 41 H 5.634108 5.711049 3.427801 5.397402 7.034234 42 H 5.103429 2.873429 3.944141 6.408324 5.626692 43 H 4.947907 5.465512 7.199469 5.797016 3.498508 44 H 6.490805 4.462113 5.036970 7.289725 6.982591 45 H 6.362566 6.831317 8.593171 6.950248 4.863819 46 H 4.571838 5.323836 6.261070 4.574904 3.717466 47 H 8.306029 8.709590 10.421875 8.682987 6.876285 48 H 7.049865 7.605551 8.620376 6.947905 6.140165 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648447 6.826400 0.000000 19 C 1.385349 2.783695 8.007520 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782929 4.308977 6.829004 4.544736 4.997694 22 C 6.662968 7.301149 1.373800 8.015933 8.567419 23 C 2.368726 2.386241 8.655718 1.387114 1.386282 24 C 7.926126 7.810370 1.470278 9.276814 9.178486 25 C 4.912885 4.341650 7.251678 5.585754 5.076135 26 C 9.126854 9.157711 2.511187 10.493881 10.524507 27 C 8.144169 7.609852 2.482895 9.442525 8.977664 28 C 10.326903 10.156520 3.780587 11.685774 11.535613 29 C 9.465770 8.779403 3.762907 10.747345 10.137044 30 C 10.484879 9.992787 4.273870 11.806932 11.365639 31 C 11.831753 11.212147 5.702388 13.139267 12.575129 32 H 2.737905 3.859554 4.307549 3.970054 4.827140 33 H 4.140081 4.492503 3.633535 5.471903 5.749079 34 H 2.893321 4.121858 4.800261 4.169340 5.116342 35 H 4.550013 3.846052 4.098693 5.568023 4.993846 36 H 3.346522 3.010271 5.347811 4.128528 3.849187 37 H 4.527164 4.637221 4.296691 5.489197 5.580192 38 H 4.022760 2.899189 4.939516 5.077406 4.219930 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657860 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716387 4.803301 7.103993 4.406790 5.371731 43 H 7.581781 8.340959 2.220628 8.923816 9.593773 44 H 5.799102 4.891734 7.954066 6.368647 5.532799 45 H 9.238768 9.539138 2.745817 10.610321 10.881923 46 H 7.395962 6.665465 2.671195 8.646829 8.018375 47 H 11.250392 11.179476 4.655669 12.619075 12.558296 48 H 9.814956 8.872378 4.630205 11.040530 10.195028 21 22 23 24 25 21 C 0.000000 22 C 6.876612 0.000000 23 C 5.078405 8.855042 0.000000 24 C 7.826061 2.538495 9.812609 0.000000 25 C 2.091106 7.662491 5.632852 7.949360 0.000000 26 C 8.828381 3.025228 11.105827 1.403814 9.022474 27 C 8.041779 3.778207 9.786023 1.403238 7.817595 28 C 9.876118 4.409233 12.213812 2.425990 9.857265 29 C 9.176859 4.960038 11.021633 2.426899 8.762565 30 C 10.039432 5.218964 12.181381 2.803782 9.743254 31 C 11.269055 6.623841 13.453313 4.232318 10.824047 32 H 4.950245 4.211137 4.844966 5.688421 6.038123 33 H 3.197899 3.824609 6.131945 4.666718 3.871359 34 H 2.646679 4.615625 5.107840 6.067983 4.137770 35 H 6.411161 4.871923 5.726652 4.901792 6.528291 36 H 6.153639 5.781697 4.315386 6.398597 6.582584 37 H 7.009773 4.634409 5.932514 5.354947 7.593360 38 H 3.677003 5.670870 5.123914 5.636911 3.138654 39 H 4.687376 7.285896 3.372849 7.435456 4.275807 40 H 5.059314 8.515705 2.162760 9.990776 6.337128 41 H 5.779073 9.440012 2.145572 9.850991 5.538653 42 H 1.081144 6.945243 5.176460 8.215667 3.150730 43 H 7.614822 1.080596 9.826471 2.948714 8.470977 44 H 3.136870 8.479993 6.223236 8.510806 1.081498 45 H 8.942219 2.727337 11.341524 2.165876 9.362136 46 H 7.480188 4.044901 8.891519 2.147420 7.156319 47 H 10.703410 5.067719 13.198239 3.408812 10.743113 48 H 9.535307 5.902242 11.182618 3.410022 8.902175 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402085 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810508 6.141463 8.078548 7.521068 8.394646 33 H 5.707859 5.028483 6.822342 6.262980 7.067412 34 H 7.065978 6.564422 8.294460 7.870314 8.655841 35 H 6.256915 4.668086 7.194369 5.858203 7.028474 36 H 7.707924 6.349547 8.765025 7.592204 8.719487 37 H 6.543201 5.512338 7.634164 6.767445 7.736721 38 H 6.934088 5.335600 7.797946 6.411107 7.574462 39 H 8.812239 7.056676 9.703339 8.133922 9.406248 40 H 11.149385 10.264041 12.389974 11.596300 12.600481 41 H 11.223353 9.518562 12.161463 10.600396 11.882906 42 H 9.150895 8.588584 10.278320 9.779321 10.570207 43 H 2.916666 4.325235 4.253684 5.325341 5.300318 44 H 9.581209 8.231609 10.303943 9.056343 10.066827 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387581 3.251301 0.000000 34 H 10.019355 2.606006 1.778809 0.000000 35 H 8.269319 3.059451 4.267548 4.749931 0.000000 36 H 9.998132 2.496626 4.717017 4.526606 1.776005 37 H 9.044121 2.473664 4.855108 4.877536 1.774104 38 H 8.744807 4.034321 2.601600 3.461029 3.493572 39 H 10.556987 4.320256 4.530258 4.581013 3.546728 40 H 13.959482 4.494259 6.149639 4.650775 6.436845 41 H 13.029550 5.807214 6.601970 6.115735 5.556068 42 H 11.845590 4.914970 3.579818 2.546500 6.846849 43 H 6.634566 5.142898 4.666841 5.398407 5.927482 44 H 11.051221 6.969050 4.766478 5.190000 7.122781 45 H 4.580784 6.844824 5.863008 7.048764 6.739167 46 H 4.596369 5.574220 4.595267 6.095100 3.779584 47 H 2.676302 8.956380 7.684024 9.112628 8.223867 48 H 2.676193 8.049175 6.786487 8.418651 6.057624 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990875 4.822596 0.000000 39 H 3.173010 4.713260 2.411309 0.000000 40 H 4.929322 6.131444 6.056198 4.951083 0.000000 41 H 4.522246 6.289254 4.767692 2.498410 4.300650 42 H 6.420067 7.187045 4.508346 5.357634 4.703163 43 H 6.815529 5.592655 6.667309 8.347172 9.355425 44 H 7.266692 8.339098 3.662644 4.659941 7.155294 45 H 8.033996 6.786243 7.429774 9.305659 11.177170 46 H 5.498405 4.863025 4.476563 6.057197 9.519975 47 H 9.759756 8.564888 8.809328 10.753014 13.285368 48 H 7.824467 7.156601 6.530255 8.121884 11.946837 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485539 7.610384 0.000000 44 H 5.806051 4.167960 9.290748 0.000000 45 H 11.653385 9.142699 2.248896 10.002481 0.000000 46 H 8.511245 8.087099 4.799169 7.547290 4.298551 47 H 13.206573 11.058631 4.699845 11.195190 2.451375 48 H 10.553563 10.224071 6.348142 9.081672 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741638 0.0622685 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1782472920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3424 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000354 -0.000003072 -0.000002005 2 9 0.000000305 -0.000002301 -0.000000811 3 9 -0.000000195 0.000001451 -0.000000255 4 8 -0.000000165 0.000001583 0.000000641 5 7 0.000000191 -0.000000921 0.000002736 6 7 0.000000057 -0.000000191 -0.000001231 7 7 -0.000000403 0.000000278 0.000003905 8 7 -0.000000177 -0.000000917 0.000005131 9 7 -0.000000240 0.000002415 0.000000002 10 6 -0.000000084 0.000000044 0.000000118 11 6 0.000000097 -0.000000358 -0.000001717 12 6 0.000000074 -0.000001294 0.000001354 13 6 -0.000000035 0.000000438 -0.000000031 14 6 -0.000000048 0.000001124 -0.000002827 15 6 0.000000310 -0.000001148 -0.000001704 16 6 0.000000178 -0.000000738 -0.000000433 17 6 -0.000000185 0.000001993 0.000000387 18 6 0.000000242 -0.000001159 -0.000001616 19 6 0.000000033 -0.000000454 -0.000000525 20 6 -0.000000280 0.000002380 0.000000230 21 6 0.000000206 -0.000002099 0.000003918 22 6 0.000000419 -0.000002877 -0.000001970 23 6 -0.000000115 0.000001134 -0.000000171 24 6 0.000000038 -0.000000494 -0.000001131 25 6 -0.000000005 0.000000230 0.000005058 26 6 0.000000051 -0.000001416 -0.000001316 27 6 -0.000000099 0.000001227 -0.000000668 28 6 0.000000150 -0.000000666 -0.000000982 29 6 -0.000000285 0.000001973 -0.000000420 30 6 -0.000000029 0.000001030 -0.000000528 31 6 -0.000000256 0.000001741 -0.000000205 32 1 0.000000207 -0.000001355 -0.000002144 33 1 0.000000086 -0.000001503 0.000001424 34 1 0.000000273 -0.000002499 0.000000882 35 1 -0.000000160 0.000002066 -0.000002445 36 1 -0.000000095 0.000001580 -0.000002926 37 1 0.000000060 0.000000722 -0.000004106 38 1 -0.000000228 0.000001497 0.000001784 39 1 -0.000000405 0.000002937 0.000000629 40 1 0.000000186 -0.000001415 -0.000000849 41 1 -0.000000427 0.000003598 0.000000510 42 1 0.000000209 -0.000003031 0.000003497 43 1 0.000000500 -0.000003860 -0.000001948 44 1 -0.000000367 0.000001223 0.000006065 45 1 0.000000426 -0.000002701 -0.000001543 46 1 -0.000000189 0.000001943 -0.000000615 47 1 0.000000202 -0.000001406 -0.000001030 48 1 -0.000000383 0.000003269 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000059 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 22 23 24 25 26 27 28 101 DE= 7.41D-11 DEPred=-1.83D-11 R=-4.05D+00 Trust test=-4.05D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00066 0.00233 0.00332 0.00354 0.00475 Eigenvalues --- 0.00522 0.00989 0.01193 0.01443 0.01496 Eigenvalues --- 0.01796 0.01834 0.01990 0.02043 0.02062 Eigenvalues --- 0.02128 0.02148 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02203 0.02207 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02334 0.02478 Eigenvalues --- 0.02507 0.02828 0.02958 0.03900 0.04423 Eigenvalues --- 0.04782 0.04902 0.05164 0.05554 0.05595 Eigenvalues --- 0.05674 0.05876 0.05964 0.06346 0.06814 Eigenvalues --- 0.06916 0.08087 0.08919 0.09267 0.12306 Eigenvalues --- 0.13188 0.13582 0.15050 0.15744 0.15930 Eigenvalues --- 0.15995 0.16004 0.16006 0.16008 0.16014 Eigenvalues --- 0.16056 0.16082 0.16260 0.16330 0.17176 Eigenvalues --- 0.17846 0.18794 0.19741 0.20478 0.21884 Eigenvalues --- 0.22502 0.22696 0.23054 0.23678 0.23854 Eigenvalues --- 0.23969 0.24289 0.24821 0.24949 0.24993 Eigenvalues --- 0.25061 0.25864 0.25914 0.26485 0.26933 Eigenvalues --- 0.27696 0.28530 0.29113 0.29970 0.30694 Eigenvalues --- 0.31669 0.32741 0.33525 0.34417 0.34454 Eigenvalues --- 0.34513 0.34537 0.34669 0.34822 0.35108 Eigenvalues --- 0.35363 0.35403 0.35466 0.35488 0.35509 Eigenvalues --- 0.35593 0.35735 0.35819 0.35930 0.36287 Eigenvalues --- 0.37564 0.41134 0.41932 0.42083 0.42429 Eigenvalues --- 0.42761 0.43358 0.44176 0.45412 0.45721 Eigenvalues --- 0.46392 0.46770 0.47278 0.47532 0.47681 Eigenvalues --- 0.47856 0.48666 0.49839 0.50899 0.51880 Eigenvalues --- 0.52996 0.54114 0.55330 0.56575 0.60854 Eigenvalues --- 0.61888 0.65164 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.48587434D-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: 0.26049 0.73951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006177 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 -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 0.000416 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.406932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712704 2.562050 2 9 0 -3.569346 -1.145733 1.730529 3 9 0 -7.009915 -1.112721 -1.440185 4 8 0 -0.873818 0.292711 -1.257323 5 7 0 -2.132571 2.040583 0.733048 6 7 0 1.550757 -1.017041 0.228913 7 7 0 -1.825384 2.744022 -0.379272 8 7 0 -3.487111 3.761010 0.754761 9 7 0 8.663346 0.924498 -1.671500 10 6 0 -1.561683 -0.208897 -0.138293 11 6 0 -0.886401 -1.561299 0.255627 12 6 0 -1.439528 0.801497 1.027125 13 6 0 -3.038334 -0.457150 -0.476495 14 6 0 -0.805039 -2.512121 -0.941768 15 6 0 0.478820 -1.382245 0.865491 16 6 0 -3.969024 -0.908915 0.460804 17 6 0 -3.519362 -0.240486 -1.770141 18 6 0 2.652609 -0.967567 1.054370 19 6 0 -5.304027 -1.136689 0.169123 20 6 0 -4.850817 -0.454907 -2.114224 21 6 0 -3.124146 2.658657 1.393101 22 6 0 2.404560 -1.314486 2.360297 23 6 0 -5.722119 -0.899994 -1.132130 24 6 0 3.949590 -0.565399 0.490613 25 6 0 -2.668000 3.763310 -0.322823 26 6 0 5.112968 -0.515733 1.274691 27 6 0 4.036605 -0.219835 -0.866623 28 6 0 6.325366 -0.133832 0.724847 29 6 0 5.244043 0.163662 -1.428423 30 6 0 6.398427 0.209034 -0.633952 31 6 0 7.646717 0.603354 -1.205790 32 1 0 -1.526320 -2.011772 1.020282 33 1 0 -0.381753 1.026959 1.184785 34 1 0 -1.860928 0.400197 1.948575 35 1 0 -0.152372 -2.098476 -1.711931 36 1 0 -1.796665 -2.676609 -1.370962 37 1 0 -0.403195 -3.478123 -0.625142 38 1 0 -1.073610 1.247793 -1.313393 39 1 0 -2.815780 0.099208 -2.521700 40 1 0 -5.988853 -1.485984 0.932573 41 1 0 -5.210550 -0.283203 -3.122443 42 1 0 -3.537390 2.281057 2.318045 43 1 0 3.087668 -1.359715 3.196362 44 1 0 -2.682509 4.530221 -1.085238 45 1 0 5.078420 -0.778064 2.326788 46 1 0 3.139453 -0.256452 -1.473983 47 1 0 7.217679 -0.099563 1.340663 48 1 0 5.299253 0.428757 -2.478951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610005 4.273436 6.297647 0.000000 5 N 5.074681 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337308 8.722393 3.130960 4.813535 7 N 5.929249 4.756349 6.548233 2.772251 1.351461 8 N 7.155192 5.003500 6.401655 4.786113 2.189776 9 N 9.352502 12.864618 15.806798 9.567036 11.116623 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671431 2.970287 6.386005 2.407819 1.449870 13 C 5.017448 2.372146 4.139073 2.420148 2.919259 14 C 3.916601 4.080389 6.380221 2.823365 5.029360 15 C 1.749877 4.146308 7.840276 3.023482 4.307279 16 C 5.229542 1.352045 3.591979 3.738472 3.485142 17 C 6.259288 3.616167 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980393 4.400899 5.661286 19 C 6.536951 2.333921 2.345315 4.868746 4.524511 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958079 3.845184 6.111465 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139846 5.872817 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642550 11.141736 5.201624 6.621374 25 C 7.071400 5.396979 6.623926 4.017143 2.090296 26 C 4.702047 8.717068 12.437493 6.550289 7.702335 27 C 4.977346 8.090302 11.097379 4.952535 6.762187 28 C 6.077175 9.997033 13.545305 7.479250 8.732975 29 C 6.294782 9.453535 12.320259 6.121613 7.912599 30 C 6.766916 10.333569 13.497432 7.299392 8.831827 31 C 8.191442 11.725244 14.758614 8.526351 10.072695 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269205 3.896046 7.443200 2.597140 2.072888 34 H 3.415757 2.314333 6.347021 3.356146 2.059651 35 H 4.385588 4.943072 6.933357 2.538687 5.199127 36 H 4.784632 3.886544 5.443208 3.111499 5.176060 37 H 3.822180 4.584075 7.064571 3.852314 5.940668 38 H 5.207299 4.606856 6.389665 0.977365 2.436768 39 H 6.469593 4.494351 4.497689 2.325363 3.850857 40 H 6.938579 2.570315 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865780 3.476936 6.140069 4.881740 2.131562 43 H 2.446002 6.819845 11.113944 6.185401 6.699316 44 H 8.004483 6.397770 7.120057 4.610582 3.131596 45 H 4.432603 8.676091 12.666093 7.030046 7.904629 46 H 4.910276 7.487837 10.185480 4.056460 6.159675 47 H 6.775010 10.844648 14.532172 8.507393 9.611274 48 H 7.118727 9.942373 12.448727 6.294258 8.255115 6 7 8 9 10 6 N 0.000000 7 N 5.090561 0.000000 8 N 6.963218 2.254247 0.000000 9 N 7.613808 10.723525 12.710867 0.000000 10 C 3.236544 2.974448 4.501664 10.401275 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589711 2.429041 3.609086 10.457809 1.547261 13 C 4.676626 3.424646 4.417043 11.843407 1.535092 14 C 3.025811 5.383729 7.030213 10.099167 2.554001 15 C 1.299098 4.887215 6.495687 8.873773 2.558902 16 C 5.525708 4.317970 4.703918 12.941595 2.577641 17 C 5.505030 3.702886 4.731611 12.238679 2.548810 18 C 1.377645 5.990296 7.755345 6.865801 4.445029 19 C 6.856088 5.240382 5.256578 14.238114 3.867873 20 C 6.840060 4.732488 5.278704 13.591591 3.844895 21 C 6.059769 2.198949 1.324540 12.302197 3.606844 22 C 2.315221 6.470638 7.940416 7.774370 4.816261 23 C 7.400058 5.387966 5.502779 14.510730 4.332961 24 C 2.454968 6.712622 8.607678 5.395741 5.558484 25 C 6.399537 1.323683 1.353564 11.759132 4.127520 26 C 3.746240 7.842342 9.618847 4.833165 6.829469 27 C 2.831110 6.586720 8.665006 4.833637 5.645478 28 C 4.880871 8.714118 10.557244 3.511223 7.934494 29 C 4.216775 7.598406 9.692278 3.511351 6.936941 30 C 5.074219 8.609419 10.595703 2.591959 7.986469 31 C 6.468754 9.746091 11.737831 1.163423 9.305586 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970895 2.734713 4.159713 9.485920 2.161044 34 H 4.074971 3.303581 3.919787 11.141820 2.194439 35 H 2.799469 5.293840 7.179041 9.319705 2.834256 36 H 4.064357 5.510673 6.987077 11.066622 2.768446 37 H 3.256418 6.387343 7.988724 10.133119 3.502421 38 H 3.794138 1.917407 4.051976 9.748901 1.934172 39 H 5.280012 3.544845 4.959302 11.540116 2.710778 40 H 7.586880 6.078516 5.815607 15.075760 4.730490 41 H 7.581911 5.305509 5.861622 14.001741 4.714329 42 H 6.413357 3.228129 2.153288 12.907931 4.017074 43 H 3.359356 7.332387 8.683949 7.746089 5.836161 44 H 7.100679 2.103225 2.150503 11.919453 4.961067 45 H 4.111277 8.209163 9.820529 5.633535 7.105740 46 H 2.449961 5.903461 8.063415 5.652172 4.887434 47 H 5.847373 9.634374 11.394729 3.494535 8.903734 48 H 4.845006 7.780075 9.937857 3.494976 7.277206 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458241 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533954 3.634695 6.129177 5.439543 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585592 7.055359 5.333661 3.585250 25 C 5.644481 3.479058 4.239463 6.575313 6.147463 26 C 6.174474 6.688168 8.337494 6.627297 4.732190 27 C 5.224458 5.883659 7.089660 5.357401 4.124228 28 C 7.366642 7.826864 9.445985 7.699126 5.980002 29 C 6.587401 7.148893 8.359985 6.632349 5.509921 30 C 7.549446 8.033911 9.461556 7.706449 6.310487 31 C 8.923876 9.358687 10.762288 9.011552 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191545 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147713 5.092923 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465522 7.199472 5.797010 3.498508 44 H 6.490804 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831382 8.593199 6.950216 4.863820 46 H 4.571835 5.323708 6.261016 4.574966 3.717462 47 H 8.306027 8.709618 10.421887 8.682968 6.876285 48 H 7.049862 7.605437 8.620326 6.947955 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826400 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308982 6.828993 4.544739 4.997699 22 C 6.662968 7.301153 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810366 1.470278 9.276807 9.178482 25 C 4.912883 4.341651 7.251671 5.585753 5.076136 26 C 9.126861 9.157722 2.511187 10.493886 10.524517 27 C 8.144139 7.609823 2.482894 9.442500 8.977641 28 C 10.326904 10.156525 3.780587 11.685775 11.535618 29 C 9.465739 8.779372 3.762907 10.747318 10.137019 30 C 10.484862 9.992773 4.273870 11.806918 11.365628 31 C 11.831734 11.212130 5.702388 13.139250 12.575115 32 H 2.737903 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633524 5.471903 5.749080 34 H 2.893321 4.121860 4.800250 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568029 4.993850 36 H 3.346529 3.010270 5.347813 4.128535 3.849187 37 H 4.527168 4.637220 4.296695 5.489200 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103979 4.406796 5.371740 43 H 7.581781 8.340963 2.220628 8.923814 9.593776 44 H 5.799100 4.891733 7.954060 6.368645 5.532799 45 H 9.238791 9.539165 2.745818 10.610341 10.881946 46 H 7.395915 6.665417 2.671193 8.646790 8.018336 47 H 11.250402 11.179491 4.655669 12.619083 12.558308 48 H 9.814911 8.872331 4.630205 11.040492 10.194989 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826031 2.538496 9.812604 0.000000 25 C 2.091106 7.662507 5.632852 7.949333 0.000000 26 C 8.828410 3.025230 11.105834 1.403814 9.022512 27 C 8.041669 3.778206 9.786001 1.403238 7.817474 28 C 9.876125 4.409235 12.213814 2.425990 9.857280 29 C 9.176742 4.960038 11.021609 2.426899 8.762434 30 C 10.039372 5.218965 12.181369 2.803782 9.743191 31 C 11.268984 6.623842 13.453299 4.232318 10.823970 32 H 4.950247 4.211137 4.844962 5.688421 6.038123 33 H 3.197899 3.824622 6.131945 4.666691 3.871360 34 H 2.646679 4.615630 5.107841 6.067960 4.137770 35 H 6.411161 4.871918 5.726657 4.901798 6.528288 36 H 6.153643 5.781692 4.315390 6.398603 6.582582 37 H 7.009775 4.634399 5.932515 5.354961 7.593358 38 H 3.677003 5.670885 5.123913 5.636900 3.138652 39 H 4.687381 7.285903 3.372849 7.435454 4.275810 40 H 5.059317 8.515703 2.162760 9.990768 6.337127 41 H 5.779080 9.440015 2.145572 9.850989 5.538655 42 H 1.081144 6.945249 5.176469 8.215637 3.150730 43 H 7.614834 1.080596 9.826471 2.948715 8.470996 44 H 3.136871 8.480010 6.223235 8.510781 1.081498 45 H 8.942310 2.727342 11.341544 2.165877 9.362240 46 H 7.480021 4.044899 8.891483 2.147419 7.156128 47 H 10.703452 5.067722 13.198249 3.408812 10.743166 48 H 9.535140 5.902241 11.182582 3.410022 8.901980 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707884 5.028386 6.822347 6.262884 7.067364 34 H 7.065994 6.564349 8.294462 7.870240 8.655803 35 H 6.256900 4.668123 7.194360 5.858238 7.028486 36 H 7.707911 6.349578 8.765017 7.592234 8.719498 37 H 6.543178 5.512402 7.634152 6.767507 7.736747 38 H 6.934115 5.335526 7.797958 6.411030 7.574430 39 H 8.812252 7.056646 9.703347 8.133890 9.406235 40 H 11.149388 10.264017 12.389974 11.596275 12.600467 41 H 11.223363 9.518541 12.161468 10.600373 11.882896 42 H 9.150919 8.588479 10.278323 9.779210 10.570147 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581251 8.231484 10.303961 9.056205 10.066763 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387527 3.251304 0.000000 34 H 10.019311 2.606009 1.778809 0.000000 35 H 8.269332 3.059451 4.267543 4.749930 0.000000 36 H 9.998145 2.496626 4.717016 4.526610 1.776005 37 H 9.044152 2.473664 4.855106 4.877537 1.774104 38 H 8.744768 4.034321 2.601601 3.461029 3.493570 39 H 10.556970 4.320252 4.530259 4.581015 3.546728 40 H 13.959466 4.494256 6.149639 4.650775 6.436851 41 H 13.029538 5.807208 6.601971 6.115736 5.556071 42 H 11.845520 4.914974 3.579816 2.546501 6.846850 43 H 6.634569 5.142897 4.666855 5.398413 5.927476 44 H 11.051141 6.969049 4.766480 5.190001 7.122778 45 H 4.580783 6.844822 5.863085 7.048822 6.739134 46 H 4.596370 5.574222 4.595115 6.094990 3.779655 47 H 2.676302 8.956379 7.684056 9.112652 8.223846 48 H 2.676193 8.049178 6.786356 8.418550 6.057677 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173004 4.713257 2.411309 0.000000 40 H 4.929331 6.131449 6.056196 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300650 42 H 6.420074 7.187049 4.508346 5.357641 4.703169 43 H 6.815524 5.592644 6.667325 8.347179 9.355422 44 H 7.266688 8.339096 3.662642 4.659942 7.155291 45 H 8.033967 6.786185 7.429837 9.305689 11.177187 46 H 5.498458 4.863132 4.476432 6.057145 9.519939 47 H 9.759738 8.564857 8.809362 10.753031 13.285375 48 H 7.824512 7.156691 6.530140 8.121835 11.946801 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485542 7.610391 0.000000 44 H 5.806052 4.167960 9.290769 0.000000 45 H 11.653408 9.142783 2.248904 10.002591 0.000000 46 H 8.511210 8.086944 4.799166 7.547092 4.298551 47 H 13.206586 11.058668 4.699850 11.195250 2.451375 48 H 10.553527 10.223915 6.348143 9.081463 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791659928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000369 -0.000003182 -0.000002048 2 9 0.000000293 -0.000002300 -0.000000783 3 9 -0.000000173 0.000001456 -0.000000251 4 8 -0.000000208 0.000001502 0.000000606 5 7 0.000000069 -0.000000941 0.000002790 6 7 0.000000115 -0.000000260 -0.000001273 7 7 -0.000000252 0.000000339 0.000003892 8 7 -0.000000147 -0.000000969 0.000005250 9 7 -0.000000277 0.000002382 0.000000014 10 6 -0.000000025 0.000000095 0.000000112 11 6 0.000000091 -0.000000369 -0.000001680 12 6 0.000000082 -0.000001298 0.000001332 13 6 -0.000000066 0.000000427 -0.000000051 14 6 -0.000000027 0.000001105 -0.000002868 15 6 0.000000254 -0.000001040 -0.000001704 16 6 0.000000147 -0.000000745 -0.000000448 17 6 -0.000000226 0.000002004 0.000000361 18 6 0.000000168 -0.000001188 -0.000001587 19 6 0.000000055 -0.000000460 -0.000000513 20 6 -0.000000264 0.000002381 0.000000246 21 6 0.000000172 -0.000002021 0.000003881 22 6 0.000000432 -0.000002808 -0.000001884 23 6 -0.000000137 0.000001133 -0.000000184 24 6 0.000000078 -0.000000468 -0.000001133 25 6 -0.000000072 0.000000159 0.000005045 26 6 0.000000119 -0.000001390 -0.000001276 27 6 -0.000000148 0.000001178 -0.000000660 28 6 0.000000100 -0.000000675 -0.000000851 29 6 -0.000000316 0.000001933 -0.000000479 30 6 -0.000000112 0.000001019 -0.000000531 31 6 -0.000000089 0.000001814 -0.000000287 32 1 0.000000224 -0.000001348 -0.000002137 33 1 0.000000105 -0.000001508 0.000001434 34 1 0.000000273 -0.000002497 0.000000862 35 1 -0.000000165 0.000002070 -0.000002435 36 1 -0.000000085 0.000001587 -0.000002918 37 1 0.000000054 0.000000722 -0.000004104 38 1 -0.000000224 0.000001533 0.000001794 39 1 -0.000000375 0.000002954 0.000000646 40 1 0.000000190 -0.000001422 -0.000000850 41 1 -0.000000440 0.000003600 0.000000509 42 1 0.000000213 -0.000003018 0.000003457 43 1 0.000000522 -0.000003834 -0.000001976 44 1 -0.000000359 0.000001226 0.000006063 45 1 0.000000376 -0.000002679 -0.000001574 46 1 -0.000000173 0.000001924 -0.000000640 47 1 0.000000218 -0.000001378 -0.000001035 48 1 -0.000000361 0.000003255 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001643 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 0.000000024 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 22 23 24 25 26 27 28 102 DE= -9.09D-11 DEPred=-6.41D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00228 0.00332 0.00375 0.00482 Eigenvalues --- 0.00531 0.00989 0.01210 0.01445 0.01497 Eigenvalues --- 0.01797 0.01840 0.01991 0.02044 0.02062 Eigenvalues --- 0.02128 0.02147 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02202 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02337 0.02478 Eigenvalues --- 0.02507 0.02862 0.02964 0.03900 0.04758 Eigenvalues --- 0.04780 0.04910 0.05177 0.05564 0.05611 Eigenvalues --- 0.05673 0.05878 0.05969 0.06350 0.06820 Eigenvalues --- 0.07005 0.08086 0.08920 0.09260 0.12305 Eigenvalues --- 0.13274 0.13854 0.15054 0.15736 0.15931 Eigenvalues --- 0.15995 0.16005 0.16006 0.16009 0.16014 Eigenvalues --- 0.16056 0.16082 0.16259 0.16340 0.17190 Eigenvalues --- 0.17836 0.18803 0.19899 0.20526 0.21877 Eigenvalues --- 0.22513 0.22704 0.23046 0.23703 0.23865 Eigenvalues --- 0.24008 0.24290 0.24820 0.24966 0.24994 Eigenvalues --- 0.25064 0.25861 0.25928 0.26476 0.26950 Eigenvalues --- 0.27711 0.28536 0.29091 0.30053 0.30689 Eigenvalues --- 0.31688 0.32696 0.33519 0.34421 0.34450 Eigenvalues --- 0.34508 0.34536 0.34684 0.34827 0.35121 Eigenvalues --- 0.35363 0.35403 0.35471 0.35488 0.35511 Eigenvalues --- 0.35594 0.35742 0.35834 0.35931 0.36288 Eigenvalues --- 0.37543 0.41177 0.41912 0.42039 0.42423 Eigenvalues --- 0.42759 0.43331 0.44229 0.45433 0.45721 Eigenvalues --- 0.46390 0.46774 0.47323 0.47533 0.47686 Eigenvalues --- 0.47856 0.48716 0.49775 0.50980 0.51900 Eigenvalues --- 0.52995 0.54109 0.55338 0.56570 0.60822 Eigenvalues --- 0.61815 0.65102 1.25667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.47851022D-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: 1.04536 -0.04536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.632183D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712708 2.562050 2 9 0 -3.569346 -1.145731 1.730530 3 9 0 -7.009916 -1.112720 -1.440183 4 8 0 -0.873818 0.292709 -1.257324 5 7 0 -2.132568 2.040583 0.733046 6 7 0 1.550756 -1.017042 0.228914 7 7 0 -1.825382 2.744020 -0.379275 8 7 0 -3.487107 3.761012 0.754757 9 7 0 8.663344 0.924504 -1.671498 10 6 0 -1.561683 -0.208898 -0.138294 11 6 0 -0.886401 -1.561300 0.255627 12 6 0 -1.439527 0.801497 1.027124 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805041 -2.512123 -0.941767 15 6 0 0.478819 -1.382247 0.865491 16 6 0 -3.969024 -0.908914 0.460805 17 6 0 -3.519362 -0.240487 -1.770141 18 6 0 2.652609 -0.967568 1.054370 19 6 0 -5.304027 -1.136688 0.169125 20 6 0 -4.850817 -0.454907 -2.114223 21 6 0 -3.124142 2.658659 1.393099 22 6 0 2.404560 -1.314489 2.360296 23 6 0 -5.722120 -0.899993 -1.132129 24 6 0 3.949589 -0.565399 0.490614 25 6 0 -2.667996 3.763310 -0.322827 26 6 0 5.112968 -0.515737 1.274691 27 6 0 4.036603 -0.219830 -0.866621 28 6 0 6.325366 -0.133835 0.724847 29 6 0 5.244041 0.163670 -1.428420 30 6 0 6.398425 0.209037 -0.633950 31 6 0 7.646715 0.603359 -1.205789 32 1 0 -1.526321 -2.011772 1.020282 33 1 0 -0.381751 1.026957 1.184784 34 1 0 -1.860927 0.400198 1.948574 35 1 0 -0.152373 -2.098479 -1.711931 36 1 0 -1.796666 -2.676611 -1.370961 37 1 0 -0.403197 -3.478125 -0.625141 38 1 0 -1.073609 1.247790 -1.313395 39 1 0 -2.815781 0.099205 -2.521700 40 1 0 -5.988853 -1.485982 0.932576 41 1 0 -5.210551 -0.283204 -3.122442 42 1 0 -3.537387 2.281060 2.318043 43 1 0 3.087668 -1.359719 3.196361 44 1 0 -2.682505 4.530219 -1.085243 45 1 0 5.078421 -0.778073 2.326787 46 1 0 3.139450 -0.256443 -1.473981 47 1 0 7.217680 -0.099569 1.340662 48 1 0 5.299249 0.428769 -2.478947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610006 4.273436 6.297648 0.000000 5 N 5.074683 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337308 8.722393 3.130959 4.813533 7 N 5.929251 4.756349 6.548233 2.772250 1.351461 8 N 7.155194 5.003501 6.401656 4.786113 2.189777 9 N 9.352502 12.864616 15.806797 9.567035 11.116617 10 C 3.860804 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671433 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372146 4.139073 2.420148 2.919260 14 C 3.916599 4.080389 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229542 1.352045 3.591979 3.738472 3.485143 17 C 6.259289 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261122 9.980393 4.400899 5.661285 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958081 3.845185 6.111466 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139847 5.872818 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642549 11.141736 5.201623 6.621371 25 C 7.071403 5.396980 6.623927 4.017142 2.090296 26 C 4.702047 8.717067 12.437493 6.550289 7.702334 27 C 4.977346 8.090299 11.097378 4.952532 6.762180 28 C 6.077175 9.997032 13.545305 7.479250 8.732972 29 C 6.294782 9.453532 12.320258 6.121610 7.912591 30 C 6.766916 10.333567 13.497431 7.299391 8.831822 31 C 8.191442 11.725242 14.758614 8.526349 10.072689 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269207 3.896046 7.443200 2.597141 2.072888 34 H 3.415759 2.314333 6.347021 3.356147 2.059651 35 H 4.385587 4.943072 6.933358 2.538687 5.199127 36 H 4.784632 3.886545 5.443208 3.111498 5.176060 37 H 3.822178 4.584075 7.064571 3.852314 5.940668 38 H 5.207300 4.606857 6.389665 0.977365 2.436768 39 H 6.469594 4.494351 4.497689 2.325363 3.850857 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865783 3.476937 6.140070 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185402 6.699317 44 H 8.004485 6.397771 7.120058 4.610581 3.131596 45 H 4.432603 8.676091 12.666093 7.030047 7.904631 46 H 4.910276 7.487834 10.185479 4.056455 6.159665 47 H 6.775010 10.844647 14.532172 8.507393 9.611274 48 H 7.118727 9.942370 12.448725 6.294254 8.255105 6 7 8 9 10 6 N 0.000000 7 N 5.090558 0.000000 8 N 6.963215 2.254247 0.000000 9 N 7.613808 10.723518 12.710859 0.000000 10 C 3.236543 2.974447 4.501664 10.401273 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589709 2.429041 3.609086 10.457805 1.547261 13 C 4.676625 3.424646 4.417044 11.843406 1.535092 14 C 3.025812 5.383728 7.030213 10.099169 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525707 4.317970 4.703919 12.941594 2.577641 17 C 5.505030 3.702886 4.731611 12.238679 2.548810 18 C 1.377645 5.990294 7.755343 6.865801 4.445029 19 C 6.856088 5.240383 5.256579 14.238113 3.867873 20 C 6.840060 4.732488 5.278705 13.591590 3.844895 21 C 6.059767 2.198949 1.324540 12.302190 3.606844 22 C 2.315221 6.470638 7.940416 7.774370 4.816261 23 C 7.400058 5.387967 5.502780 14.510729 4.332961 24 C 2.454968 6.712619 8.607674 5.395741 5.558483 25 C 6.399535 1.323683 1.353564 11.759123 4.127519 26 C 3.746239 7.842341 9.618846 4.833166 6.829469 27 C 2.831109 6.586712 8.664997 4.833638 5.645475 28 C 4.880871 8.714116 10.557241 3.511223 7.934493 29 C 4.216775 7.598398 9.692269 3.511351 6.936938 30 C 5.074219 8.609413 10.595696 2.591960 7.986468 31 C 6.468754 9.746085 11.737823 1.163423 9.305584 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970893 2.734713 4.159713 9.485915 2.161044 34 H 4.074970 3.303581 3.919787 11.141817 2.194439 35 H 2.799470 5.293839 7.179041 9.319707 2.834256 36 H 4.064358 5.510672 6.987078 11.066624 2.768446 37 H 3.256420 6.387343 7.988724 10.133122 3.502421 38 H 3.794136 1.917406 4.051976 9.748897 1.934172 39 H 5.280012 3.544844 4.959302 11.540115 2.710778 40 H 7.586880 6.078516 5.815608 15.075759 4.730490 41 H 7.581911 5.305509 5.861622 14.001741 4.714329 42 H 6.413356 3.228129 2.153288 12.907924 4.017074 43 H 3.359356 7.332388 8.683950 7.746089 5.836161 44 H 7.100676 2.103225 2.150503 11.919444 4.961067 45 H 4.111277 8.209166 9.820531 5.633535 7.105741 46 H 2.449961 5.903450 8.063403 5.652172 4.887430 47 H 5.847372 9.634373 11.394728 3.494536 8.903734 48 H 4.845006 7.780063 9.937844 3.494976 7.277202 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585590 7.055358 5.333662 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174474 6.688167 8.337494 6.627297 4.732190 27 C 5.224458 5.883653 7.089658 5.357403 4.124228 28 C 7.366642 7.826862 9.445985 7.699127 5.980002 29 C 6.587401 7.148887 8.359983 6.632351 5.509921 30 C 7.549446 8.033907 9.461555 7.706450 6.310487 31 C 8.923876 9.358683 10.762287 9.011554 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831384 8.593200 6.950215 4.863820 46 H 4.571835 5.323701 6.261013 4.574970 3.717462 47 H 8.306027 8.709618 10.421888 8.682968 6.876285 48 H 7.049862 7.605430 8.620323 6.947958 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308983 6.828991 4.544740 4.997700 22 C 6.662968 7.301154 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810365 1.470278 9.276806 9.178482 25 C 4.912884 4.341651 7.251670 5.585754 5.076137 26 C 9.126860 9.157723 2.511187 10.493886 10.524517 27 C 8.144137 7.609822 2.482894 9.442498 8.977640 28 C 10.326903 10.156525 3.780587 11.685774 11.535618 29 C 9.465737 8.779370 3.762907 10.747317 10.137017 30 C 10.484861 9.992772 4.273870 11.806917 11.365627 31 C 11.831733 11.212129 5.702388 13.139249 12.575114 32 H 2.737902 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633522 5.471903 5.749080 34 H 2.893321 4.121859 4.800249 4.169340 5.116343 35 H 4.550019 3.846054 4.098695 5.568029 4.993851 36 H 3.346530 3.010270 5.347813 4.128536 3.849187 37 H 4.527168 4.637220 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803308 7.103978 4.406798 5.371740 43 H 7.581781 8.340963 2.220628 8.923814 9.593776 44 H 5.799100 4.891733 7.954058 6.368646 5.532799 45 H 9.238791 9.539166 2.745818 10.610341 10.881947 46 H 7.395913 6.665414 2.671193 8.646788 8.018334 47 H 11.250401 11.179491 4.655669 12.619083 12.558309 48 H 9.814909 8.872329 4.630205 11.040490 10.194987 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826028 2.538496 9.812604 0.000000 25 C 2.091106 7.662507 5.632853 7.949329 0.000000 26 C 8.828409 3.025230 11.105834 1.403814 9.022511 27 C 8.041661 3.778206 9.785999 1.403238 7.817465 28 C 9.876122 4.409235 12.213814 2.425990 9.857277 29 C 9.176733 4.960038 11.021608 2.426899 8.762423 30 C 10.039366 5.218965 12.181368 2.803782 9.743184 31 C 11.268977 6.623842 13.453298 4.232318 10.823963 32 H 4.950248 4.211136 4.844961 5.688421 6.038123 33 H 3.197898 3.824622 6.131945 4.666688 3.871360 34 H 2.646679 4.615631 5.107841 6.067958 4.137770 35 H 6.411161 4.871918 5.726658 4.901799 6.528287 36 H 6.153643 5.781692 4.315391 6.398603 6.582581 37 H 7.009775 4.634399 5.932515 5.354962 7.593358 38 H 3.677003 5.670885 5.123913 5.636898 3.138651 39 H 4.687381 7.285903 3.372849 7.435453 4.275809 40 H 5.059318 8.515702 2.162760 9.990767 6.337128 41 H 5.779080 9.440015 2.145572 9.850988 5.538656 42 H 1.081144 6.945250 5.176470 8.215633 3.150730 43 H 7.614835 1.080596 9.826471 2.948715 8.470997 44 H 3.136871 8.480011 6.223235 8.510777 1.081498 45 H 8.942312 2.727342 11.341544 2.165877 9.362242 46 H 7.480011 4.044899 8.891481 2.147419 7.156116 47 H 10.703451 5.067722 13.198249 3.408812 10.743166 48 H 9.535129 5.902241 11.182580 3.410022 8.901967 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707883 5.028379 6.822346 6.262878 7.067360 34 H 7.065993 6.564344 8.294461 7.870235 8.655799 35 H 6.256900 4.668126 7.194360 5.858240 7.028487 36 H 7.707911 6.349580 8.765017 7.592236 8.719499 37 H 6.543178 5.512406 7.634153 6.767512 7.736750 38 H 6.934115 5.335521 7.797957 6.411025 7.574427 39 H 8.812253 7.056645 9.703347 8.133888 9.406235 40 H 11.149388 10.264016 12.389973 11.596273 12.600466 41 H 11.223364 9.518540 12.161469 10.600372 11.882896 42 H 9.150918 8.588472 10.278321 9.779202 10.570142 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581250 8.231474 10.303958 9.056194 10.066755 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387523 3.251304 0.000000 34 H 10.019308 2.606010 1.778809 0.000000 35 H 8.269334 3.059451 4.267543 4.749930 0.000000 36 H 9.998146 2.496626 4.717015 4.526610 1.776005 37 H 9.044155 2.473664 4.855106 4.877537 1.774104 38 H 8.744765 4.034321 2.601601 3.461029 3.493569 39 H 10.556970 4.320252 4.530259 4.581015 3.546729 40 H 13.959465 4.494256 6.149639 4.650774 6.436852 41 H 13.029537 5.807208 6.601971 6.115736 5.556071 42 H 11.845514 4.914975 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666856 5.398414 5.927475 44 H 11.051133 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863087 7.048823 6.739133 46 H 4.596370 5.574222 4.595107 6.094984 3.779659 47 H 2.676302 8.956378 7.684056 9.112651 8.223846 48 H 2.676193 8.049178 6.786348 8.418544 6.057680 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929331 6.131449 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420075 7.187050 4.508347 5.357641 4.703170 43 H 6.815524 5.592643 6.667326 8.347179 9.355421 44 H 7.266687 8.339095 3.662641 4.659942 7.155292 45 H 8.033966 6.786183 7.429839 9.305690 11.177187 46 H 5.498461 4.863138 4.476424 6.057143 9.519937 47 H 9.759738 8.564857 8.809362 10.753032 13.285374 48 H 7.824515 7.156697 6.530132 8.121832 11.946799 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485543 7.610392 0.000000 44 H 5.806052 4.167960 9.290770 0.000000 45 H 11.653409 9.142785 2.248904 10.002594 0.000000 46 H 8.511208 8.086935 4.799166 7.547080 4.298550 47 H 13.206587 11.058667 4.699850 11.195249 2.451375 48 H 10.553525 10.223905 6.348142 9.081448 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792462403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1638 1441. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000382 -0.000003167 -0.000002037 2 9 0.000000292 -0.000002306 -0.000000779 3 9 -0.000000148 0.000001456 -0.000000244 4 8 -0.000000209 0.000001506 0.000000608 5 7 0.000000181 -0.000000943 0.000002650 6 7 0.000000152 -0.000000254 -0.000001246 7 7 -0.000000324 0.000000342 0.000003972 8 7 -0.000000179 -0.000000890 0.000005195 9 7 -0.000000278 0.000002389 0.000000014 10 6 -0.000000005 0.000000113 0.000000090 11 6 0.000000080 -0.000000390 -0.000001677 12 6 0.000000064 -0.000001266 0.000001328 13 6 -0.000000042 0.000000438 -0.000000057 14 6 -0.000000032 0.000001088 -0.000002866 15 6 0.000000229 -0.000001046 -0.000001728 16 6 0.000000119 -0.000000757 -0.000000409 17 6 -0.000000252 0.000002007 0.000000327 18 6 0.000000138 -0.000001192 -0.000001590 19 6 0.000000056 -0.000000460 -0.000000515 20 6 -0.000000272 0.000002373 0.000000266 21 6 0.000000160 -0.000002051 0.000003909 22 6 0.000000463 -0.000002800 -0.000001885 23 6 -0.000000136 0.000001140 -0.000000218 24 6 0.000000103 -0.000000474 -0.000001107 25 6 -0.000000035 0.000000124 0.000005055 26 6 0.000000097 -0.000001384 -0.000001309 27 6 -0.000000145 0.000001172 -0.000000620 28 6 0.000000092 -0.000000694 -0.000000821 29 6 -0.000000329 0.000001938 -0.000000506 30 6 -0.000000115 0.000001007 -0.000000523 31 6 -0.000000074 0.000001811 -0.000000291 32 1 0.000000223 -0.000001349 -0.000002135 33 1 0.000000117 -0.000001517 0.000001435 34 1 0.000000265 -0.000002516 0.000000879 35 1 -0.000000156 0.000002080 -0.000002442 36 1 -0.000000089 0.000001587 -0.000002920 37 1 0.000000053 0.000000727 -0.000004101 38 1 -0.000000237 0.000001522 0.000001811 39 1 -0.000000370 0.000002959 0.000000648 40 1 0.000000190 -0.000001422 -0.000000852 41 1 -0.000000436 0.000003599 0.000000520 42 1 0.000000195 -0.000003025 0.000003483 43 1 0.000000508 -0.000003834 -0.000001986 44 1 -0.000000367 0.000001220 0.000006086 45 1 0.000000378 -0.000002668 -0.000001577 46 1 -0.000000176 0.000001922 -0.000000654 47 1 0.000000219 -0.000001365 -0.000001048 48 1 -0.000000348 0.000003249 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001643 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 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 22 23 24 25 26 27 28 103 Trust test= 0.00D+00 RLast= 8.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00042 0.00226 0.00330 0.00348 0.00472 Eigenvalues --- 0.00540 0.00987 0.01219 0.01446 0.01494 Eigenvalues --- 0.01796 0.01836 0.01992 0.02045 0.02062 Eigenvalues --- 0.02128 0.02147 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02280 0.02340 0.02474 Eigenvalues --- 0.02506 0.02862 0.02955 0.03899 0.04775 Eigenvalues --- 0.04827 0.04934 0.05182 0.05561 0.05616 Eigenvalues --- 0.05671 0.05874 0.05969 0.06357 0.06825 Eigenvalues --- 0.07040 0.08090 0.08919 0.09261 0.12277 Eigenvalues --- 0.13286 0.14027 0.14970 0.15732 0.15929 Eigenvalues --- 0.15996 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16057 0.16083 0.16257 0.16340 0.17191 Eigenvalues --- 0.17811 0.18730 0.20005 0.20511 0.21876 Eigenvalues --- 0.22517 0.22711 0.23023 0.23699 0.23883 Eigenvalues --- 0.24013 0.24290 0.24821 0.24961 0.24988 Eigenvalues --- 0.25067 0.25856 0.25938 0.26464 0.26949 Eigenvalues --- 0.27721 0.28537 0.29026 0.29944 0.30691 Eigenvalues --- 0.31694 0.32657 0.33561 0.34397 0.34445 Eigenvalues --- 0.34505 0.34541 0.34694 0.34831 0.35131 Eigenvalues --- 0.35365 0.35403 0.35470 0.35489 0.35512 Eigenvalues --- 0.35595 0.35733 0.35849 0.35933 0.36311 Eigenvalues --- 0.37525 0.41199 0.41947 0.42048 0.42416 Eigenvalues --- 0.42758 0.43322 0.44267 0.45439 0.45727 Eigenvalues --- 0.46370 0.46774 0.47277 0.47532 0.47687 Eigenvalues --- 0.47860 0.48763 0.49725 0.50869 0.51995 Eigenvalues --- 0.52978 0.54159 0.55326 0.56507 0.60829 Eigenvalues --- 0.61720 0.65184 1.25666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.01224073D-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= 4.16703790D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004302 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12096 0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14079 0.00000 0.00000 0.00001 0.00001 3.14079 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 -0.00000 -0.00000 -0.98100 D11 1.10625 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0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00000 -0.00000 1.24619 D32 -2.98929 -0.00000 0.00000 -0.00000 -0.00000 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00000 -0.00000 -2.99516 D34 -0.82389 -0.00000 0.00000 -0.00000 -0.00000 -0.82389 D35 1.22381 -0.00000 0.00000 -0.00000 -0.00000 1.22381 D36 1.17114 -0.00000 0.00000 -0.00000 -0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00000 -0.00000 -2.94079 D38 -0.89308 -0.00000 0.00000 -0.00000 -0.00000 -0.89308 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05317 -0.00000 0.00000 -0.00000 -0.00000 -3.05317 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04684 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98961 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07263 0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92645 -0.00000 0.00000 -0.00002 -0.00002 1.92643 D64 -1.24650 -0.00000 0.00000 -0.00002 -0.00002 -1.24652 D65 -2.17326 -0.00000 0.00000 -0.00002 -0.00002 -2.17328 D66 0.93698 -0.00000 0.00000 -0.00002 -0.00002 0.93696 D67 -0.11123 -0.00000 0.00000 -0.00002 -0.00002 -0.11125 D68 2.99901 -0.00000 0.00000 -0.00002 -0.00002 2.99899 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 -0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D86 3.13828 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D88 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12384 -0.00000 0.00000 -0.00005 -0.00005 -3.12389 D90 0.01803 -0.00000 0.00000 -0.00005 -0.00005 0.01798 D91 0.01634 -0.00000 0.00000 -0.00005 -0.00005 0.01629 D92 -3.12497 -0.00000 0.00000 -0.00006 -0.00006 -3.12502 D93 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D102 0.00152 -0.00000 0.00000 -0.00001 -0.00001 0.00151 D103 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D105 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.548571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712681 2.562047 2 9 0 -3.569348 -1.145755 1.730518 3 9 0 -7.009909 -1.112728 -1.440204 4 8 0 -0.873820 0.292734 -1.257311 5 7 0 -2.132588 2.040581 0.733071 6 7 0 1.550761 -1.017036 0.228907 7 7 0 -1.825400 2.744032 -0.379241 8 7 0 -3.487138 3.761001 0.754794 9 7 0 8.663367 0.924442 -1.671512 10 6 0 -1.561686 -0.208888 -0.138288 11 6 0 -0.886397 -1.561290 0.255621 12 6 0 -1.439540 0.801496 1.027139 13 6 0 -3.038334 -0.457146 -0.476497 14 6 0 -0.805033 -2.512102 -0.941781 15 6 0 0.478823 -1.382234 0.865485 16 6 0 -3.969024 -0.908926 0.460795 17 6 0 -3.519360 -0.240470 -1.770142 18 6 0 2.652612 -0.967555 1.054364 19 6 0 -5.304025 -1.136704 0.169108 20 6 0 -4.850813 -0.454894 -2.114230 21 6 0 -3.124169 2.658644 1.393126 22 6 0 2.404561 -1.314464 2.360293 23 6 0 -5.722115 -0.899997 -1.132144 24 6 0 3.949595 -0.565397 0.490607 25 6 0 -2.668021 3.763316 -0.322786 26 6 0 5.112960 -0.515672 1.274701 27 6 0 4.036627 -0.219904 -0.866646 28 6 0 6.325362 -0.133787 0.724856 29 6 0 5.244069 0.163579 -1.428447 30 6 0 6.398440 0.209007 -0.633961 31 6 0 7.646734 0.603312 -1.205801 32 1 0 -1.526314 -2.011771 1.020273 33 1 0 -0.381767 1.026962 1.184805 34 1 0 -1.860941 0.400186 1.948584 35 1 0 -0.152369 -2.098449 -1.711942 36 1 0 -1.796658 -2.676593 -1.370975 37 1 0 -0.403183 -3.478105 -0.625163 38 1 0 -1.073615 1.247815 -1.313373 39 1 0 -2.815779 0.099236 -2.521695 40 1 0 -5.988851 -1.486012 0.932553 41 1 0 -5.210545 -0.283181 -3.122448 42 1 0 -3.537416 2.281032 2.318063 43 1 0 3.087668 -1.359692 3.196359 44 1 0 -2.682531 4.530233 -1.085193 45 1 0 5.078397 -0.777943 2.326813 46 1 0 3.139486 -0.256564 -1.474019 47 1 0 7.217665 -0.099471 1.340684 48 1 0 5.299292 0.428618 -2.478989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436861 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.609994 4.273436 6.297648 0.000000 5 N 5.074663 3.634821 6.201189 2.932762 0.000000 6 N 2.562363 5.337314 8.722394 3.130963 4.813550 7 N 5.929230 4.756352 6.548234 2.772251 1.351460 8 N 7.155174 5.003504 6.401653 4.786113 2.189777 9 N 9.352502 12.864636 15.806807 9.567055 11.116673 10 C 3.860794 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089695 6.369806 2.393016 3.841149 12 C 3.671415 2.970288 6.386004 2.407819 1.449870 13 C 5.017443 2.372146 4.139073 2.420148 2.919259 14 C 3.916608 4.080383 6.380217 2.823366 5.029360 15 C 1.749877 4.146311 7.840277 3.023479 4.307280 16 C 5.229540 1.352045 3.591979 3.738472 3.485144 17 C 6.259284 3.616166 3.612980 2.747032 3.659564 18 C 2.537943 6.261128 9.980394 4.400897 5.661294 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405377 4.111147 2.355579 4.136391 4.660823 21 C 5.958062 3.845188 6.111462 4.205523 1.341979 22 C 1.711924 6.009382 10.154641 5.139837 5.872810 23 C 7.497995 3.590214 1.341107 4.994421 5.001073 24 C 3.979019 7.642559 11.141738 5.201628 6.621394 25 C 7.071381 5.396983 6.623927 4.017143 2.090296 26 C 4.702046 8.717067 12.437489 6.550278 7.702322 27 C 4.977347 8.090323 11.097390 4.952566 6.762256 28 C 6.077174 9.997036 13.545304 7.479246 8.732976 29 C 6.294783 9.453557 12.320271 6.121645 7.912671 30 C 6.766916 10.333583 13.497438 7.299406 8.831867 31 C 8.191442 11.725260 14.758622 8.526368 10.072741 32 H 2.767061 2.329897 6.077174 3.305130 4.107507 33 H 3.269184 3.896047 7.443199 2.597141 2.072888 34 H 3.415743 2.314334 6.347020 3.356146 2.059650 35 H 4.385595 4.943066 6.933350 2.538688 5.199128 36 H 4.784639 3.886535 5.443203 3.111503 5.176059 37 H 3.822194 4.584069 7.064569 3.852315 5.940668 38 H 5.207284 4.606858 6.389666 0.977364 2.436767 39 H 6.469588 4.494351 4.497689 2.325363 3.850854 40 H 6.938580 2.570315 2.609957 5.841488 5.229476 41 H 8.361059 5.195079 2.599193 4.755797 5.453322 42 H 5.865766 3.476938 6.140064 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185392 6.699307 44 H 8.004463 6.397775 7.120059 4.610582 3.131595 45 H 4.432600 8.676080 12.666083 7.030020 7.904581 46 H 4.910279 7.487868 10.185498 4.056514 6.159779 47 H 6.775008 10.844645 14.532167 8.507381 9.611256 48 H 7.118728 9.942403 12.448745 6.294305 8.255216 6 7 8 9 10 6 N 0.000000 7 N 5.090574 0.000000 8 N 6.963233 2.254247 0.000000 9 N 7.613809 10.723577 12.710932 0.000000 10 C 3.236551 2.974448 4.501664 10.401294 0.000000 11 C 2.497332 4.452030 5.944729 10.054387 1.562105 12 C 3.589726 2.429041 3.609085 10.457847 1.547261 13 C 4.676630 3.424647 4.417043 11.843423 1.535092 14 C 3.025805 5.383730 7.030212 10.099155 2.554001 15 C 1.299097 4.887214 6.495688 8.873775 2.558902 16 C 5.525712 4.317972 4.703920 12.941611 2.577641 17 C 5.505032 3.702885 4.731607 12.238692 2.548810 18 C 1.377645 5.990301 7.755354 6.865802 4.445032 19 C 6.856091 5.240385 5.256579 14.238127 3.867873 20 C 6.840062 4.732487 5.278700 13.591601 3.844895 21 C 6.059785 2.198949 1.324540 12.302255 3.606844 22 C 2.315221 6.470627 7.940409 7.774369 4.816256 23 C 7.400060 5.387968 5.502777 14.510741 4.332961 24 C 2.454968 6.712640 8.607701 5.395742 5.558492 25 C 6.399550 1.323683 1.353564 11.759193 4.127520 26 C 3.746240 7.842324 9.618832 4.833166 6.829462 27 C 2.831111 6.586794 8.665086 4.833638 5.645506 28 C 4.880872 8.714115 10.557245 3.511224 7.934493 29 C 4.216776 7.598485 9.692366 3.511352 6.936970 30 C 5.074220 8.609459 10.595751 2.591960 7.986484 31 C 6.468756 9.746139 11.737889 1.163423 9.305604 32 H 3.329287 4.966464 6.102476 10.940597 2.143340 33 H 2.970914 2.734712 4.159713 9.485964 2.161044 34 H 4.074987 3.303581 3.919787 11.141858 2.194439 35 H 2.799464 5.293841 7.179041 9.319695 2.834255 36 H 4.064353 5.510675 6.987076 11.066612 2.768446 37 H 3.256408 6.387344 7.988724 10.133094 3.502421 38 H 3.794144 1.917407 4.051976 9.748931 1.934172 39 H 5.280014 3.544842 4.959297 11.540128 2.710778 40 H 7.586884 6.078519 5.815609 15.075773 4.730490 41 H 7.581911 5.305507 5.861616 14.001750 4.714329 42 H 6.413374 3.228129 2.153288 12.907988 4.017073 43 H 3.359356 7.332374 8.683940 7.746087 5.836156 44 H 7.100691 2.103225 2.150503 11.919518 4.961068 45 H 4.111277 8.209109 9.820471 5.633536 7.105720 46 H 2.449963 5.903576 8.063533 5.652171 4.887480 47 H 5.847373 9.634349 11.394706 3.494536 8.903726 48 H 4.845007 7.780188 9.937982 3.494976 7.277246 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530068 0.000000 14 C 1.531155 3.906300 3.070337 0.000000 15 C 1.505929 2.911173 3.876480 2.488192 0.000000 16 C 3.157573 3.105573 1.395996 3.814215 4.491229 17 C 3.575021 3.638149 1.397087 3.635116 4.922969 18 C 3.676289 4.458250 5.915313 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833914 5.829799 20 C 4.749410 4.804529 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634694 6.129176 5.439545 22 C 3.914202 4.586033 6.197377 4.758101 2.438752 23 C 5.074187 5.089011 2.797976 5.178110 6.532588 24 C 4.943060 5.585610 7.055364 5.333655 3.585250 25 C 5.644481 3.479057 4.239464 6.575314 6.147463 26 C 6.174474 6.688159 8.337489 6.627304 4.732189 27 C 5.224459 5.883714 7.089682 5.357377 4.124229 28 C 7.366642 7.826866 9.445984 7.699129 5.980002 29 C 6.587403 7.148949 8.360007 6.632326 5.509922 30 C 7.549448 8.033942 9.461568 7.706439 6.310488 31 C 8.923878 9.358722 10.762302 9.011541 7.720854 32 H 1.094130 2.814614 2.635031 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150482 2.578140 34 H 2.768257 1.089811 2.828832 4.236812 3.134425 35 H 2.167635 4.191546 3.542457 1.090975 2.748545 36 H 2.172163 4.239763 2.695885 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787769 3.751619 39 H 3.767406 3.870585 2.131180 3.654903 4.951984 40 H 5.147712 5.092924 3.427759 5.606956 6.468854 41 H 5.634108 5.711049 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944144 6.408326 5.626693 43 H 4.947906 5.465516 7.199470 5.797014 3.498508 44 H 6.490804 4.462113 5.036969 7.289723 6.982591 45 H 6.362566 6.831346 8.593183 6.950235 4.863819 46 H 4.571837 5.323792 6.261050 4.574927 3.717464 47 H 8.306028 8.709607 10.421881 8.682978 6.876284 48 H 7.049864 7.605513 8.620358 6.947922 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648446 6.826399 0.000000 19 C 1.385349 2.783695 8.007519 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308978 6.829003 4.544739 4.997695 22 C 6.662968 7.301150 1.373800 8.015934 8.567419 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926124 7.810368 1.470278 9.276812 9.178484 25 C 4.912886 4.341649 7.251677 5.585756 5.076135 26 C 9.126858 9.157715 2.511186 10.493884 10.524510 27 C 8.144158 7.609841 2.482894 9.442516 8.977655 28 C 10.326905 10.156522 3.780587 11.685775 11.535615 29 C 9.465759 8.779391 3.762907 10.747335 10.137034 30 C 10.484874 9.992782 4.273870 11.806928 11.365635 31 C 11.831748 11.212141 5.702388 13.139262 12.575124 32 H 2.737904 3.859554 4.307549 3.970053 4.827139 33 H 4.140081 4.492504 3.633534 5.471903 5.749079 34 H 2.893321 4.121858 4.800261 4.169340 5.116342 35 H 4.550013 3.846051 4.098694 5.568022 4.993845 36 H 3.346521 3.010271 5.347811 4.128527 3.849187 37 H 4.527164 4.637221 4.296691 5.489196 5.580192 38 H 4.022760 2.899189 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657859 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716391 4.803303 7.103992 4.406794 5.371734 43 H 7.581782 8.340960 2.220628 8.923816 9.593774 44 H 5.799103 4.891732 7.954064 6.368649 5.532798 45 H 9.238778 9.539148 2.745817 10.610330 10.881932 46 H 7.395945 6.665446 2.671194 8.646814 8.018359 47 H 11.250397 11.179482 4.655669 12.619079 12.558301 48 H 9.814940 8.872360 4.630205 11.040516 10.195013 21 22 23 24 25 21 C 0.000000 22 C 6.876617 0.000000 23 C 5.078408 8.855042 0.000000 24 C 7.826054 2.538495 9.812607 0.000000 25 C 2.091106 7.662496 5.632853 7.949353 0.000000 26 C 8.828398 3.025228 11.105830 1.403814 9.022493 27 C 8.041742 3.778206 9.786014 1.403238 7.817553 28 C 9.876128 4.409233 12.213813 2.425990 9.857277 29 C 9.176821 4.960038 11.021624 2.426899 8.762520 30 C 10.039417 5.218964 12.181377 2.803782 9.743236 31 C 11.269036 6.623842 13.453308 4.232319 10.824025 32 H 4.950246 4.211137 4.844965 5.688420 6.038123 33 H 3.197898 3.824614 6.131945 4.666714 3.871359 34 H 2.646679 4.615630 5.107839 6.067980 4.137770 35 H 6.411160 4.871922 5.726651 4.901793 6.528288 36 H 6.153640 5.781695 4.315385 6.398598 6.582583 37 H 7.009774 4.634406 5.932513 5.354949 7.593358 38 H 3.677002 5.670874 5.123914 5.636908 3.138652 39 H 4.687376 7.285898 3.372849 7.435455 4.275806 40 H 5.059318 8.515705 2.162761 9.990774 6.337131 41 H 5.779074 9.440013 2.145572 9.850989 5.538652 42 H 1.081144 6.945248 5.176464 8.215661 3.150730 43 H 7.614827 1.080596 9.826471 2.948714 8.470983 44 H 3.136871 8.479998 6.223237 8.510799 1.081498 45 H 8.942260 2.727339 11.341532 2.165877 9.362180 46 H 7.480129 4.044900 8.891505 2.147420 7.156249 47 H 10.703433 5.067719 13.198243 3.408812 10.743139 48 H 9.535250 5.902241 11.182604 3.410022 8.902107 26 27 28 29 30 26 C 0.000000 27 C 2.414816 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141463 8.078547 7.521069 8.394645 33 H 5.707874 5.028453 6.822351 6.262951 7.067401 34 H 7.065990 6.564400 8.294468 7.870292 8.655834 35 H 6.256909 4.668099 7.194365 5.858215 7.028477 36 H 7.707918 6.349558 8.765020 7.592214 8.719490 37 H 6.543189 5.512359 7.634155 6.767465 7.736727 38 H 6.934099 5.335573 7.797953 6.411080 7.574452 39 H 8.812244 7.056664 9.703342 8.133909 9.406244 40 H 11.149387 10.264032 12.389976 11.596291 12.600477 41 H 11.223356 9.518553 12.161465 10.600386 11.882902 42 H 9.150911 8.588550 10.278329 9.779286 10.570192 43 H 2.916667 4.325235 4.253685 5.325341 5.300318 44 H 9.581229 8.231565 10.303956 9.056296 10.066809 45 H 1.084859 3.405124 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875124 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387569 3.251301 0.000000 34 H 10.019346 2.606008 1.778809 0.000000 35 H 8.269323 3.059451 4.267548 4.749931 0.000000 36 H 9.998136 2.496626 4.717017 4.526607 1.776005 37 H 9.044129 2.473665 4.855108 4.877537 1.774104 38 H 8.744796 4.034321 2.601601 3.461029 3.493571 39 H 10.556981 4.320256 4.530258 4.581013 3.546727 40 H 13.959478 4.494258 6.149639 4.650774 6.436844 41 H 13.029545 5.807213 6.601970 6.115734 5.556066 42 H 11.845573 4.914972 3.579817 2.546500 6.846849 43 H 6.634567 5.142897 4.666845 5.398411 5.927480 44 H 11.051199 6.969050 4.766479 5.190000 7.122778 45 H 4.580784 6.844822 5.863042 7.048792 6.739154 46 H 4.596370 5.574221 4.595215 6.095063 3.779611 47 H 2.676302 8.956379 7.684043 9.112644 8.223858 48 H 2.676193 8.049176 6.786445 8.418619 6.057643 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990875 4.822596 0.000000 39 H 3.173010 4.713260 2.411309 0.000000 40 H 4.929321 6.131443 6.056198 4.951083 0.000000 41 H 4.522245 6.289253 4.767692 2.498410 4.300651 42 H 6.420069 7.187048 4.508346 5.357636 4.703168 43 H 6.815527 5.592651 6.667313 8.347173 9.355425 44 H 7.266690 8.339097 3.662642 4.659939 7.155296 45 H 8.033984 6.786218 7.429799 9.305670 11.177178 46 H 5.498425 4.863063 4.476514 6.057177 9.519961 47 H 9.759747 8.564872 8.809343 10.753021 13.285373 48 H 7.824483 7.156631 6.530214 8.121865 11.946824 41 42 43 44 45 41 H 0.000000 42 H 6.242893 0.000000 43 H 10.485540 7.610389 0.000000 44 H 5.806050 4.167960 9.290754 0.000000 45 H 11.653393 9.142738 2.248899 10.002527 0.000000 46 H 8.511230 8.087045 4.799167 7.547218 4.298550 47 H 13.206578 11.058654 4.699847 11.195219 2.451375 48 H 10.553548 10.224019 6.348142 9.081598 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741635 0.0622686 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1784964875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 -0.000002 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1449 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000519 -0.000003091 -0.000002177 2 9 0.000000296 -0.000002286 -0.000000812 3 9 -0.000000164 0.000001457 -0.000000253 4 8 -0.000000159 0.000001485 0.000000606 5 7 -0.000000180 -0.000001050 0.000003284 6 7 -0.000000059 -0.000000218 -0.000001471 7 7 0.000000023 0.000000305 0.000003495 8 7 0.000000106 -0.000001414 0.000005369 9 7 -0.000000326 0.000002384 0.000000035 10 6 -0.000000049 0.000000015 0.000000037 11 6 0.000000085 -0.000000359 -0.000001665 12 6 0.000000151 -0.000001433 0.000001304 13 6 -0.000000077 0.000000440 0.000000051 14 6 -0.000000032 0.000001102 -0.000002849 15 6 0.000000115 -0.000001141 -0.000001598 16 6 0.000000045 -0.000000750 -0.000000486 17 6 -0.000000188 0.000001995 0.000000372 18 6 0.000000175 -0.000001254 -0.000001276 19 6 0.000000177 -0.000000437 -0.000000478 20 6 -0.000000314 0.000002376 0.000000216 21 6 -0.000000003 -0.000001682 0.000003746 22 6 0.000000354 -0.000002883 -0.000001759 23 6 -0.000000155 0.000001121 -0.000000140 24 6 0.000000120 -0.000000456 -0.000001160 25 6 -0.000000420 0.000000526 0.000005167 26 6 0.000000330 -0.000001389 -0.000001176 27 6 -0.000000032 0.000001285 -0.000000929 28 6 0.000000155 -0.000000635 -0.000001086 29 6 -0.000000105 0.000001977 -0.000000356 30 6 -0.000000167 0.000001009 -0.000000552 31 6 -0.000000236 0.000001754 -0.000000201 32 1 0.000000243 -0.000001323 -0.000002157 33 1 0.000000153 -0.000001480 0.000001429 34 1 0.000000259 -0.000002477 0.000000860 35 1 -0.000000157 0.000002073 -0.000002448 36 1 -0.000000077 0.000001588 -0.000002916 37 1 0.000000050 0.000000735 -0.000004101 38 1 -0.000000255 0.000001553 0.000001803 39 1 -0.000000360 0.000002958 0.000000616 40 1 0.000000187 -0.000001411 -0.000000873 41 1 -0.000000440 0.000003601 0.000000492 42 1 0.000000323 -0.000002982 0.000003288 43 1 0.000000500 -0.000003834 -0.000002010 44 1 -0.000000316 0.000001170 0.000006059 45 1 0.000000368 -0.000002702 -0.000001553 46 1 -0.000000247 0.000001925 -0.000000634 47 1 0.000000175 -0.000001398 -0.000001041 48 1 -0.000000390 0.000003249 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000051 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 22 23 24 25 26 27 28 104 DE= 1.77D-11 DEPred=-3.55D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00061 0.00232 0.00315 0.00334 0.00478 Eigenvalues --- 0.00536 0.00988 0.01214 0.01444 0.01496 Eigenvalues --- 0.01796 0.01832 0.01992 0.02044 0.02062 Eigenvalues --- 0.02128 0.02146 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02203 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02344 0.02471 Eigenvalues --- 0.02506 0.02845 0.02944 0.03884 0.04527 Eigenvalues --- 0.04772 0.04912 0.05185 0.05546 0.05597 Eigenvalues --- 0.05671 0.05873 0.05972 0.06366 0.06832 Eigenvalues --- 0.06960 0.08103 0.08910 0.09266 0.12310 Eigenvalues --- 0.13264 0.13641 0.14832 0.15712 0.15929 Eigenvalues --- 0.15996 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16056 0.16083 0.16257 0.16325 0.17178 Eigenvalues --- 0.17821 0.18711 0.19632 0.20431 0.21867 Eigenvalues --- 0.22505 0.22709 0.23014 0.23683 0.23873 Eigenvalues --- 0.23950 0.24289 0.24820 0.24958 0.24981 Eigenvalues --- 0.25064 0.25852 0.25951 0.26451 0.26949 Eigenvalues --- 0.27768 0.28542 0.29012 0.29885 0.30688 Eigenvalues --- 0.31695 0.32652 0.33595 0.34401 0.34446 Eigenvalues --- 0.34505 0.34542 0.34705 0.34831 0.35131 Eigenvalues --- 0.35367 0.35403 0.35469 0.35489 0.35509 Eigenvalues --- 0.35594 0.35736 0.35841 0.35934 0.36310 Eigenvalues --- 0.37554 0.41180 0.41972 0.42149 0.42422 Eigenvalues --- 0.42758 0.43385 0.44178 0.45426 0.45742 Eigenvalues --- 0.46372 0.46771 0.47227 0.47532 0.47690 Eigenvalues --- 0.47876 0.48755 0.49759 0.50763 0.51988 Eigenvalues --- 0.52919 0.54214 0.55294 0.56509 0.60841 Eigenvalues --- 0.61701 0.65247 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.61858866D-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: 0.14920 0.85080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003510 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 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0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D120 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 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 0.000035 0.000004 NO Predicted change in Energy=-2.551807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712698 2.562051 2 9 0 -3.569347 -1.145736 1.730527 3 9 0 -7.009913 -1.112724 -1.440190 4 8 0 -0.873818 0.292715 -1.257320 5 7 0 -2.132574 2.040584 0.733052 6 7 0 1.550757 -1.017039 0.228913 7 7 0 -1.825387 2.744024 -0.379267 8 7 0 -3.487117 3.761009 0.754764 9 7 0 8.663349 0.924488 -1.671503 10 6 0 -1.561684 -0.208895 -0.138292 11 6 0 -0.886400 -1.561297 0.255627 12 6 0 -1.439531 0.801498 1.027128 13 6 0 -3.038334 -0.457150 -0.476495 14 6 0 -0.805038 -2.512118 -0.941768 15 6 0 0.478820 -1.382242 0.865491 16 6 0 -3.969024 -0.908917 0.460802 17 6 0 -3.519361 -0.240484 -1.770141 18 6 0 2.652610 -0.967564 1.054369 19 6 0 -5.304026 -1.136693 0.169120 20 6 0 -4.850815 -0.454906 -2.114225 21 6 0 -3.124151 2.658656 1.393104 22 6 0 2.404561 -1.314481 2.360297 23 6 0 -5.722118 -0.899996 -1.132134 24 6 0 3.949591 -0.565399 0.490612 25 6 0 -2.668004 3.763311 -0.322818 26 6 0 5.112968 -0.515728 1.274691 27 6 0 4.036608 -0.219842 -0.866626 28 6 0 6.325367 -0.133830 0.724847 29 6 0 5.244046 0.163653 -1.428426 30 6 0 6.398429 0.209029 -0.633954 31 6 0 7.646720 0.603346 -1.205793 32 1 0 -1.526319 -2.011771 1.020282 33 1 0 -0.381756 1.026960 1.184790 34 1 0 -1.860932 0.400197 1.948577 35 1 0 -0.152372 -2.098472 -1.711932 36 1 0 -1.796664 -2.676607 -1.370962 37 1 0 -0.403193 -3.478119 -0.625143 38 1 0 -1.073610 1.247797 -1.313389 39 1 0 -2.815779 0.099212 -2.521699 40 1 0 -5.988852 -1.485990 0.932569 41 1 0 -5.210548 -0.283201 -3.122445 42 1 0 -3.537396 2.281054 2.318047 43 1 0 3.087669 -1.359710 3.196362 44 1 0 -2.682513 4.530222 -1.085232 45 1 0 5.078419 -0.778054 2.326790 46 1 0 3.139457 -0.256461 -1.473987 47 1 0 7.217679 -0.099558 1.340664 48 1 0 5.299257 0.428743 -2.478955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610003 4.273436 6.297648 0.000000 5 N 5.074678 3.634819 6.201190 2.932762 0.000000 6 N 2.562362 5.337310 8.722393 3.130960 4.813538 7 N 5.929246 4.756349 6.548233 2.772251 1.351460 8 N 7.155189 5.003502 6.401655 4.786113 2.189777 9 N 9.352502 12.864622 15.806799 9.567039 11.116633 10 C 3.860801 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671429 2.970287 6.386005 2.407819 1.449870 13 C 5.017448 2.372146 4.139073 2.420148 2.919259 14 C 3.916602 4.080387 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023481 4.307280 16 C 5.229542 1.352045 3.591979 3.738471 3.485143 17 C 6.259288 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261125 9.980393 4.400898 5.661288 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958077 3.845186 6.111465 4.205523 1.341979 22 C 1.711924 6.009381 10.154640 5.139844 5.872817 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642552 11.141736 5.201625 6.621379 25 C 7.071397 5.396980 6.623927 4.017142 2.090296 26 C 4.702047 8.717069 12.437493 6.550287 7.702336 27 C 4.977346 8.090305 11.097379 4.952538 6.762196 28 C 6.077175 9.997035 13.545305 7.479250 8.732978 29 C 6.294782 9.453538 12.320259 6.121617 7.912609 30 C 6.766916 10.333572 13.497432 7.299394 8.831835 31 C 8.191442 11.725247 14.758615 8.526354 10.072704 32 H 2.767060 2.329898 6.077171 3.305130 4.107508 33 H 3.269201 3.896046 7.443200 2.597141 2.072888 34 H 3.415756 2.314333 6.347021 3.356146 2.059651 35 H 4.385589 4.943070 6.933355 2.538687 5.199127 36 H 4.784633 3.886542 5.443206 3.111500 5.176060 37 H 3.822182 4.584073 7.064570 3.852315 5.940668 38 H 5.207296 4.606857 6.389665 0.977364 2.436767 39 H 6.469592 4.494351 4.497689 2.325363 3.850857 40 H 6.938580 2.570315 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453324 42 H 5.865779 3.476937 6.140069 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185399 6.699315 44 H 8.004479 6.397772 7.120058 4.610581 3.131595 45 H 4.432603 8.676092 12.666092 7.030043 7.904627 46 H 4.910276 7.487841 10.185481 4.056465 6.159687 47 H 6.775009 10.844649 14.532172 8.507392 9.611277 48 H 7.118727 9.942377 12.448728 6.294263 8.255128 6 7 8 9 10 6 N 0.000000 7 N 5.090563 0.000000 8 N 6.963221 2.254247 0.000000 9 N 7.613808 10.723534 12.710879 0.000000 10 C 3.236546 2.974447 4.501664 10.401279 0.000000 11 C 2.497332 4.452030 5.944729 10.054386 1.562104 12 C 3.589714 2.429041 3.609086 10.457817 1.547261 13 C 4.676627 3.424646 4.417043 11.843410 1.535092 14 C 3.025810 5.383729 7.030212 10.099165 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525708 4.317971 4.703920 12.941598 2.577641 17 C 5.505030 3.702885 4.731610 12.238681 2.548810 18 C 1.377645 5.990297 7.755347 6.865801 4.445030 19 C 6.856089 5.240383 5.256579 14.238116 3.867873 20 C 6.840060 4.732488 5.278704 13.591592 3.844895 21 C 6.059773 2.198949 1.324540 12.302208 3.606844 22 C 2.315221 6.470636 7.940416 7.774370 4.816260 23 C 7.400058 5.387967 5.502779 14.510731 4.332961 24 C 2.454968 6.712626 8.607683 5.395742 5.558486 25 C 6.399539 1.323683 1.353564 11.759142 4.127519 26 C 3.746239 7.842342 9.618849 4.833166 6.829469 27 C 2.831110 6.586729 8.665017 4.833638 5.645481 28 C 4.880871 8.714121 10.557249 3.511224 7.934495 29 C 4.216775 7.598417 9.692290 3.511352 6.936945 30 C 5.074219 8.609426 10.595712 2.591960 7.986472 31 C 6.468755 9.746100 11.737842 1.163423 9.305589 32 H 3.329288 4.966463 6.102476 10.940597 2.143339 33 H 2.970899 2.734713 4.159713 9.485929 2.161044 34 H 4.074975 3.303581 3.919787 11.141829 2.194439 35 H 2.799469 5.293840 7.179041 9.319703 2.834255 36 H 4.064357 5.510673 6.987077 11.066620 2.768446 37 H 3.256416 6.387343 7.988724 10.133114 3.502421 38 H 3.794138 1.917406 4.051976 9.748906 1.934172 39 H 5.280012 3.544844 4.959301 11.540117 2.710778 40 H 7.586881 6.078517 5.815608 15.075762 4.730490 41 H 7.581911 5.305509 5.861621 14.001742 4.714329 42 H 6.413362 3.228129 2.153288 12.907942 4.017074 43 H 3.359356 7.332385 8.683949 7.746088 5.836160 44 H 7.100681 2.103225 2.150503 11.919464 4.961067 45 H 4.111277 8.209160 9.820527 5.633536 7.105739 46 H 2.449962 5.903473 8.063428 5.652172 4.887439 47 H 5.847373 9.634374 11.394732 3.494536 8.903734 48 H 4.845006 7.780088 9.937872 3.494976 7.277211 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814219 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458244 5.915312 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178112 6.532587 24 C 4.943060 5.585597 7.055360 5.333660 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174473 6.688170 8.337494 6.627297 4.732189 27 C 5.224458 5.883667 7.089663 5.357398 4.124228 28 C 7.366642 7.826867 9.445986 7.699125 5.980002 29 C 6.587401 7.148902 8.359987 6.632346 5.509921 30 C 7.549446 8.033917 9.461558 7.706447 6.310487 31 C 8.923876 9.358694 10.762291 9.011550 7.720853 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768257 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191545 3.542459 1.090975 2.748545 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606960 6.468853 41 H 5.634106 5.711050 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626691 43 H 4.947907 5.465522 7.199472 5.797011 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831381 8.593198 6.950217 4.863820 46 H 4.571836 5.323719 6.261019 4.574962 3.717462 47 H 8.306027 8.709621 10.421888 8.682968 6.876285 48 H 7.049862 7.605448 8.620329 6.947951 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308982 6.828996 4.544740 4.997699 22 C 6.662968 7.301153 1.373800 8.015933 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926119 7.810366 1.470278 9.276808 9.178482 25 C 4.912884 4.341650 7.251673 5.585755 5.076136 26 C 9.126861 9.157721 2.511187 10.493887 10.524516 27 C 8.144141 7.609824 2.482894 9.442501 8.977641 28 C 10.326905 10.156525 3.780587 11.685776 11.535617 29 C 9.465741 8.779373 3.762907 10.747320 10.137019 30 C 10.484864 9.992774 4.273870 11.806920 11.365628 31 C 11.831737 11.212131 5.702388 13.139252 12.575115 32 H 2.737903 3.859551 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633527 5.471903 5.749079 34 H 2.893321 4.121859 4.800254 4.169340 5.116343 35 H 4.550016 3.846053 4.098695 5.568026 4.993848 36 H 3.346527 3.010270 5.347812 4.128533 3.849186 37 H 4.527166 4.637220 4.296694 5.489199 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803307 7.103983 4.406797 5.371739 43 H 7.581782 8.340963 2.220628 8.923815 9.593776 44 H 5.799101 4.891733 7.954061 6.368646 5.532799 45 H 9.238791 9.539163 2.745818 10.610341 10.881945 46 H 7.395918 6.665419 2.671193 8.646792 8.018337 47 H 11.250402 11.179490 4.655669 12.619084 12.558308 48 H 9.814915 8.872334 4.630205 11.040494 10.194990 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826036 2.538496 9.812604 0.000000 25 C 2.091106 7.662505 5.632853 7.949337 0.000000 26 C 8.828412 3.025229 11.105834 1.403814 9.022513 27 C 8.041679 3.778206 9.786002 1.403238 7.817483 28 C 9.876129 4.409235 12.213815 2.425990 9.857283 29 C 9.176753 4.960038 11.021610 2.426899 8.762445 30 C 10.039380 5.218965 12.181370 2.803782 9.743199 31 C 11.268994 6.623842 13.453300 4.232319 10.823980 32 H 4.950247 4.211137 4.844963 5.688421 6.038123 33 H 3.197898 3.824621 6.131945 4.666697 3.871360 34 H 2.646679 4.615632 5.107840 6.067965 4.137770 35 H 6.411161 4.871919 5.726655 4.901797 6.528288 36 H 6.153642 5.781693 4.315388 6.398602 6.582582 37 H 7.009775 4.634400 5.932514 5.354958 7.593358 38 H 3.677002 5.670882 5.123913 5.636901 3.138651 39 H 4.687380 7.285902 3.372849 7.435453 4.275808 40 H 5.059318 8.515704 2.162761 9.990769 6.337129 41 H 5.779079 9.440015 2.145572 9.850988 5.538655 42 H 1.081144 6.945251 5.176469 8.215643 3.150730 43 H 7.614834 1.080596 9.826472 2.948715 8.470994 44 H 3.136871 8.480008 6.223236 8.510784 1.081498 45 H 8.942309 2.727341 11.341543 2.165877 9.362237 46 H 7.480033 4.044899 8.891485 2.147419 7.156141 47 H 10.703455 5.067721 13.198249 3.408812 10.743168 48 H 9.535154 5.902241 11.182584 3.410022 8.901995 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521069 8.394646 33 H 5.707886 5.028396 6.822352 6.262895 7.067372 34 H 7.065997 6.564357 8.294467 7.870248 8.655810 35 H 6.256900 4.668120 7.194359 5.858235 7.028484 36 H 7.707911 6.349575 8.765016 7.592231 8.719497 37 H 6.543177 5.512396 7.634150 6.767501 7.736743 38 H 6.934114 5.335531 7.797959 6.411036 7.574433 39 H 8.812251 7.056647 9.703346 8.133891 9.406236 40 H 11.149389 10.264019 12.389975 11.596277 12.600469 41 H 11.223362 9.518541 12.161468 10.600373 11.882896 42 H 9.150922 8.588490 10.278329 9.779221 10.570157 43 H 2.916669 4.325235 4.253688 5.325341 5.300320 44 H 9.581251 8.231493 10.303964 9.056216 10.066770 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387536 3.251303 0.000000 34 H 10.019319 2.606009 1.778809 0.000000 35 H 8.269331 3.059451 4.267545 4.749931 0.000000 36 H 9.998143 2.496626 4.717016 4.526609 1.776005 37 H 9.044148 2.473664 4.855106 4.877537 1.774104 38 H 8.744773 4.034321 2.601601 3.461029 3.493570 39 H 10.556972 4.320253 4.530259 4.581014 3.546728 40 H 13.959468 4.494257 6.149639 4.650774 6.436849 41 H 13.029538 5.807209 6.601971 6.115735 5.556069 42 H 11.845531 4.914974 3.579816 2.546501 6.846850 43 H 6.634569 5.142897 4.666854 5.398415 5.927477 44 H 11.051151 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863083 7.048823 6.739135 46 H 4.596370 5.574222 4.595128 6.095000 3.779650 47 H 2.676302 8.956378 7.684059 9.112655 8.223847 48 H 2.676193 8.049177 6.786369 8.418560 6.057673 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713257 2.411310 0.000000 40 H 4.929327 6.131447 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300651 42 H 6.420073 7.187049 4.508346 5.357640 4.703170 43 H 6.815524 5.592645 6.667322 8.347178 9.355423 44 H 7.266688 8.339096 3.662641 4.659941 7.155293 45 H 8.033967 6.786186 7.429834 9.305686 11.177187 46 H 5.498455 4.863124 4.476440 6.057148 9.519941 47 H 9.759738 8.564856 8.809361 10.753030 13.285376 48 H 7.824509 7.156684 6.530148 8.121837 11.946804 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485542 7.610393 0.000000 44 H 5.806052 4.167960 9.290766 0.000000 45 H 11.653406 9.142783 2.248903 10.002587 0.000000 46 H 8.511210 8.086956 4.799166 7.547105 4.298550 47 H 13.206585 11.058672 4.699850 11.195251 2.451375 48 H 10.553528 10.223929 6.348142 9.081479 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790297808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3441 3137. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000441 -0.000003144 -0.000002129 2 9 0.000000303 -0.000002303 -0.000000761 3 9 -0.000000145 0.000001460 -0.000000244 4 8 -0.000000189 0.000001465 0.000000595 5 7 -0.000000067 -0.000001011 0.000003043 6 7 0.000000041 -0.000000250 -0.000001373 7 7 -0.000000084 0.000000386 0.000003634 8 7 -0.000000004 -0.000001234 0.000005326 9 7 -0.000000268 0.000002387 0.000000011 10 6 0.000000002 0.000000054 0.000000086 11 6 0.000000098 -0.000000367 -0.000001680 12 6 0.000000141 -0.000001416 0.000001306 13 6 -0.000000036 0.000000451 -0.000000016 14 6 -0.000000024 0.000001108 -0.000002862 15 6 0.000000157 -0.000001075 -0.000001643 16 6 0.000000061 -0.000000759 -0.000000451 17 6 -0.000000243 0.000002006 0.000000320 18 6 0.000000177 -0.000001212 -0.000001458 19 6 0.000000079 -0.000000450 -0.000000526 20 6 -0.000000297 0.000002371 0.000000256 21 6 0.000000017 -0.000001770 0.000003831 22 6 0.000000391 -0.000002842 -0.000001792 23 6 -0.000000136 0.000001128 -0.000000170 24 6 0.000000122 -0.000000454 -0.000001154 25 6 -0.000000241 0.000000309 0.000005122 26 6 0.000000223 -0.000001379 -0.000001239 27 6 -0.000000091 0.000001214 -0.000000759 28 6 0.000000117 -0.000000635 -0.000000996 29 6 -0.000000166 0.000001946 -0.000000405 30 6 -0.000000086 0.000001030 -0.000000567 31 6 -0.000000289 0.000001747 -0.000000192 32 1 0.000000230 -0.000001340 -0.000002138 33 1 0.000000135 -0.000001488 0.000001434 34 1 0.000000258 -0.000002488 0.000000867 35 1 -0.000000165 0.000002070 -0.000002438 36 1 -0.000000082 0.000001588 -0.000002917 37 1 0.000000051 0.000000732 -0.000004104 38 1 -0.000000245 0.000001563 0.000001806 39 1 -0.000000360 0.000002963 0.000000638 40 1 0.000000197 -0.000001418 -0.000000861 41 1 -0.000000436 0.000003602 0.000000509 42 1 0.000000269 -0.000003006 0.000003370 43 1 0.000000516 -0.000003830 -0.000001994 44 1 -0.000000337 0.000001195 0.000006066 45 1 0.000000363 -0.000002678 -0.000001563 46 1 -0.000000208 0.000001915 -0.000000650 47 1 0.000000188 -0.000001376 -0.000001040 48 1 -0.000000376 0.000003237 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 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 0.000000018 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 22 23 24 25 26 27 105 DE= -5.14D-11 DEPred=-2.55D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00056 0.00228 0.00322 0.00331 0.00477 Eigenvalues --- 0.00546 0.00991 0.01213 0.01448 0.01495 Eigenvalues --- 0.01796 0.01841 0.01993 0.02044 0.02062 Eigenvalues --- 0.02128 0.02146 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02202 0.02205 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02348 0.02472 Eigenvalues --- 0.02507 0.02846 0.02939 0.03877 0.04342 Eigenvalues --- 0.04773 0.04917 0.05205 0.05551 0.05601 Eigenvalues --- 0.05671 0.05876 0.05980 0.06374 0.06828 Eigenvalues --- 0.06966 0.08106 0.08907 0.09258 0.12293 Eigenvalues --- 0.13163 0.13526 0.14851 0.15709 0.15926 Eigenvalues --- 0.15996 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16060 0.16087 0.16255 0.16326 0.17163 Eigenvalues --- 0.17815 0.18676 0.19585 0.20404 0.21857 Eigenvalues --- 0.22503 0.22712 0.23053 0.23701 0.23889 Eigenvalues --- 0.23922 0.24295 0.24821 0.24974 0.24987 Eigenvalues --- 0.25067 0.25860 0.25942 0.26460 0.26969 Eigenvalues --- 0.27760 0.28530 0.29155 0.30156 0.30732 Eigenvalues --- 0.31690 0.32717 0.33634 0.34394 0.34446 Eigenvalues --- 0.34511 0.34544 0.34708 0.34825 0.35126 Eigenvalues --- 0.35368 0.35403 0.35466 0.35487 0.35508 Eigenvalues --- 0.35594 0.35753 0.35839 0.35939 0.36312 Eigenvalues --- 0.37570 0.41175 0.41971 0.42046 0.42419 Eigenvalues --- 0.42774 0.43342 0.44179 0.45372 0.45729 Eigenvalues --- 0.46392 0.46765 0.47283 0.47530 0.47691 Eigenvalues --- 0.47885 0.48750 0.49941 0.50749 0.51938 Eigenvalues --- 0.52902 0.54268 0.55304 0.56542 0.60915 Eigenvalues --- 0.61722 0.65232 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.17201559D-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: 0.89043 0.10957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.549637D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712704 2.562048 2 9 0 -3.569346 -1.145735 1.730528 3 9 0 -7.009915 -1.112720 -1.440186 4 8 0 -0.873818 0.292714 -1.257322 5 7 0 -2.132572 2.040583 0.733051 6 7 0 1.550757 -1.017040 0.228912 7 7 0 -1.825386 2.744023 -0.379269 8 7 0 -3.487113 3.761009 0.754766 9 7 0 8.663349 0.924492 -1.671499 10 6 0 -1.561684 -0.208896 -0.138293 11 6 0 -0.886401 -1.561298 0.255625 12 6 0 -1.439528 0.801497 1.027126 13 6 0 -3.038334 -0.457149 -0.476495 14 6 0 -0.805039 -2.512118 -0.941771 15 6 0 0.478820 -1.382245 0.865489 16 6 0 -3.969024 -0.908915 0.460804 17 6 0 -3.519362 -0.240484 -1.770141 18 6 0 2.652609 -0.967566 1.054368 19 6 0 -5.304027 -1.136690 0.169122 20 6 0 -4.850817 -0.454905 -2.114224 21 6 0 -3.124147 2.658655 1.393105 22 6 0 2.404560 -1.314485 2.360295 23 6 0 -5.722119 -0.899993 -1.132131 24 6 0 3.949590 -0.565399 0.490613 25 6 0 -2.668002 3.763311 -0.322818 26 6 0 5.112966 -0.515722 1.274694 27 6 0 4.036609 -0.219847 -0.866627 28 6 0 6.325364 -0.133823 0.724850 29 6 0 5.244047 0.163649 -1.428426 30 6 0 6.398428 0.209031 -0.633952 31 6 0 7.646719 0.603350 -1.205790 32 1 0 -1.526320 -2.011772 1.020279 33 1 0 -0.381753 1.026958 1.184786 34 1 0 -1.860928 0.400196 1.948575 35 1 0 -0.152372 -2.098473 -1.711934 36 1 0 -1.796665 -2.676607 -1.370966 37 1 0 -0.403195 -3.478121 -0.625146 38 1 0 -1.073611 1.247795 -1.313392 39 1 0 -2.815781 0.099211 -2.521700 40 1 0 -5.988852 -1.485987 0.932572 41 1 0 -5.210551 -0.283200 -3.122443 42 1 0 -3.537391 2.281054 2.318048 43 1 0 3.087668 -1.359715 3.196360 44 1 0 -2.682512 4.530222 -1.085232 45 1 0 5.078415 -0.778042 2.326793 46 1 0 3.139459 -0.256471 -1.473990 47 1 0 7.217675 -0.099545 1.340669 48 1 0 5.299260 0.428734 -2.478956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610004 4.273435 6.297648 0.000000 5 N 5.074679 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337309 8.722393 3.130960 4.813536 7 N 5.929248 4.756348 6.548232 2.772251 1.351460 8 N 7.155190 5.003500 6.401655 4.786113 2.189776 9 N 9.352502 12.864620 15.806800 9.567039 11.116628 10 C 3.860802 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671430 2.970287 6.386005 2.407819 1.449870 13 C 5.017447 2.372146 4.139073 2.420148 2.919259 14 C 3.916601 4.080389 6.380221 2.823365 5.029360 15 C 1.749877 4.146308 7.840276 3.023482 4.307279 16 C 5.229541 1.352045 3.591979 3.738471 3.485142 17 C 6.259287 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980393 4.400899 5.661286 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405378 4.111147 2.355579 4.136391 4.660825 21 C 5.958077 3.845184 6.111465 4.205523 1.341979 22 C 1.711924 6.009379 10.154639 5.139845 5.872816 23 C 7.497995 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642550 11.141736 5.201625 6.621375 25 C 7.071399 5.396979 6.623926 4.017143 2.090296 26 C 4.702047 8.717065 12.437492 6.550287 7.702329 27 C 4.977346 8.090304 11.097382 4.952540 6.762197 28 C 6.077175 9.997032 13.545305 7.479249 8.732971 29 C 6.294782 9.453537 12.320262 6.121619 7.912608 30 C 6.766916 10.333570 13.497433 7.299395 8.831831 31 C 8.191442 11.725245 14.758616 8.526354 10.072700 32 H 2.767060 2.329898 6.077170 3.305130 4.107508 33 H 3.269203 3.896046 7.443200 2.597140 2.072888 34 H 3.415755 2.314333 6.347021 3.356146 2.059651 35 H 4.385589 4.943072 6.933357 2.538687 5.199127 36 H 4.784633 3.886544 5.443208 3.111499 5.176060 37 H 3.822181 4.584074 7.064571 3.852314 5.940668 38 H 5.207298 4.606856 6.389665 0.977365 2.436768 39 H 6.469593 4.494351 4.497689 2.325363 3.850857 40 H 6.938578 2.570315 2.609957 5.841488 5.229474 41 H 8.361060 5.195079 2.599193 4.755796 5.453325 42 H 5.865778 3.476936 6.140069 4.881740 2.131563 43 H 2.446002 6.819845 11.113943 6.185401 6.699315 44 H 8.004481 6.397770 7.120056 4.610581 3.131595 45 H 4.432603 8.676087 12.666090 7.030041 7.904618 46 H 4.910277 7.487842 10.185484 4.056469 6.159691 47 H 6.775009 10.844645 14.532171 8.507391 9.611268 48 H 7.118727 9.942378 12.448731 6.294266 8.255130 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963219 2.254248 0.000000 9 N 7.613808 10.723531 12.710874 0.000000 10 C 3.236545 2.974447 4.501664 10.401278 0.000000 11 C 2.497332 4.452030 5.944729 10.054386 1.562104 12 C 3.589712 2.429041 3.609085 10.457812 1.547261 13 C 4.676626 3.424646 4.417043 11.843410 1.535092 14 C 3.025811 5.383729 7.030212 10.099167 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525708 4.317969 4.703918 12.941597 2.577641 17 C 5.505030 3.702885 4.731611 12.238682 2.548810 18 C 1.377645 5.990296 7.755345 6.865801 4.445029 19 C 6.856088 5.240382 5.256578 14.238116 3.867873 20 C 6.840061 4.732487 5.278704 13.591594 3.844895 21 C 6.059770 2.198949 1.324540 12.302202 3.606844 22 C 2.315221 6.470637 7.940414 7.774369 4.816260 23 C 7.400058 5.387966 5.502778 14.510732 4.332961 24 C 2.454968 6.712624 8.607679 5.395741 5.558485 25 C 6.399538 1.323683 1.353564 11.759139 4.127519 26 C 3.746240 7.842337 9.618841 4.833166 6.829467 27 C 2.831110 6.586731 8.665017 4.833638 5.645482 28 C 4.880871 8.714116 10.557240 3.511224 7.934493 29 C 4.216775 7.598418 9.692290 3.511351 6.936945 30 C 5.074219 8.609423 10.595707 2.591960 7.986471 31 C 6.468755 9.746097 11.737837 1.163423 9.305588 32 H 3.329288 4.966463 6.102476 10.940597 2.143339 33 H 2.970896 2.734713 4.159713 9.485923 2.161044 34 H 4.074972 3.303581 3.919787 11.141824 2.194439 35 H 2.799469 5.293840 7.179042 9.319705 2.834256 36 H 4.064357 5.510672 6.987077 11.066622 2.768446 37 H 3.256418 6.387343 7.988724 10.133117 3.502421 38 H 3.794138 1.917407 4.051976 9.748905 1.934172 39 H 5.280013 3.544844 4.959302 11.540119 2.710778 40 H 7.586880 6.078516 5.815606 15.075762 4.730490 41 H 7.581912 5.305508 5.861622 14.001745 4.714329 42 H 6.413358 3.228129 2.153288 12.907935 4.017074 43 H 3.359356 7.332386 8.683948 7.746088 5.836160 44 H 7.100680 2.103225 2.150503 11.919462 4.961067 45 H 4.111277 8.209152 9.820516 5.633535 7.105736 46 H 2.449962 5.903479 8.063433 5.652172 4.887442 47 H 5.847373 9.634367 11.394721 3.494536 8.903731 48 H 4.845007 7.780092 9.937875 3.494976 7.277212 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458241 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833919 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586037 6.197379 4.758098 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585593 7.055360 5.333661 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688164 8.337492 6.627299 4.732190 27 C 5.224458 5.883666 7.089664 5.357398 4.124228 28 C 7.366642 7.826861 9.445984 7.699128 5.980002 29 C 6.587402 7.148900 8.359988 6.632346 5.509921 30 C 7.549446 8.033913 9.461558 7.706449 6.310487 31 C 8.923876 9.358690 10.762290 9.011552 7.720853 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191545 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606962 6.468852 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465521 7.199472 5.797010 3.498508 44 H 6.490803 4.462114 5.036967 7.289722 6.982592 45 H 6.362566 6.831373 8.593196 6.950220 4.863820 46 H 4.571836 5.323721 6.261022 4.574961 3.717462 47 H 8.306027 8.709613 10.421886 8.682971 6.876285 48 H 7.049862 7.605448 8.620331 6.947951 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828992 4.544739 4.997700 22 C 6.662967 7.301153 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810366 1.470278 9.276807 9.178483 25 C 4.912883 4.341650 7.251672 5.585753 5.076136 26 C 9.126859 9.157721 2.511187 10.493885 10.524515 27 C 8.144142 7.609827 2.482894 9.442502 8.977644 28 C 10.326903 10.156525 3.780587 11.685774 11.535617 29 C 9.465742 8.779376 3.762907 10.747321 10.137022 30 C 10.484863 9.992775 4.273870 11.806919 11.365630 31 C 11.831736 11.212133 5.702388 13.139252 12.575117 32 H 2.737902 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633524 5.471903 5.749079 34 H 2.893321 4.121860 4.800250 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568029 4.993850 36 H 3.346529 3.010269 5.347813 4.128535 3.849187 37 H 4.527167 4.637220 4.296695 5.489200 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103979 4.406797 5.371740 43 H 7.581780 8.340963 2.220628 8.923813 9.593776 44 H 5.799099 4.891733 7.954061 6.368644 5.532798 45 H 9.238787 9.539162 2.745818 10.610337 10.881943 46 H 7.395920 6.665423 2.671193 8.646794 8.018341 47 H 11.250400 11.179489 4.655669 12.619081 12.558307 48 H 9.814916 8.872337 4.630205 11.040496 10.194994 21 22 23 24 25 21 C 0.000000 22 C 6.876620 0.000000 23 C 5.078411 8.855041 0.000000 24 C 7.826032 2.538496 9.812605 0.000000 25 C 2.091106 7.662506 5.632852 7.949335 0.000000 26 C 8.828404 3.025229 11.105833 1.403814 9.022506 27 C 8.041678 3.778206 9.786003 1.403238 7.817486 28 C 9.876121 4.409235 12.213814 2.425990 9.857276 29 C 9.176752 4.960038 11.021612 2.426899 8.762446 30 C 10.039375 5.218965 12.181370 2.803782 9.743196 31 C 11.268988 6.623842 13.453301 4.232318 10.823977 32 H 4.950247 4.211136 4.844962 5.688421 6.038123 33 H 3.197898 3.824620 6.131945 4.666692 3.871360 34 H 2.646679 4.615629 5.107841 6.067961 4.137770 35 H 6.411161 4.871918 5.726658 4.901798 6.528288 36 H 6.153643 5.781693 4.315390 6.398603 6.582581 37 H 7.009775 4.634400 5.932515 5.354960 7.593358 38 H 3.677003 5.670884 5.123913 5.636901 3.138652 39 H 4.687381 7.285902 3.372849 7.435454 4.275809 40 H 5.059317 8.515702 2.162760 9.990768 6.337126 41 H 5.779080 9.440015 2.145572 9.850989 5.538655 42 H 1.081144 6.945248 5.176469 8.215637 3.150730 43 H 7.614833 1.080596 9.826471 2.948715 8.470995 44 H 3.136871 8.480010 6.223234 8.510783 1.081498 45 H 8.942297 2.727341 11.341541 2.165877 9.362227 46 H 7.480037 4.044899 8.891488 2.147419 7.156147 47 H 10.703444 5.067721 13.198248 3.408812 10.743159 48 H 9.535156 5.902241 11.182587 3.410022 8.901999 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707879 5.028394 6.822344 6.262892 7.067367 34 H 7.065990 6.564355 8.294460 7.870246 8.655805 35 H 6.256903 4.668120 7.194362 5.858235 7.028486 36 H 7.707913 6.349575 8.765019 7.592232 8.719498 37 H 6.543181 5.512396 7.634155 6.767502 7.736746 38 H 6.934112 5.335533 7.797957 6.411038 7.574433 39 H 8.812251 7.056650 9.703346 8.133894 9.406238 40 H 11.149387 10.264020 12.389973 11.596277 12.600468 41 H 11.223363 9.518544 12.161469 10.600377 11.882898 42 H 9.150913 8.588488 10.278319 9.779219 10.570150 43 H 2.916669 4.325235 4.253687 5.325342 5.300320 44 H 9.581246 8.231496 10.303958 9.056218 10.066768 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387531 3.251304 0.000000 34 H 10.019314 2.606009 1.778809 0.000000 35 H 8.269332 3.059451 4.267543 4.749930 0.000000 36 H 9.998145 2.496626 4.717016 4.526610 1.776005 37 H 9.044151 2.473664 4.855106 4.877537 1.774104 38 H 8.744772 4.034321 2.601601 3.461029 3.493570 39 H 10.556973 4.320252 4.530259 4.581015 3.546729 40 H 13.959467 4.494256 6.149639 4.650775 6.436851 41 H 13.029540 5.807208 6.601971 6.115736 5.556071 42 H 11.845524 4.914974 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666854 5.398412 5.927476 44 H 11.051149 6.969049 4.766480 5.190000 7.122778 45 H 4.580784 6.844822 5.863075 7.048813 6.739138 46 H 4.596370 5.574222 4.595130 6.095001 3.779648 47 H 2.676302 8.956379 7.684050 9.112647 8.223850 48 H 2.676193 8.049178 6.786368 8.418559 6.057672 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173004 4.713257 2.411309 0.000000 40 H 4.929330 6.131448 6.056196 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420074 7.187049 4.508347 5.357641 4.703169 43 H 6.815524 5.592645 6.667324 8.347179 9.355421 44 H 7.266687 8.339096 3.662642 4.659942 7.155290 45 H 8.033971 6.786193 7.429830 9.305686 11.177184 46 H 5.498453 4.863122 4.476446 6.057152 9.519943 47 H 9.759741 8.564862 8.809358 10.753030 13.285373 48 H 7.824508 7.156683 6.530152 8.121841 11.946805 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485542 7.610390 0.000000 44 H 5.806051 4.167960 9.290768 0.000000 45 H 11.653405 9.142770 2.248903 10.002578 0.000000 46 H 8.511215 8.086959 4.799166 7.547113 4.298550 47 H 13.206586 11.058660 4.699850 11.195242 2.451375 48 H 10.553532 10.223929 6.348142 9.081484 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741631 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791180878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2332 1794. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3548 3028. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000003172 -0.000002014 2 9 0.000000302 -0.000002311 -0.000000733 3 9 -0.000000124 0.000001461 -0.000000243 4 8 -0.000000203 0.000001486 0.000000618 5 7 0.000000080 -0.000000983 0.000002818 6 7 0.000000146 -0.000000258 -0.000001225 7 7 -0.000000219 0.000000430 0.000003753 8 7 -0.000000114 -0.000001070 0.000005282 9 7 -0.000000290 0.000002386 0.000000016 10 6 0.000000026 0.000000102 0.000000074 11 6 0.000000113 -0.000000398 -0.000001680 12 6 0.000000136 -0.000001379 0.000001314 13 6 0.000000008 0.000000452 -0.000000022 14 6 -0.000000032 0.000001103 -0.000002855 15 6 0.000000258 -0.000001023 -0.000001734 16 6 0.000000077 -0.000000768 -0.000000421 17 6 -0.000000302 0.000002015 0.000000256 18 6 0.000000197 -0.000001169 -0.000001653 19 6 0.000000010 -0.000000456 -0.000000560 20 6 -0.000000274 0.000002367 0.000000286 21 6 0.000000025 -0.000001834 0.000003873 22 6 0.000000433 -0.000002804 -0.000001911 23 6 -0.000000127 0.000001135 -0.000000202 24 6 0.000000108 -0.000000471 -0.000001125 25 6 -0.000000066 0.000000133 0.000005095 26 6 0.000000023 -0.000001418 -0.000001314 27 6 -0.000000172 0.000001170 -0.000000555 28 6 0.000000077 -0.000000735 -0.000000743 29 6 -0.000000419 0.000001949 -0.000000535 30 6 -0.000000147 0.000001005 -0.000000529 31 6 0.000000057 0.000001851 -0.000000345 32 1 0.000000216 -0.000001348 -0.000002133 33 1 0.000000117 -0.000001498 0.000001435 34 1 0.000000248 -0.000002508 0.000000896 35 1 -0.000000162 0.000002072 -0.000002440 36 1 -0.000000091 0.000001584 -0.000002922 37 1 0.000000053 0.000000728 -0.000004107 38 1 -0.000000239 0.000001545 0.000001809 39 1 -0.000000368 0.000002959 0.000000653 40 1 0.000000201 -0.000001421 -0.000000848 41 1 -0.000000427 0.000003598 0.000000527 42 1 0.000000221 -0.000003041 0.000003459 43 1 0.000000521 -0.000003834 -0.000001970 44 1 -0.000000354 0.000001218 0.000006070 45 1 0.000000388 -0.000002685 -0.000001591 46 1 -0.000000163 0.000001942 -0.000000644 47 1 0.000000249 -0.000001382 -0.000001039 48 1 -0.000000346 0.000003272 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 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 0.000000042 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 22 23 24 25 26 27 28 106 Trust test= 0.00D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00060 0.00225 0.00326 0.00332 0.00466 Eigenvalues --- 0.00547 0.00992 0.01224 0.01447 0.01496 Eigenvalues --- 0.01796 0.01844 0.01993 0.02045 0.02062 Eigenvalues --- 0.02128 0.02147 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02203 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02351 0.02474 Eigenvalues --- 0.02507 0.02846 0.02934 0.03897 0.04590 Eigenvalues --- 0.04781 0.04922 0.05200 0.05548 0.05603 Eigenvalues --- 0.05671 0.05890 0.05983 0.06383 0.06832 Eigenvalues --- 0.07008 0.08103 0.08927 0.09254 0.12286 Eigenvalues --- 0.13205 0.13620 0.14840 0.15731 0.15923 Eigenvalues --- 0.15996 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16066 0.16088 0.16254 0.16325 0.17194 Eigenvalues --- 0.17817 0.18650 0.19581 0.20447 0.21861 Eigenvalues --- 0.22502 0.22720 0.23051 0.23710 0.23900 Eigenvalues --- 0.23967 0.24297 0.24822 0.24970 0.24988 Eigenvalues --- 0.25071 0.25863 0.25950 0.26474 0.26984 Eigenvalues --- 0.27749 0.28525 0.29194 0.30378 0.30691 Eigenvalues --- 0.31705 0.32750 0.33501 0.34435 0.34458 Eigenvalues --- 0.34510 0.34549 0.34730 0.34821 0.35137 Eigenvalues --- 0.35367 0.35403 0.35466 0.35487 0.35509 Eigenvalues --- 0.35594 0.35770 0.35835 0.35939 0.36288 Eigenvalues --- 0.37621 0.41222 0.41957 0.41998 0.42424 Eigenvalues --- 0.42791 0.43352 0.44189 0.45378 0.45725 Eigenvalues --- 0.46409 0.46760 0.47340 0.47533 0.47694 Eigenvalues --- 0.47888 0.48746 0.50037 0.50852 0.51947 Eigenvalues --- 0.52879 0.54310 0.55318 0.56521 0.60858 Eigenvalues --- 0.61630 0.65097 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.18984413D-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: 0.13927 0.86073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07786 0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 -0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A82 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09620 0.00000 0.00000 -0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 0.00000 -0.00000 0.00715 D2 3.12096 -0.00000 -0.00000 0.00000 -0.00000 3.12096 D3 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D5 -2.80518 -0.00000 0.00000 -0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 -0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 -0.00000 0.00000 1.39646 D8 3.11405 -0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D10 -0.98100 -0.00000 -0.00000 -0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 -0.00000 -0.00000 -0.00000 1.10625 D12 -3.11927 0.00000 -0.00000 -0.00000 -0.00000 -3.11927 D13 2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 D14 -2.06779 -0.00000 -0.00000 -0.00000 -0.00000 -2.06779 D15 -0.01012 -0.00000 -0.00000 -0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D17 -3.13845 -0.00000 -0.00000 0.00000 -0.00000 -3.13845 D18 -3.11554 0.00000 -0.00000 0.00000 0.00000 -3.11554 D19 0.03288 0.00000 -0.00000 0.00000 0.00000 0.03288 D20 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D21 -3.12062 0.00000 0.00000 -0.00000 0.00000 -3.12062 D22 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D23 -3.13730 -0.00000 -0.00000 0.00000 0.00000 -3.13730 D24 0.00596 -0.00000 -0.00000 0.00000 -0.00000 0.00596 D25 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D26 0.00680 -0.00000 -0.00000 0.00000 -0.00000 0.00680 D27 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13821 -0.00000 0.00000 -0.00000 0.00000 3.13821 D30 -0.92507 0.00000 -0.00000 0.00000 -0.00000 -0.92507 D31 1.24619 -0.00000 -0.00000 0.00000 -0.00000 1.24619 D32 -2.98929 0.00000 -0.00000 0.00000 -0.00000 -2.98929 D33 -2.99515 -0.00000 -0.00000 0.00000 -0.00000 -2.99515 D34 -0.82389 -0.00000 -0.00000 0.00000 -0.00000 -0.82389 D35 1.22381 0.00000 -0.00000 0.00000 -0.00000 1.22381 D36 1.17114 -0.00000 -0.00000 0.00000 -0.00000 1.17114 D37 -2.94078 -0.00000 -0.00000 0.00000 -0.00000 -2.94078 D38 -0.89308 0.00000 -0.00000 0.00000 -0.00000 -0.89308 D39 1.15736 -0.00000 -0.00000 0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 -0.00000 0.00000 -0.00000 -0.92727 D41 -3.02731 -0.00000 -0.00000 0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.11784 D61 1.06204 0.00000 -0.00000 0.00000 -0.00000 1.06204 D62 -1.02574 0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92644 0.00000 -0.00000 0.00000 -0.00000 1.92644 D64 -1.24650 0.00000 -0.00000 0.00000 -0.00000 -1.24650 D65 -2.17326 0.00000 -0.00000 0.00000 -0.00000 -2.17326 D66 0.93698 -0.00000 -0.00000 0.00000 -0.00000 0.93698 D67 -0.11123 0.00000 -0.00000 0.00000 -0.00000 -0.11123 D68 2.99901 -0.00000 -0.00000 0.00000 -0.00000 2.99901 D69 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 -0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12905 0.00000 -0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 0.00000 -0.00000 0.00000 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-0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D105 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D112 -0.00079 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.253118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712701 2.562050 2 9 0 -3.569346 -1.145735 1.730528 3 9 0 -7.009914 -1.112722 -1.440187 4 8 0 -0.873818 0.292714 -1.257321 5 7 0 -2.132573 2.040583 0.733051 6 7 0 1.550757 -1.017040 0.228913 7 7 0 -1.825387 2.744023 -0.379269 8 7 0 -3.487115 3.761009 0.754764 9 7 0 8.663349 0.924490 -1.671501 10 6 0 -1.561684 -0.208896 -0.138292 11 6 0 -0.886400 -1.561297 0.255626 12 6 0 -1.439529 0.801497 1.027127 13 6 0 -3.038334 -0.457150 -0.476495 14 6 0 -0.805039 -2.512118 -0.941769 15 6 0 0.478820 -1.382244 0.865490 16 6 0 -3.969024 -0.908916 0.460803 17 6 0 -3.519361 -0.240484 -1.770141 18 6 0 2.652610 -0.967565 1.054369 19 6 0 -5.304027 -1.136691 0.169121 20 6 0 -4.850816 -0.454906 -2.114224 21 6 0 -3.124149 2.658656 1.393104 22 6 0 2.404561 -1.314483 2.360296 23 6 0 -5.722118 -0.899994 -1.132132 24 6 0 3.949590 -0.565399 0.490613 25 6 0 -2.668003 3.763311 -0.322819 26 6 0 5.112967 -0.515727 1.274692 27 6 0 4.036608 -0.219842 -0.866626 28 6 0 6.325366 -0.133829 0.724848 29 6 0 5.244046 0.163654 -1.428425 30 6 0 6.398428 0.209031 -0.633952 31 6 0 7.646719 0.603349 -1.205792 32 1 0 -1.526320 -2.011771 1.020281 33 1 0 -0.381755 1.026959 1.184788 34 1 0 -1.860929 0.400196 1.948576 35 1 0 -0.152372 -2.098473 -1.711932 36 1 0 -1.796664 -2.676607 -1.370963 37 1 0 -0.403194 -3.478120 -0.625144 38 1 0 -1.073610 1.247796 -1.313391 39 1 0 -2.815780 0.099211 -2.521700 40 1 0 -5.988852 -1.485988 0.932571 41 1 0 -5.210549 -0.283201 -3.122444 42 1 0 -3.537393 2.281054 2.318047 43 1 0 3.087668 -1.359712 3.196361 44 1 0 -2.682512 4.530222 -1.085233 45 1 0 5.078417 -0.778052 2.326791 46 1 0 3.139457 -0.256462 -1.473987 47 1 0 7.217678 -0.099555 1.340665 48 1 0 5.299257 0.428743 -2.478954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610004 4.273436 6.297648 0.000000 5 N 5.074679 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337309 8.722393 3.130960 4.813537 7 N 5.929247 4.756349 6.548233 2.772251 1.351460 8 N 7.155190 5.003500 6.401654 4.786113 2.189776 9 N 9.352502 12.864621 15.806799 9.567039 11.116630 10 C 3.860802 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671429 2.970287 6.386005 2.407819 1.449870 13 C 5.017447 2.372146 4.139073 2.420148 2.919259 14 C 3.916601 4.080388 6.380220 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229542 1.352045 3.591979 3.738472 3.485142 17 C 6.259288 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261124 9.980393 4.400898 5.661287 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958077 3.845184 6.111464 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139845 5.872817 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642551 11.141736 5.201625 6.621377 25 C 7.071398 5.396979 6.623926 4.017142 2.090296 26 C 4.702047 8.717067 12.437492 6.550287 7.702334 27 C 4.977346 8.090304 11.097380 4.952538 6.762194 28 C 6.077175 9.997033 13.545305 7.479250 8.732975 29 C 6.294782 9.453537 12.320260 6.121617 7.912607 30 C 6.766916 10.333571 13.497432 7.299394 8.831832 31 C 8.191442 11.725246 14.758615 8.526353 10.072701 32 H 2.767060 2.329898 6.077170 3.305130 4.107508 33 H 3.269203 3.896046 7.443200 2.597141 2.072888 34 H 3.415755 2.314333 6.347021 3.356146 2.059651 35 H 4.385589 4.943071 6.933356 2.538687 5.199127 36 H 4.784633 3.886543 5.443207 3.111499 5.176060 37 H 3.822182 4.584074 7.064570 3.852315 5.940668 38 H 5.207297 4.606856 6.389665 0.977364 2.436768 39 H 6.469593 4.494351 4.497689 2.325363 3.850857 40 H 6.938579 2.570315 2.609957 5.841488 5.229474 41 H 8.361060 5.195079 2.599193 4.755796 5.453325 42 H 5.865779 3.476936 6.140068 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185400 6.699315 44 H 8.004481 6.397771 7.120057 4.610581 3.131595 45 H 4.432603 8.676090 12.666092 7.030043 7.904625 46 H 4.910277 7.487841 10.185482 4.056465 6.159686 47 H 6.775009 10.844648 14.532172 8.507392 9.611273 48 H 7.118727 9.942377 12.448729 6.294263 8.255126 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963220 2.254248 0.000000 9 N 7.613808 10.723532 12.710876 0.000000 10 C 3.236545 2.974447 4.501664 10.401278 0.000000 11 C 2.497332 4.452030 5.944729 10.054386 1.562104 12 C 3.589713 2.429041 3.609085 10.457814 1.547261 13 C 4.676626 3.424646 4.417043 11.843409 1.535092 14 C 3.025810 5.383729 7.030212 10.099166 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525708 4.317970 4.703918 12.941598 2.577641 17 C 5.505030 3.702885 4.731610 12.238681 2.548810 18 C 1.377645 5.990297 7.755346 6.865801 4.445030 19 C 6.856089 5.240382 5.256578 14.238116 3.867873 20 C 6.840060 4.732488 5.278703 13.591593 3.844895 21 C 6.059771 2.198949 1.324540 12.302204 3.606844 22 C 2.315221 6.470637 7.940415 7.774369 4.816260 23 C 7.400058 5.387966 5.502778 14.510732 4.332961 24 C 2.454968 6.712624 8.607681 5.395741 5.558485 25 C 6.399539 1.323683 1.353564 11.759140 4.127519 26 C 3.746239 7.842341 9.618847 4.833166 6.829468 27 C 2.831110 6.586728 8.665015 4.833638 5.645481 28 C 4.880871 8.714119 10.557246 3.511224 7.934494 29 C 4.216775 7.598415 9.692288 3.511352 6.936944 30 C 5.074219 8.609424 10.595709 2.591960 7.986471 31 C 6.468755 9.746097 11.737839 1.163423 9.305588 32 H 3.329288 4.966463 6.102476 10.940597 2.143339 33 H 2.970897 2.734713 4.159713 9.485925 2.161044 34 H 4.074973 3.303581 3.919787 11.141826 2.194439 35 H 2.799469 5.293840 7.179041 9.319704 2.834256 36 H 4.064357 5.510673 6.987077 11.066621 2.768446 37 H 3.256417 6.387343 7.988724 10.133116 3.502421 38 H 3.794138 1.917407 4.051976 9.748905 1.934172 39 H 5.280012 3.544844 4.959301 11.540118 2.710778 40 H 7.586881 6.078516 5.815607 15.075762 4.730490 41 H 7.581911 5.305508 5.861621 14.001743 4.714329 42 H 6.413360 3.228129 2.153288 12.907938 4.017074 43 H 3.359356 7.332386 8.683948 7.746088 5.836160 44 H 7.100680 2.103225 2.150503 11.919462 4.961067 45 H 4.111277 8.209159 9.820524 5.633536 7.105738 46 H 2.449962 5.903472 8.063427 5.652172 4.887439 47 H 5.847373 9.634372 11.394728 3.494536 8.903733 48 H 4.845006 7.780087 9.937870 3.494976 7.277210 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458242 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833919 5.829798 20 C 4.749409 4.804530 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943060 5.585594 7.055360 5.333660 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688167 8.337494 6.627298 4.732189 27 C 5.224458 5.883665 7.089663 5.357399 4.124228 28 C 7.366642 7.826864 9.445985 7.699126 5.980002 29 C 6.587402 7.148899 8.359987 6.632346 5.509921 30 C 7.549446 8.033914 9.461557 7.706448 6.310487 31 C 8.923876 9.358691 10.762290 9.011551 7.720853 32 H 1.094130 2.814615 2.635029 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134421 35 H 2.167635 4.191545 3.542460 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606962 6.468852 41 H 5.634106 5.711050 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408327 5.626690 43 H 4.947907 5.465521 7.199472 5.797010 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831379 8.593198 6.950218 4.863820 46 H 4.571836 5.323717 6.261019 4.574963 3.717462 47 H 8.306027 8.709618 10.421887 8.682969 6.876285 48 H 7.049862 7.605445 8.620329 6.947952 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308982 6.828994 4.544739 4.997699 22 C 6.662968 7.301153 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810366 1.470278 9.276808 9.178482 25 C 4.912883 4.341650 7.251672 5.585753 5.076136 26 C 9.126860 9.157722 2.511187 10.493886 10.524516 27 C 8.144141 7.609825 2.482894 9.442501 8.977642 28 C 10.326904 10.156525 3.780587 11.685775 11.535617 29 C 9.465741 8.779374 3.762907 10.747320 10.137020 30 C 10.484864 9.992774 4.273870 11.806919 11.365629 31 C 11.831736 11.212132 5.702388 13.139252 12.575116 32 H 2.737903 3.859550 4.307549 3.970051 4.827135 33 H 4.140081 4.492504 3.633525 5.471903 5.749079 34 H 2.893321 4.121859 4.800251 4.169340 5.116343 35 H 4.550017 3.846054 4.098695 5.568028 4.993849 36 H 3.346528 3.010270 5.347813 4.128534 3.849187 37 H 4.527167 4.637220 4.296695 5.489200 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803307 7.103981 4.406796 5.371739 43 H 7.581781 8.340963 2.220628 8.923814 9.593776 44 H 5.799100 4.891733 7.954061 6.368645 5.532798 45 H 9.238790 9.539163 2.745818 10.610339 10.881945 46 H 7.395918 6.665420 2.671193 8.646792 8.018338 47 H 11.250401 11.179490 4.655669 12.619083 12.558308 48 H 9.814915 8.872334 4.630205 11.040495 10.194992 21 22 23 24 25 21 C 0.000000 22 C 6.876621 0.000000 23 C 5.078410 8.855042 0.000000 24 C 7.826034 2.538496 9.812604 0.000000 25 C 2.091106 7.662506 5.632852 7.949336 0.000000 26 C 8.828409 3.025229 11.105834 1.403814 9.022511 27 C 8.041676 3.778206 9.786002 1.403238 7.817482 28 C 9.876126 4.409235 12.213814 2.425990 9.857280 29 C 9.176750 4.960038 11.021611 2.426899 8.762443 30 C 10.039377 5.218965 12.181370 2.803782 9.743196 31 C 11.268990 6.623842 13.453300 4.232318 10.823977 32 H 4.950247 4.211136 4.844962 5.688421 6.038123 33 H 3.197899 3.824621 6.131945 4.666694 3.871360 34 H 2.646679 4.615631 5.107841 6.067963 4.137770 35 H 6.411161 4.871918 5.726656 4.901797 6.528288 36 H 6.153642 5.781693 4.315389 6.398602 6.582581 37 H 7.009775 4.634400 5.932515 5.354959 7.593358 38 H 3.677003 5.670883 5.123913 5.636901 3.138652 39 H 4.687381 7.285902 3.372849 7.435454 4.275809 40 H 5.059317 8.515703 2.162761 9.990769 6.337127 41 H 5.779079 9.440015 2.145572 9.850988 5.538655 42 H 1.081144 6.945249 5.176468 8.215640 3.150730 43 H 7.614834 1.080596 9.826471 2.948715 8.470994 44 H 3.136871 8.480009 6.223235 8.510783 1.081498 45 H 8.942306 2.727341 11.341543 2.165877 9.362235 46 H 7.480032 4.044899 8.891485 2.147419 7.156140 47 H 10.703451 5.067721 13.198249 3.408812 10.743165 48 H 9.535152 5.902241 11.182585 3.410022 8.901994 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707883 5.028393 6.822348 6.262891 7.067369 34 H 7.065994 6.564355 8.294464 7.870246 8.655807 35 H 6.256901 4.668121 7.194360 5.858236 7.028485 36 H 7.707912 6.349576 8.765017 7.592232 8.719497 37 H 6.543178 5.512398 7.634152 6.767503 7.736745 38 H 6.934113 5.335531 7.797958 6.411035 7.574433 39 H 8.812251 7.056648 9.703346 8.133892 9.406237 40 H 11.149388 10.264019 12.389974 11.596276 12.600468 41 H 11.223363 9.518542 12.161468 10.600375 11.882897 42 H 9.150919 8.588487 10.278325 9.779218 10.570153 43 H 2.916669 4.325235 4.253687 5.325342 5.300320 44 H 9.581250 8.231492 10.303962 9.056214 10.066768 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387533 3.251304 0.000000 34 H 10.019316 2.606009 1.778809 0.000000 35 H 8.269332 3.059451 4.267544 4.749930 0.000000 36 H 9.998144 2.496626 4.717016 4.526609 1.776005 37 H 9.044149 2.473664 4.855106 4.877537 1.774104 38 H 8.744772 4.034321 2.601601 3.461029 3.493570 39 H 10.556972 4.320252 4.530259 4.581015 3.546728 40 H 13.959468 4.494256 6.149639 4.650775 6.436850 41 H 13.029539 5.807209 6.601971 6.115736 5.556070 42 H 11.845527 4.914973 3.579816 2.546501 6.846850 43 H 6.634569 5.142897 4.666854 5.398413 5.927476 44 H 11.051149 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844822 5.863081 7.048819 6.739136 46 H 4.596370 5.574222 4.595126 6.094998 3.779651 47 H 2.676302 8.956378 7.684056 9.112652 8.223848 48 H 2.676193 8.049178 6.786366 8.418558 6.057674 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173004 4.713257 2.411309 0.000000 40 H 4.929329 6.131448 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300651 42 H 6.420073 7.187049 4.508346 5.357640 4.703169 43 H 6.815524 5.592645 6.667323 8.347178 9.355422 44 H 7.266688 8.339096 3.662642 4.659941 7.155291 45 H 8.033968 6.786188 7.429834 9.305687 11.177186 46 H 5.498455 4.863125 4.476440 6.057149 9.519941 47 H 9.759739 8.564858 8.809360 10.753030 13.285375 48 H 7.824510 7.156685 6.530148 8.121838 11.946804 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485542 7.610391 0.000000 44 H 5.806051 4.167960 9.290768 0.000000 45 H 11.653406 9.142779 2.248903 10.002585 0.000000 46 H 8.511212 8.086954 4.799166 7.547105 4.298550 47 H 13.206586 11.058668 4.699850 11.195248 2.451375 48 H 10.553529 10.223926 6.348142 9.081477 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741631 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790988011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2352 2246. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000433 -0.000003148 -0.000002106 2 9 0.000000297 -0.000002302 -0.000000773 3 9 -0.000000154 0.000001460 -0.000000248 4 8 -0.000000196 0.000001485 0.000000606 5 7 0.000000025 -0.000001033 0.000002943 6 7 0.000000056 -0.000000235 -0.000001350 7 7 -0.000000175 0.000000381 0.000003726 8 7 -0.000000044 -0.000001110 0.000005261 9 7 -0.000000240 0.000002407 -0.000000001 10 6 -0.000000003 0.000000076 0.000000080 11 6 0.000000111 -0.000000376 -0.000001669 12 6 0.000000128 -0.000001373 0.000001306 13 6 -0.000000037 0.000000439 -0.000000007 14 6 -0.000000034 0.000001100 -0.000002852 15 6 0.000000178 -0.000001071 -0.000001656 16 6 0.000000092 -0.000000759 -0.000000438 17 6 -0.000000257 0.000002006 0.000000308 18 6 0.000000198 -0.000001213 -0.000001465 19 6 0.000000062 -0.000000449 -0.000000529 20 6 -0.000000283 0.000002373 0.000000257 21 6 0.000000069 -0.000001814 0.000003814 22 6 0.000000385 -0.000002834 -0.000001837 23 6 -0.000000127 0.000001133 -0.000000179 24 6 0.000000096 -0.000000469 -0.000001150 25 6 -0.000000199 0.000000252 0.000005129 26 6 0.000000220 -0.000001382 -0.000001246 27 6 -0.000000103 0.000001214 -0.000000742 28 6 0.000000120 -0.000000638 -0.000001035 29 6 -0.000000139 0.000001957 -0.000000390 30 6 -0.000000040 0.000001039 -0.000000572 31 6 -0.000000370 0.000001714 -0.000000155 32 1 0.000000228 -0.000001342 -0.000002145 33 1 0.000000124 -0.000001494 0.000001435 34 1 0.000000258 -0.000002499 0.000000879 35 1 -0.000000158 0.000002074 -0.000002447 36 1 -0.000000088 0.000001586 -0.000002922 37 1 0.000000053 0.000000727 -0.000004107 38 1 -0.000000240 0.000001547 0.000001806 39 1 -0.000000366 0.000002958 0.000000642 40 1 0.000000194 -0.000001418 -0.000000854 41 1 -0.000000433 0.000003600 0.000000515 42 1 0.000000240 -0.000003031 0.000003434 43 1 0.000000516 -0.000003831 -0.000001992 44 1 -0.000000344 0.000001199 0.000006072 45 1 0.000000360 -0.000002681 -0.000001560 46 1 -0.000000209 0.000001916 -0.000000650 47 1 0.000000178 -0.000001379 -0.000001035 48 1 -0.000000385 0.000003239 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000014 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 22 23 24 25 26 27 107 DE= 2.23D-11 DEPred=-2.25D-12 R=-9.89D+00 Trust test=-9.89D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00053 0.00228 0.00321 0.00331 0.00473 Eigenvalues --- 0.00553 0.00993 0.01222 0.01445 0.01496 Eigenvalues --- 0.01796 0.01847 0.01993 0.02045 0.02062 Eigenvalues --- 0.02128 0.02146 0.02158 0.02171 0.02175 Eigenvalues --- 0.02189 0.02203 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02352 0.02476 Eigenvalues --- 0.02507 0.02853 0.02932 0.03882 0.04413 Eigenvalues --- 0.04776 0.04922 0.05198 0.05547 0.05601 Eigenvalues --- 0.05671 0.05892 0.05982 0.06390 0.06836 Eigenvalues --- 0.06990 0.08101 0.09180 0.09253 0.12280 Eigenvalues --- 0.13166 0.13551 0.14850 0.15718 0.15924 Eigenvalues --- 0.15996 0.16005 0.16007 0.16009 0.16014 Eigenvalues --- 0.16065 0.16085 0.16251 0.16322 0.17186 Eigenvalues --- 0.17800 0.18624 0.19599 0.20475 0.21854 Eigenvalues --- 0.22504 0.22724 0.23047 0.23709 0.23902 Eigenvalues --- 0.23936 0.24295 0.24822 0.24980 0.24994 Eigenvalues --- 0.25072 0.25900 0.25951 0.26469 0.27020 Eigenvalues --- 0.27749 0.28520 0.29183 0.30346 0.30685 Eigenvalues --- 0.31706 0.32758 0.33457 0.34399 0.34446 Eigenvalues --- 0.34509 0.34549 0.34716 0.34811 0.35127 Eigenvalues --- 0.35366 0.35403 0.35464 0.35486 0.35508 Eigenvalues --- 0.35594 0.35755 0.35841 0.35939 0.36279 Eigenvalues --- 0.37688 0.41207 0.41864 0.41953 0.42424 Eigenvalues --- 0.42812 0.43429 0.44166 0.45349 0.45708 Eigenvalues --- 0.46402 0.46768 0.47349 0.47533 0.47692 Eigenvalues --- 0.47896 0.48745 0.50102 0.50774 0.51963 Eigenvalues --- 0.52826 0.54281 0.55307 0.56501 0.60783 Eigenvalues --- 0.61578 0.64977 1.25660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.70548398D-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= 5.29598307D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 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-0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.027055D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712717 2.562049 2 9 0 -3.569344 -1.145725 1.730533 3 9 0 -7.009918 -1.112716 -1.440174 4 8 0 -0.873818 0.292702 -1.257329 5 7 0 -2.132562 2.040584 0.733039 6 7 0 1.550754 -1.017043 0.228915 7 7 0 -1.825378 2.744016 -0.379286 8 7 0 -3.487097 3.761015 0.754749 9 7 0 8.663338 0.924523 -1.671491 10 6 0 -1.561682 -0.208901 -0.138296 11 6 0 -0.886403 -1.561303 0.255627 12 6 0 -1.439522 0.801497 1.027119 13 6 0 -3.038334 -0.457152 -0.476494 14 6 0 -0.805043 -2.512128 -0.941765 15 6 0 0.478818 -1.382251 0.865491 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519364 -0.240492 -1.770140 18 6 0 2.652608 -0.967572 1.054370 19 6 0 -5.304028 -1.136682 0.169131 20 6 0 -4.850820 -0.454911 -2.114219 21 6 0 -3.124133 2.658664 1.393093 22 6 0 2.404560 -1.314498 2.360296 23 6 0 -5.722122 -0.899991 -1.132123 24 6 0 3.949587 -0.565400 0.490616 25 6 0 -2.667989 3.763308 -0.322838 26 6 0 5.112969 -0.515751 1.274689 27 6 0 4.036598 -0.219813 -0.866616 28 6 0 6.325366 -0.133844 0.724847 29 6 0 5.244034 0.163691 -1.428413 30 6 0 6.398421 0.209046 -0.633946 31 6 0 7.646710 0.603373 -1.205783 32 1 0 -1.526323 -2.011773 1.020283 33 1 0 -0.381746 1.026956 1.184776 34 1 0 -1.860921 0.400201 1.948570 35 1 0 -0.152375 -2.098487 -1.711929 36 1 0 -1.796669 -2.676615 -1.370960 37 1 0 -0.403201 -3.478130 -0.625137 38 1 0 -1.073608 1.247783 -1.313402 39 1 0 -2.815783 0.099197 -2.521702 40 1 0 -5.988853 -1.485973 0.932584 41 1 0 -5.210555 -0.283210 -3.122439 42 1 0 -3.537375 2.281069 2.318040 43 1 0 3.087668 -1.359729 3.196361 44 1 0 -2.682499 4.530215 -1.085256 45 1 0 5.078424 -0.778101 2.326782 46 1 0 3.139443 -0.256417 -1.473972 47 1 0 7.217681 -0.099588 1.340660 48 1 0 5.299241 0.428804 -2.478937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074689 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337305 8.722393 3.130959 4.813527 7 N 5.929258 4.756347 6.548231 2.772250 1.351460 8 N 7.155199 5.003500 6.401658 4.786114 2.189777 9 N 9.352502 12.864610 15.806796 9.567030 11.116601 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261119 9.980392 4.400900 5.661281 19 C 6.536949 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660826 21 C 5.958086 3.845185 6.111468 4.205524 1.341979 22 C 1.711924 6.009377 10.154639 5.139850 5.872819 23 C 7.497995 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141735 5.201623 6.621364 25 C 7.071409 5.396978 6.623927 4.017142 2.090296 26 C 4.702047 8.717064 12.437493 6.550292 7.702334 27 C 4.977346 8.090293 11.097377 4.952526 6.762161 28 C 6.077175 9.997029 13.545306 7.479251 8.732969 29 C 6.294782 9.453526 12.320256 6.121603 7.912571 30 C 6.766916 10.333562 13.497430 7.299388 8.831809 31 C 8.191442 11.725236 14.758613 8.526345 10.072674 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269214 3.896045 7.443200 2.597140 2.072888 34 H 3.415762 2.314332 6.347021 3.356146 2.059651 35 H 4.385585 4.943074 6.933361 2.538686 5.199127 36 H 4.784630 3.886549 5.443210 3.111496 5.176060 37 H 3.822174 4.584077 7.064572 3.852314 5.940668 38 H 5.207306 4.606856 6.389664 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850859 40 H 6.938577 2.570315 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865786 3.476938 6.140074 4.881741 2.131563 43 H 2.446002 6.819842 11.113942 6.185406 6.699319 44 H 8.004492 6.397769 7.120056 4.610581 3.131595 45 H 4.432604 8.676091 12.666095 7.030054 7.904640 46 H 4.910276 7.487827 10.185476 4.056443 6.159639 47 H 6.775010 10.844645 14.532173 8.507397 9.611274 48 H 7.118727 9.942362 12.448723 6.294243 8.255078 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963210 2.254248 0.000000 9 N 7.613807 10.723503 12.710838 0.000000 10 C 3.236541 2.974447 4.501665 10.401268 0.000000 11 C 2.497332 4.452029 5.944729 10.054385 1.562104 12 C 3.589704 2.429041 3.609086 10.457792 1.547261 13 C 4.676624 3.424645 4.417045 11.843402 1.535092 14 C 3.025814 5.383727 7.030214 10.099174 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317968 4.703920 12.941590 2.577641 17 C 5.505030 3.702885 4.731614 12.238677 2.548810 18 C 1.377645 5.990293 7.755339 6.865801 4.445028 19 C 6.856087 5.240381 5.256580 14.238109 3.867873 20 C 6.840060 4.732487 5.278708 13.591590 3.844895 21 C 6.059761 2.198949 1.324540 12.302170 3.606845 22 C 2.315221 6.470642 7.940417 7.774370 4.816262 23 C 7.400057 5.387965 5.502782 14.510728 4.332961 24 C 2.454968 6.712614 8.607666 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759105 4.127519 26 C 3.746239 7.842344 9.618846 4.833165 6.829469 27 C 2.831109 6.586694 8.664976 4.833638 5.645468 28 C 4.880871 8.714115 10.557236 3.511223 7.934493 29 C 4.216774 7.598377 9.692244 3.511351 6.936931 30 C 5.074219 8.609402 10.595680 2.591960 7.986463 31 C 6.468754 9.746071 11.737804 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940598 2.143339 33 H 2.970886 2.734714 4.159713 9.485900 2.161044 34 H 4.074964 3.303581 3.919787 11.141804 2.194439 35 H 2.799472 5.293838 7.179042 9.319711 2.834256 36 H 4.064360 5.510670 6.987079 11.066628 2.768446 37 H 3.256424 6.387342 7.988725 10.133131 3.502421 38 H 3.794135 1.917406 4.051976 9.748889 1.934172 39 H 5.280013 3.544844 4.959305 11.540114 2.710778 40 H 7.586879 6.078514 5.815608 15.075755 4.730490 41 H 7.581912 5.305508 5.861626 14.001742 4.714329 42 H 6.413349 3.228129 2.153288 12.907903 4.017075 43 H 3.359356 7.332393 8.683952 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919426 4.961067 45 H 4.111277 8.209178 9.820541 5.633535 7.105745 46 H 2.449961 5.903422 8.063374 5.652172 4.887420 47 H 5.847372 9.634377 11.394728 3.494535 8.903734 48 H 4.845006 7.780034 9.937811 3.494976 7.277192 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439541 22 C 3.914202 4.586039 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943060 5.585583 7.055357 5.333664 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174473 6.688166 8.337495 6.627296 4.732190 27 C 5.224458 5.883638 7.089654 5.357410 4.124228 28 C 7.366641 7.826858 9.445984 7.699127 5.980002 29 C 6.587401 7.148871 8.359978 6.632358 5.509920 30 C 7.549446 8.033896 9.461552 7.706454 6.310486 31 C 8.923875 9.358671 10.762283 9.011558 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944149 6.408330 5.626687 43 H 4.947907 5.465524 7.199473 5.797008 3.498508 44 H 6.490803 4.462114 5.036967 7.289721 6.982592 45 H 6.362566 6.831389 8.593203 6.950211 4.863820 46 H 4.571835 5.323679 6.261006 4.574981 3.717461 47 H 8.306027 8.709617 10.421888 8.682967 6.876285 48 H 7.049862 7.605409 8.620316 6.947968 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828986 4.544742 4.997703 22 C 6.662966 7.301155 1.373800 8.015930 8.567421 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810365 1.470278 9.276805 9.178482 25 C 4.912883 4.341651 7.251668 5.585753 5.076137 26 C 9.126860 9.157724 2.511187 10.493885 10.524518 27 C 8.144132 7.609819 2.482893 9.442495 8.977638 28 C 10.326902 10.156526 3.780587 11.685773 11.535619 29 C 9.465732 8.779367 3.762906 10.747313 10.137015 30 C 10.484857 9.992771 4.273870 11.806914 11.365627 31 C 11.831729 11.212128 5.702387 13.139246 12.575113 32 H 2.737901 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800244 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103971 4.406801 5.371745 43 H 7.581779 8.340964 2.220628 8.923812 9.593776 44 H 5.799099 4.891733 7.954058 6.368644 5.532799 45 H 9.238793 9.539170 2.745818 10.610342 10.881950 46 H 7.395906 6.665409 2.671192 8.646783 8.018330 47 H 11.250401 11.179493 4.655669 12.619083 12.558311 48 H 9.814902 8.872324 4.630205 11.040485 10.194984 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078414 8.855041 0.000000 24 C 7.826018 2.538496 9.812603 0.000000 25 C 2.091106 7.662511 5.632852 7.949323 0.000000 26 C 8.828407 3.025230 11.105835 1.403814 9.022513 27 C 8.041640 3.778206 9.785997 1.403238 7.817445 28 C 9.876116 4.409235 12.213814 2.425990 9.857275 29 C 9.176710 4.960038 11.021605 2.426899 8.762400 30 C 10.039350 5.218965 12.181367 2.803782 9.743170 31 C 11.268959 6.623842 13.453297 4.232318 10.823946 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824624 6.131945 4.666680 3.871360 34 H 2.646679 4.615630 5.107841 6.067951 4.137770 35 H 6.411162 4.871916 5.726661 4.901801 6.528287 36 H 6.153645 5.781691 4.315393 6.398605 6.582581 37 H 7.009776 4.634397 5.932516 5.354966 7.593357 38 H 3.677003 5.670890 5.123912 5.636897 3.138651 39 H 4.687384 7.285905 3.372849 7.435454 4.275811 40 H 5.059319 8.515700 2.162760 9.990765 6.337126 41 H 5.779084 9.440016 2.145572 9.850990 5.538656 42 H 1.081144 6.945248 5.176474 8.215623 3.150730 43 H 7.614835 1.080596 9.826470 2.948715 8.471001 44 H 3.136871 8.480015 6.223234 8.510772 1.081498 45 H 8.942319 2.727342 11.341546 2.165877 9.362254 46 H 7.479983 4.044898 8.891478 2.147419 7.156086 47 H 10.703449 5.067722 13.198250 3.408812 10.743169 48 H 9.535099 5.902241 11.182577 3.410022 8.901934 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707882 5.028360 6.822341 6.262858 7.067347 34 H 7.065991 6.564330 8.294456 7.870219 8.655788 35 H 6.256899 4.668133 7.194360 5.858247 7.028491 36 H 7.707911 6.349586 8.765018 7.592242 8.719503 37 H 6.543177 5.512418 7.634155 6.767524 7.736757 38 H 6.934119 5.335510 7.797959 6.411013 7.574421 39 H 8.812256 7.056643 9.703349 8.133886 9.406235 40 H 11.149386 10.264012 12.389971 11.596269 12.600463 41 H 11.223366 9.518539 12.161471 10.600372 11.882897 42 H 9.150913 8.588452 10.278312 9.779179 10.570125 43 H 2.916670 4.325235 4.253689 5.325342 5.300321 44 H 9.581254 8.231454 10.303958 9.056171 10.066742 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387509 3.251305 0.000000 34 H 10.019295 2.606011 1.778809 0.000000 35 H 8.269338 3.059451 4.267541 4.749930 0.000000 36 H 9.998150 2.496627 4.717015 4.526611 1.776005 37 H 9.044163 2.473664 4.855105 4.877537 1.774104 38 H 8.744758 4.034321 2.601602 3.461029 3.493569 39 H 10.556969 4.320250 4.530260 4.581015 3.546730 40 H 13.959461 4.494255 6.149639 4.650774 6.436855 41 H 13.029538 5.807206 6.601971 6.115736 5.556074 42 H 11.845494 4.914976 3.579815 2.546501 6.846852 43 H 6.634569 5.142897 4.666859 5.398413 5.927474 44 H 11.051117 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844821 5.863094 7.048827 6.739130 46 H 4.596370 5.574223 4.595080 6.094964 3.779671 47 H 2.676302 8.956378 7.684055 9.112649 8.223845 48 H 2.676193 8.049179 6.786324 8.418525 6.057690 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929336 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420078 7.187051 4.508347 5.357645 4.703173 43 H 6.815523 5.592641 6.667331 8.347181 9.355418 44 H 7.266686 8.339095 3.662641 4.659943 7.155290 45 H 8.033963 6.786177 7.429849 9.305695 11.177187 46 H 5.498470 4.863156 4.476405 6.057138 9.519932 47 H 9.759737 8.564856 8.809366 10.753035 13.285373 48 H 7.824524 7.156714 6.530115 8.121827 11.946795 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485543 7.610390 0.000000 44 H 5.806052 4.167960 9.290776 0.000000 45 H 11.653412 9.142789 2.248905 10.002607 0.000000 46 H 8.511206 8.086908 4.799166 7.547050 4.298550 47 H 13.206590 11.058663 4.699851 11.195254 2.451375 48 H 10.553523 10.223876 6.348142 9.081415 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794466068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2432 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2427 763. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000497 -0.000003128 -0.000002130 2 9 0.000000274 -0.000002296 -0.000000813 3 9 -0.000000192 0.000001453 -0.000000266 4 8 -0.000000185 0.000001480 0.000000599 5 7 -0.000000068 -0.000001059 0.000003065 6 7 0.000000045 -0.000000254 -0.000001435 7 7 -0.000000103 0.000000339 0.000003741 8 7 0.000000014 -0.000001177 0.000005211 9 7 -0.000000353 0.000002362 0.000000049 10 6 -0.000000042 0.000000091 0.000000068 11 6 0.000000111 -0.000000392 -0.000001666 12 6 0.000000117 -0.000001331 0.000001282 13 6 -0.000000103 0.000000409 0.000000026 14 6 -0.000000042 0.000001092 -0.000002860 15 6 0.000000128 -0.000001067 -0.000001613 16 6 0.000000132 -0.000000742 -0.000000469 17 6 -0.000000212 0.000002012 0.000000360 18 6 0.000000201 -0.000001231 -0.000001319 19 6 0.000000107 -0.000000451 -0.000000503 20 6 -0.000000281 0.000002385 0.000000219 21 6 0.000000126 -0.000001853 0.000003774 22 6 0.000000356 -0.000002837 -0.000001819 23 6 -0.000000122 0.000001118 -0.000000133 24 6 0.000000078 -0.000000460 -0.000001158 25 6 -0.000000312 0.000000394 0.000005155 26 6 0.000000273 -0.000001377 -0.000001203 27 6 -0.000000126 0.000001216 -0.000000785 28 6 0.000000092 -0.000000669 -0.000000909 29 6 -0.000000241 0.000001945 -0.000000461 30 6 -0.000000192 0.000000984 -0.000000498 31 6 0.000000028 0.000001847 -0.000000340 32 1 0.000000247 -0.000001340 -0.000002148 33 1 0.000000137 -0.000001497 0.000001438 34 1 0.000000263 -0.000002490 0.000000866 35 1 -0.000000156 0.000002075 -0.000002450 36 1 -0.000000081 0.000001587 -0.000002919 37 1 0.000000054 0.000000724 -0.000004108 38 1 -0.000000238 0.000001551 0.000001797 39 1 -0.000000365 0.000002970 0.000000637 40 1 0.000000193 -0.000001423 -0.000000858 41 1 -0.000000443 0.000003603 0.000000504 42 1 0.000000244 -0.000003021 0.000003407 43 1 0.000000508 -0.000003825 -0.000002025 44 1 -0.000000330 0.000001183 0.000006077 45 1 0.000000344 -0.000002672 -0.000001567 46 1 -0.000000209 0.000001908 -0.000000658 47 1 0.000000199 -0.000001368 -0.000001034 48 1 -0.000000370 0.000003231 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000026 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 22 23 24 25 26 27 108 Trust test= 0.00D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00058 0.00226 0.00322 0.00331 0.00466 Eigenvalues --- 0.00555 0.00992 0.01214 0.01444 0.01494 Eigenvalues --- 0.01796 0.01848 0.01993 0.02044 0.02062 Eigenvalues --- 0.02128 0.02146 0.02158 0.02170 0.02174 Eigenvalues --- 0.02189 0.02202 0.02206 0.02229 0.02236 Eigenvalues --- 0.02260 0.02268 0.02279 0.02353 0.02475 Eigenvalues --- 0.02507 0.02857 0.02919 0.03877 0.04282 Eigenvalues --- 0.04775 0.04919 0.05194 0.05545 0.05598 Eigenvalues --- 0.05671 0.05903 0.05984 0.06397 0.06839 Eigenvalues --- 0.06960 0.08106 0.09204 0.09248 0.12246 Eigenvalues --- 0.13136 0.13390 0.14840 0.15721 0.15923 Eigenvalues --- 0.15996 0.16005 0.16006 0.16010 0.16014 Eigenvalues --- 0.16064 0.16084 0.16243 0.16323 0.17209 Eigenvalues --- 0.17785 0.18577 0.19542 0.20486 0.21849 Eigenvalues --- 0.22502 0.22725 0.23052 0.23698 0.23890 Eigenvalues --- 0.23943 0.24293 0.24820 0.24977 0.25009 Eigenvalues --- 0.25072 0.25890 0.25975 0.26459 0.27051 Eigenvalues --- 0.27747 0.28519 0.29161 0.30255 0.30779 Eigenvalues --- 0.31703 0.32768 0.33440 0.34374 0.34444 Eigenvalues --- 0.34509 0.34546 0.34714 0.34810 0.35119 Eigenvalues --- 0.35365 0.35403 0.35464 0.35485 0.35509 Eigenvalues --- 0.35594 0.35740 0.35851 0.35938 0.36275 Eigenvalues --- 0.37747 0.41205 0.41778 0.41950 0.42408 Eigenvalues --- 0.42829 0.43422 0.44169 0.45331 0.45701 Eigenvalues --- 0.46399 0.46771 0.47368 0.47534 0.47699 Eigenvalues --- 0.47914 0.48742 0.50166 0.50728 0.51983 Eigenvalues --- 0.52791 0.54230 0.55301 0.56485 0.60759 Eigenvalues --- 0.61535 0.64883 1.25693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-9.42182367D-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= 5.84486778D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007479 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 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0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 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0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.427310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712673 2.562045 2 9 0 -3.569349 -1.145764 1.730513 3 9 0 -7.009907 -1.112727 -1.440212 4 8 0 -0.873821 0.292744 -1.257307 5 7 0 -2.132595 2.040580 0.733083 6 7 0 1.550763 -1.017034 0.228903 7 7 0 -1.825408 2.744037 -0.379225 8 7 0 -3.487150 3.760995 0.754813 9 7 0 8.663376 0.924418 -1.671517 10 6 0 -1.561687 -0.208884 -0.138287 11 6 0 -0.886396 -1.561287 0.255617 12 6 0 -1.439544 0.801495 1.027145 13 6 0 -3.038335 -0.457143 -0.476498 14 6 0 -0.805029 -2.512094 -0.941789 15 6 0 0.478824 -1.382230 0.865482 16 6 0 -3.969025 -0.908929 0.460791 17 6 0 -3.519360 -0.240462 -1.770143 18 6 0 2.652613 -0.967550 1.054362 19 6 0 -5.304025 -1.136709 0.169102 20 6 0 -4.850812 -0.454887 -2.114233 21 6 0 -3.124179 2.658635 1.393139 22 6 0 2.404561 -1.314456 2.360291 23 6 0 -5.722114 -0.899996 -1.132149 24 6 0 3.949598 -0.565397 0.490604 25 6 0 -2.668032 3.763318 -0.322766 26 6 0 5.112955 -0.515637 1.274707 27 6 0 4.036640 -0.219943 -0.866659 28 6 0 6.325359 -0.133757 0.724862 29 6 0 5.244083 0.163533 -1.428460 30 6 0 6.398446 0.208995 -0.633964 31 6 0 7.646743 0.603293 -1.205805 32 1 0 -1.526311 -2.011772 1.020267 33 1 0 -0.381772 1.026963 1.184813 34 1 0 -1.860945 0.400179 1.948588 35 1 0 -0.152366 -2.098437 -1.711948 36 1 0 -1.796654 -2.676585 -1.370984 37 1 0 -0.403178 -3.478097 -0.625174 38 1 0 -1.073618 1.247825 -1.313365 39 1 0 -2.815778 0.099249 -2.521694 40 1 0 -5.988851 -1.486021 0.932544 41 1 0 -5.210544 -0.283170 -3.122451 42 1 0 -3.537426 2.281017 2.318074 43 1 0 3.087668 -1.359684 3.196357 44 1 0 -2.682543 4.530240 -1.085169 45 1 0 5.078384 -0.777873 2.326828 46 1 0 3.139504 -0.256629 -1.474039 47 1 0 7.217655 -0.099414 1.340698 48 1 0 5.299314 0.428540 -2.479009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436861 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.609990 4.273436 6.297648 0.000000 5 N 5.074655 3.634819 6.201188 2.932762 0.000000 6 N 2.562362 5.337317 8.722395 3.130965 4.813556 7 N 5.929222 4.756352 6.548234 2.772253 1.351461 8 N 7.155165 5.003502 6.401651 4.786114 2.189776 9 N 9.352502 12.864643 15.806812 9.567064 11.116696 10 C 3.860790 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369807 2.393016 3.841149 12 C 3.671408 2.970288 6.386004 2.407819 1.449870 13 C 5.017442 2.372146 4.139073 2.420148 2.919259 14 C 3.916611 4.080383 6.380217 2.823367 5.029360 15 C 1.749877 4.146312 7.840278 3.023478 4.307281 16 C 5.229539 1.352045 3.591979 3.738472 3.485142 17 C 6.259283 3.616166 3.612980 2.747032 3.659563 18 C 2.537943 6.261131 9.980395 4.400897 5.661297 19 C 6.536951 2.333921 2.345315 4.868746 4.524511 20 C 7.405376 4.111147 2.355579 4.136391 4.660822 21 C 5.958054 3.845185 6.111460 4.205523 1.341979 22 C 1.711924 6.009383 10.154641 5.139835 5.872807 23 C 7.497995 3.590214 1.341107 4.994421 5.001072 24 C 3.979020 7.642563 11.141740 5.201631 6.621403 25 C 7.071373 5.396982 6.623926 4.017144 2.090296 26 C 4.702045 8.717065 12.437487 6.550272 7.702311 27 C 4.977347 8.090335 11.097397 4.952583 6.762292 28 C 6.077173 9.997037 13.545303 7.479243 8.732972 29 C 6.294783 9.453569 12.320279 6.121661 7.912709 30 C 6.766916 10.333590 13.497442 7.299413 8.831885 31 C 8.191442 11.725267 14.758627 8.526376 10.072762 32 H 2.767062 2.329898 6.077176 3.305130 4.107506 33 H 3.269175 3.896047 7.443199 2.597141 2.072888 34 H 3.415736 2.314334 6.347020 3.356146 2.059650 35 H 4.385597 4.943066 6.933350 2.538689 5.199129 36 H 4.784641 3.886534 5.443202 3.111504 5.176059 37 H 3.822200 4.584069 7.064569 3.852316 5.940668 38 H 5.207278 4.606858 6.389666 0.977364 2.436768 39 H 6.469586 4.494351 4.497689 2.325363 3.850854 40 H 6.938581 2.570314 2.609957 5.841488 5.229474 41 H 8.361058 5.195079 2.599193 4.755797 5.453321 42 H 5.865758 3.476935 6.140061 4.881739 2.131563 43 H 2.446002 6.819849 11.113946 6.185389 6.699303 44 H 8.004455 6.397774 7.120058 4.610583 3.131595 45 H 4.432599 8.676072 12.666077 7.030006 7.904550 46 H 4.910280 7.487886 10.185509 4.056545 6.159836 47 H 6.775007 10.844642 14.532164 8.507373 9.611241 48 H 7.118729 9.942419 12.448756 6.294330 8.255270 6 7 8 9 10 6 N 0.000000 7 N 5.090580 0.000000 8 N 6.963240 2.254247 0.000000 9 N 7.613810 10.723602 12.710961 0.000000 10 C 3.236554 2.974449 4.501664 10.401302 0.000000 11 C 2.497332 4.452031 5.944729 10.054388 1.562105 12 C 3.589732 2.429041 3.609085 10.457863 1.547261 13 C 4.676632 3.424648 4.417042 11.843430 1.535092 14 C 3.025803 5.383732 7.030212 10.099150 2.554001 15 C 1.299097 4.887214 6.495688 8.873775 2.558902 16 C 5.525714 4.317972 4.703918 12.941618 2.577641 17 C 5.505033 3.702886 4.731606 12.238698 2.548810 18 C 1.377645 5.990303 7.755357 6.865802 4.445032 19 C 6.856093 5.240384 5.256576 14.238133 3.867873 20 C 6.840062 4.732488 5.278699 13.591607 3.844895 21 C 6.059792 2.198949 1.324540 12.302280 3.606843 22 C 2.315221 6.470622 7.940404 7.774368 4.816255 23 C 7.400061 5.387968 5.502775 14.510746 4.332961 24 C 2.454969 6.712648 8.607711 5.395742 5.558495 25 C 6.399557 1.323683 1.353564 11.759222 4.127520 26 C 3.746240 7.842311 9.618818 4.833166 6.829458 27 C 2.831111 6.586833 8.665128 4.833638 5.645521 28 C 4.880873 8.714109 10.557240 3.511224 7.934492 29 C 4.216777 7.598527 9.692412 3.511351 6.936984 30 C 5.074221 8.609478 10.595773 2.591960 7.986491 31 C 6.468757 9.746161 11.737916 1.163423 9.305611 32 H 3.329287 4.966464 6.102475 10.940597 2.143340 33 H 2.970922 2.734711 4.159712 9.485981 2.161044 34 H 4.074992 3.303581 3.919786 11.141872 2.194438 35 H 2.799462 5.293844 7.179042 9.319689 2.834256 36 H 4.064351 5.510677 6.987075 11.066607 2.768446 37 H 3.256404 6.387346 7.988724 10.133084 3.502421 38 H 3.794147 1.917409 4.051977 9.748945 1.934172 39 H 5.280014 3.544843 4.959297 11.540134 2.710778 40 H 7.586886 6.078519 5.815606 15.075779 4.730490 41 H 7.581912 5.305508 5.861615 14.001755 4.714329 42 H 6.413380 3.228129 2.153288 12.908012 4.017072 43 H 3.359356 7.332369 8.683935 7.746086 5.836154 44 H 7.100698 2.103225 2.150503 11.919549 4.961069 45 H 4.111277 8.209075 9.820434 5.633536 7.105708 46 H 2.449964 5.903640 8.063599 5.652171 4.887505 47 H 5.847374 9.634331 11.394686 3.494536 8.903720 48 H 4.845008 7.780250 9.938049 3.494976 7.277268 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530068 0.000000 14 C 1.531155 3.906300 3.070337 0.000000 15 C 1.505929 2.911173 3.876481 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814215 4.491230 17 C 3.575021 3.638149 1.397087 3.635116 4.922969 18 C 3.676289 4.458252 5.915314 4.280832 2.221035 19 C 4.438829 4.407616 2.451930 4.833914 5.829800 20 C 4.749411 4.804529 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634693 6.129175 5.439545 22 C 3.914202 4.586030 6.197376 4.758103 2.438752 23 C 5.074187 5.089011 2.797976 5.178110 6.532589 24 C 4.943060 5.585617 7.055367 5.333654 3.585250 25 C 5.644481 3.479057 4.239464 6.575315 6.147463 26 C 6.174474 6.688151 8.337485 6.627310 4.732190 27 C 5.224460 5.883742 7.089693 5.357365 4.124230 28 C 7.366643 7.826863 9.445983 7.699133 5.980002 29 C 6.587404 7.148977 8.360019 6.632315 5.509923 30 C 7.549448 8.033955 9.461573 7.706435 6.310488 31 C 8.923878 9.358737 10.762309 9.011537 7.720854 32 H 1.094130 2.814613 2.635032 2.149473 2.107332 33 H 2.795905 1.092967 3.466966 4.150483 2.578141 34 H 2.768257 1.089811 2.828832 4.236811 3.134425 35 H 2.167635 4.191547 3.542456 1.090975 2.748545 36 H 2.172163 4.239763 2.695885 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787770 3.751619 39 H 3.767406 3.870585 2.131180 3.654904 4.951984 40 H 5.147712 5.092923 3.427759 5.606956 6.468855 41 H 5.634108 5.711049 3.427801 5.397402 7.034233 42 H 5.103430 2.873429 3.944142 6.408324 5.626693 43 H 4.947907 5.465512 7.199469 5.797016 3.498508 44 H 6.490805 4.462114 5.036969 7.289725 6.982591 45 H 6.362566 6.831322 8.593173 6.950247 4.863818 46 H 4.571839 5.323836 6.261069 4.574905 3.717466 47 H 8.306029 8.709595 10.421876 8.682986 6.876285 48 H 7.049865 7.605552 8.620375 6.947905 6.140165 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648448 6.826400 0.000000 19 C 1.385349 2.783695 8.007521 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782929 4.308977 6.829006 4.544737 4.997693 22 C 6.662969 7.301149 1.373800 8.015934 8.567419 23 C 2.368726 2.386241 8.655718 1.387114 1.386282 24 C 7.926127 7.810370 1.470278 9.276815 9.178486 25 C 4.912885 4.341649 7.251680 5.585755 5.076134 26 C 9.126856 9.157712 2.511187 10.493882 10.524507 27 C 8.144169 7.609851 2.482894 9.442525 8.977663 28 C 10.326905 10.156521 3.780587 11.685775 11.535613 29 C 9.465770 8.779402 3.762907 10.747345 10.137043 30 C 10.484880 9.992787 4.273870 11.806933 11.365639 31 C 11.831754 11.212147 5.702388 13.139268 12.575128 32 H 2.737905 3.859555 4.307548 3.970055 4.827141 33 H 4.140081 4.492503 3.633537 5.471903 5.749079 34 H 2.893321 4.121858 4.800264 4.169340 5.116342 35 H 4.550012 3.846050 4.098693 5.568021 4.993845 36 H 3.346520 3.010271 5.347811 4.128526 3.849187 37 H 4.527163 4.637221 4.296690 5.489196 5.580192 38 H 4.022760 2.899189 4.939516 5.077406 4.219930 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657861 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716388 4.803301 7.103996 4.406791 5.371732 43 H 7.581782 8.340959 2.220628 8.923817 9.593774 44 H 5.799102 4.891733 7.954067 6.368647 5.532798 45 H 9.238770 9.539139 2.745817 10.610323 10.881924 46 H 7.395961 6.665463 2.671195 8.646828 8.018373 47 H 11.250394 11.179477 4.655669 12.619076 12.558296 48 H 9.814956 8.872376 4.630205 11.040529 10.195026 21 22 23 24 25 21 C 0.000000 22 C 6.876613 0.000000 23 C 5.078406 8.855042 0.000000 24 C 7.826064 2.538495 9.812609 0.000000 25 C 2.091106 7.662492 5.632852 7.949362 0.000000 26 C 8.828386 3.025227 11.105828 1.403814 9.022479 27 C 8.041780 3.778207 9.786022 1.403238 7.817596 28 C 9.876124 4.409233 12.213813 2.425990 9.857271 29 C 9.176861 4.960038 11.021633 2.426899 8.762567 30 C 10.039436 5.218964 12.181381 2.803782 9.743258 31 C 11.269060 6.623841 13.453313 4.232319 10.824051 32 H 4.950245 4.211137 4.844967 5.688420 6.038123 33 H 3.197899 3.824610 6.131945 4.666722 3.871359 34 H 2.646679 4.615627 5.107840 6.067986 4.137770 35 H 6.411161 4.871924 5.726650 4.901791 6.528291 36 H 6.153639 5.781697 4.315385 6.398596 6.582584 37 H 7.009773 4.634409 5.932513 5.354946 7.593360 38 H 3.677003 5.670870 5.123914 5.636912 3.138654 39 H 4.687376 7.285896 3.372849 7.435456 4.275806 40 H 5.059315 8.515707 2.162761 9.990777 6.337129 41 H 5.779073 9.440012 2.145572 9.850990 5.538652 42 H 1.081144 6.945245 5.176461 8.215671 3.150730 43 H 7.614824 1.080596 9.826472 2.948714 8.470978 44 H 3.136871 8.479994 6.223236 8.510808 1.081498 45 H 8.942226 2.727337 11.341525 2.165876 9.362143 46 H 7.480188 4.044901 8.891518 2.147420 7.156318 47 H 10.703416 5.067719 13.198240 3.408812 10.743119 48 H 9.535308 5.902242 11.182617 3.410022 8.902176 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810508 6.141463 8.078547 7.521068 8.394645 33 H 5.707864 5.028486 6.822347 6.262983 7.067416 34 H 7.065982 6.564424 8.294465 7.870316 8.655845 35 H 6.256914 4.668086 7.194368 5.858203 7.028473 36 H 7.707923 6.349547 8.765023 7.592204 8.719486 37 H 6.543198 5.512337 7.634161 6.767444 7.736719 38 H 6.934090 5.335600 7.797948 6.411107 7.574463 39 H 8.812239 7.056674 9.703339 8.133920 9.406248 40 H 11.149386 10.264041 12.389976 11.596300 12.600482 41 H 11.223353 9.518560 12.161463 10.600395 11.882905 42 H 9.150900 8.588586 10.278326 9.779324 10.570211 43 H 2.916666 4.325235 4.253684 5.325341 5.300318 44 H 9.581214 8.231610 10.303949 9.056345 10.066832 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146594 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875124 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387585 3.251301 0.000000 34 H 10.019360 2.606006 1.778809 0.000000 35 H 8.269318 3.059451 4.267550 4.749931 0.000000 36 H 9.998131 2.496626 4.717017 4.526606 1.776005 37 H 9.044120 2.473665 4.855108 4.877536 1.774104 38 H 8.744809 4.034321 2.601601 3.461029 3.493572 39 H 10.556986 4.320257 4.530258 4.581013 3.546727 40 H 13.959483 4.494259 6.149639 4.650775 6.436843 41 H 13.029549 5.807215 6.601970 6.115734 5.556066 42 H 11.845595 4.914970 3.579817 2.546500 6.846849 43 H 6.634567 5.142897 4.666841 5.398409 5.927482 44 H 11.051226 6.969050 4.766478 5.190000 7.122781 45 H 4.580784 6.844823 5.863013 7.048769 6.739165 46 H 4.596370 5.574220 4.595268 6.095101 3.779586 47 H 2.676302 8.956380 7.684029 9.112634 8.223865 48 H 2.676193 8.049175 6.786489 8.418653 6.057624 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990876 4.822597 0.000000 39 H 3.173011 4.713261 2.411308 0.000000 40 H 4.929320 6.131443 6.056198 4.951083 0.000000 41 H 4.522246 6.289254 4.767692 2.498410 4.300651 42 H 6.420066 7.187046 4.508347 5.357634 4.703164 43 H 6.815529 5.592655 6.667309 8.347171 9.355427 44 H 7.266692 8.339098 3.662644 4.659940 7.155294 45 H 8.033994 6.786240 7.429777 9.305659 11.177172 46 H 5.498406 4.863026 4.476561 6.057195 9.519974 47 H 9.759754 8.564885 8.809331 10.753014 13.285370 48 H 7.824467 7.156601 6.530254 8.121883 11.946836 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485539 7.610385 0.000000 44 H 5.806050 4.167960 9.290748 0.000000 45 H 11.653385 9.142706 2.248896 10.002488 0.000000 46 H 8.511243 8.087099 4.799168 7.547289 4.298551 47 H 13.206573 11.058639 4.699845 11.195197 2.451375 48 H 10.553561 10.224073 6.348142 9.081673 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741638 0.0622684 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1781547102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000464 -0.000003052 -0.000002075 2 9 0.000000318 -0.000002306 -0.000000803 3 9 -0.000000178 0.000001451 -0.000000255 4 8 -0.000000163 0.000001533 0.000000621 5 7 0.000000017 -0.000000983 0.000003014 6 7 0.000000010 -0.000000164 -0.000001400 7 7 -0.000000169 0.000000284 0.000003648 8 7 -0.000000091 -0.000001131 0.000005267 9 7 -0.000000243 0.000002402 0.000000005 10 6 -0.000000072 0.000000029 0.000000081 11 6 0.000000087 -0.000000343 -0.000001739 12 6 0.000000118 -0.000001384 0.000001333 13 6 -0.000000026 0.000000448 0.000000036 14 6 -0.000000037 0.000001136 -0.000002824 15 6 0.000000207 -0.000001189 -0.000001617 16 6 0.000000116 -0.000000737 -0.000000461 17 6 -0.000000192 0.000001989 0.000000364 18 6 0.000000257 -0.000001217 -0.000001403 19 6 0.000000079 -0.000000452 -0.000000524 20 6 -0.000000296 0.000002381 0.000000221 21 6 0.000000106 -0.000001850 0.000003779 22 6 0.000000348 -0.000002892 -0.000001898 23 6 -0.000000122 0.000001130 -0.000000139 24 6 0.000000064 -0.000000477 -0.000001156 25 6 -0.000000197 0.000000328 0.000005169 26 6 0.000000167 -0.000001393 -0.000001254 27 6 -0.000000054 0.000001247 -0.000000786 28 6 0.000000169 -0.000000616 -0.000001090 29 6 -0.000000146 0.000001969 -0.000000376 30 6 -0.000000062 0.000001023 -0.000000536 31 6 -0.000000361 0.000001717 -0.000000155 32 1 0.000000195 -0.000001343 -0.000002141 33 1 0.000000118 -0.000001494 0.000001419 34 1 0.000000273 -0.000002495 0.000000880 35 1 -0.000000159 0.000002069 -0.000002446 36 1 -0.000000094 0.000001584 -0.000002921 37 1 0.000000059 0.000000729 -0.000004099 38 1 -0.000000244 0.000001515 0.000001812 39 1 -0.000000390 0.000002946 0.000000614 40 1 0.000000189 -0.000001412 -0.000000864 41 1 -0.000000426 0.000003600 0.000000509 42 1 0.000000262 -0.000003015 0.000003401 43 1 0.000000482 -0.000003847 -0.000001988 44 1 -0.000000341 0.000001195 0.000006062 45 1 0.000000402 -0.000002689 -0.000001543 46 1 -0.000000225 0.000001924 -0.000000620 47 1 0.000000175 -0.000001397 -0.000001039 48 1 -0.000000391 0.000003249 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001643 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 0.000000035 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 22 23 24 25 26 27 28 109 DE= -3.64D-12 DEPred=-1.43D-11 R= 2.55D-01 Trust test= 2.55D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00224 0.00328 0.00331 0.00480 Eigenvalues --- 0.00548 0.00990 0.01216 0.01441 0.01493 Eigenvalues --- 0.01798 0.01847 0.01993 0.02045 0.02062 Eigenvalues --- 0.02128 0.02147 0.02158 0.02171 0.02174 Eigenvalues --- 0.02189 0.02203 0.02206 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02280 0.02355 0.02477 Eigenvalues --- 0.02507 0.02871 0.02906 0.03905 0.04631 Eigenvalues --- 0.04776 0.04927 0.05194 0.05548 0.05604 Eigenvalues --- 0.05671 0.05912 0.05997 0.06406 0.06847 Eigenvalues --- 0.07035 0.08106 0.09198 0.09248 0.12280 Eigenvalues --- 0.13177 0.13590 0.14828 0.15735 0.15925 Eigenvalues --- 0.15996 0.16005 0.16006 0.16010 0.16015 Eigenvalues --- 0.16063 0.16084 0.16237 0.16329 0.17242 Eigenvalues --- 0.17782 0.18550 0.19582 0.20504 0.21853 Eigenvalues --- 0.22504 0.22732 0.23040 0.23715 0.23908 Eigenvalues --- 0.23957 0.24291 0.24820 0.24970 0.25015 Eigenvalues --- 0.25073 0.25874 0.25981 0.26461 0.27070 Eigenvalues --- 0.27737 0.28520 0.29133 0.30241 0.30841 Eigenvalues --- 0.31710 0.32782 0.33419 0.34380 0.34444 Eigenvalues --- 0.34507 0.34545 0.34713 0.34810 0.35124 Eigenvalues --- 0.35366 0.35403 0.35463 0.35485 0.35508 Eigenvalues --- 0.35594 0.35737 0.35854 0.35935 0.36270 Eigenvalues --- 0.37789 0.41209 0.41856 0.41986 0.42409 Eigenvalues --- 0.42838 0.43440 0.44198 0.45346 0.45702 Eigenvalues --- 0.46393 0.46768 0.47345 0.47531 0.47703 Eigenvalues --- 0.47934 0.48757 0.50172 0.50643 0.51996 Eigenvalues --- 0.52768 0.54235 0.55287 0.56477 0.60729 Eigenvalues --- 0.61505 0.64844 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.47031174D-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: 0.36624 0.63376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004614 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 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A36 1.98168 0.00000 0.00000 -0.00000 0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09568 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 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2.11095 A73 2.07405 -0.00000 -0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 0.00000 2.09961 A80 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 -0.00000 -0.00000 0.00715 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00000 3.12096 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14079 0.00000 -0.00001 0.00000 -0.00001 3.14079 D5 -2.80518 -0.00000 -0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 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0.00000 -3.07514 D43 1.12341 0.00000 -0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 0.00000 -0.00000 -0.96854 D46 -3.05317 0.00000 -0.00000 0.00000 -0.00000 -3.05317 D47 1.12997 -0.00000 -0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 0.00000 -0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04684 D50 1.12328 0.00000 0.00000 -0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98961 -0.00000 0.00000 -0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 0.00000 -3.06320 D57 -1.07263 -0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 0.00000 0.00000 -0.00000 0.00000 -3.11784 D61 1.06203 -0.00000 0.00000 -0.00000 0.00000 1.06203 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92642 0.00000 0.00002 -0.00000 0.00002 1.92644 D64 -1.24652 0.00000 0.00002 -0.00000 0.00002 -1.24651 D65 -2.17329 0.00000 0.00002 -0.00000 0.00002 -2.17327 D66 0.93696 0.00000 0.00002 -0.00000 0.00002 0.93697 D67 -0.11125 0.00000 0.00002 -0.00000 0.00002 -0.11124 D68 2.99899 0.00000 0.00002 -0.00000 0.00002 2.99900 D69 -0.00128 -0.00000 -0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 0.00000 -0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13827 0.00000 0.00001 0.00000 0.00001 3.13828 D87 -3.14029 -0.00000 -0.00001 0.00000 -0.00001 -3.14030 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12392 0.00000 0.00006 0.00000 0.00006 -3.12387 D90 0.01795 0.00000 0.00006 0.00000 0.00006 0.01801 D91 0.01626 0.00000 0.00006 0.00000 0.00006 0.01632 D92 -3.12506 0.00000 0.00006 0.00000 0.00006 -3.12499 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00151 0.00000 0.00001 -0.00000 0.00001 0.00151 D103 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D104 -3.14036 0.00000 0.00001 0.00000 0.00001 -3.14035 D105 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D106 0.00077 -0.00000 -0.00000 0.00000 -0.00000 0.00077 D107 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14022 0.00000 -0.00001 -0.00000 -0.00001 3.14021 D112 -0.00079 0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D120 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.490762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712696 2.562049 2 9 0 -3.569347 -1.145740 1.730525 3 9 0 -7.009913 -1.112723 -1.440192 4 8 0 -0.873818 0.292720 -1.257319 5 7 0 -2.132577 2.040582 0.733057 6 7 0 1.550758 -1.017039 0.228911 7 7 0 -1.825391 2.744026 -0.379261 8 7 0 -3.487122 3.761006 0.754774 9 7 0 8.663354 0.924477 -1.671504 10 6 0 -1.561684 -0.208893 -0.138292 11 6 0 -0.886399 -1.561295 0.255624 12 6 0 -1.439532 0.801497 1.027130 13 6 0 -3.038334 -0.457148 -0.476496 14 6 0 -0.805037 -2.512114 -0.941773 15 6 0 0.478821 -1.382241 0.865489 16 6 0 -3.969024 -0.908918 0.460801 17 6 0 -3.519361 -0.240480 -1.770141 18 6 0 2.652610 -0.967563 1.054368 19 6 0 -5.304026 -1.136694 0.169118 20 6 0 -4.850816 -0.454902 -2.114226 21 6 0 -3.124154 2.658652 1.393111 22 6 0 2.404561 -1.314479 2.360295 23 6 0 -5.722118 -0.899994 -1.132135 24 6 0 3.949592 -0.565399 0.490611 25 6 0 -2.668009 3.763312 -0.322809 26 6 0 5.112965 -0.515710 1.274695 27 6 0 4.036614 -0.219862 -0.866632 28 6 0 6.325365 -0.133815 0.724851 29 6 0 5.244053 0.163630 -1.428432 30 6 0 6.398432 0.209024 -0.633955 31 6 0 7.646724 0.603338 -1.205794 32 1 0 -1.526318 -2.011771 1.020278 33 1 0 -0.381757 1.026960 1.184792 34 1 0 -1.860932 0.400193 1.948578 35 1 0 -0.152371 -2.098466 -1.711936 36 1 0 -1.796662 -2.676603 -1.370968 37 1 0 -0.403191 -3.478116 -0.625150 38 1 0 -1.073612 1.247801 -1.313386 39 1 0 -2.815780 0.099218 -2.521699 40 1 0 -5.988852 -1.485993 0.932566 41 1 0 -5.210548 -0.283195 -3.122445 42 1 0 -3.537399 2.281047 2.318052 43 1 0 3.087668 -1.359708 3.196361 44 1 0 -2.682519 4.530225 -1.085221 45 1 0 5.078411 -0.778018 2.326798 46 1 0 3.139466 -0.256495 -1.473997 47 1 0 7.217674 -0.099527 1.340672 48 1 0 5.299268 0.428704 -2.478965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610001 4.273435 6.297648 0.000000 5 N 5.074674 3.634818 6.201189 2.932762 0.000000 6 N 2.562362 5.337310 8.722393 3.130961 4.813540 7 N 5.929243 4.756349 6.548232 2.772251 1.351461 8 N 7.155185 5.003500 6.401653 4.786113 2.189776 9 N 9.352502 12.864624 15.806802 9.567044 11.116642 10 C 3.860800 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369806 2.393017 3.841149 12 C 3.671425 2.970287 6.386005 2.407819 1.449870 13 C 5.017446 2.372145 4.139073 2.420148 2.919259 14 C 3.916603 4.080387 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023481 4.307280 16 C 5.229541 1.352045 3.591979 3.738471 3.485142 17 C 6.259287 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261125 9.980393 4.400898 5.661289 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405378 4.111147 2.355579 4.136391 4.660824 21 C 5.958073 3.845184 6.111463 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139843 5.872815 23 C 7.497996 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642553 11.141737 5.201626 6.621382 25 C 7.071394 5.396979 6.623925 4.017143 2.090296 26 C 4.702047 8.717067 12.437492 6.550285 7.702329 27 C 4.977346 8.090310 11.097384 4.952547 6.762213 28 C 6.077175 9.997034 13.545305 7.479249 8.732975 29 C 6.294782 9.453543 12.320264 6.121625 7.912627 30 C 6.766916 10.333574 13.497434 7.299398 8.831842 31 C 8.191442 11.725249 14.758618 8.526358 10.072712 32 H 2.767061 2.329898 6.077171 3.305130 4.107508 33 H 3.269198 3.896046 7.443200 2.597140 2.072888 34 H 3.415751 2.314333 6.347021 3.356146 2.059650 35 H 4.385590 4.943070 6.933355 2.538688 5.199128 36 H 4.784635 3.886542 5.443206 3.111500 5.176060 37 H 3.822185 4.584073 7.064570 3.852315 5.940668 38 H 5.207294 4.606856 6.389665 0.977364 2.436768 39 H 6.469591 4.494351 4.497689 2.325363 3.850857 40 H 6.938579 2.570315 2.609957 5.841488 5.229474 41 H 8.361060 5.195079 2.599193 4.755797 5.453324 42 H 5.865774 3.476935 6.140067 4.881740 2.131562 43 H 2.446002 6.819846 11.113944 6.185399 6.699313 44 H 8.004476 6.397770 7.120056 4.610582 3.131596 45 H 4.432602 8.676086 12.666089 7.030036 7.904610 46 H 4.910277 7.487849 10.185488 4.056481 6.159715 47 H 6.775009 10.844646 14.532170 8.507388 9.611267 48 H 7.118728 9.942385 12.448734 6.294276 8.255154 6 7 8 9 10 6 N 0.000000 7 N 5.090566 0.000000 8 N 6.963223 2.254247 0.000000 9 N 7.613808 10.723545 12.710892 0.000000 10 C 3.236547 2.974448 4.501664 10.401282 0.000000 11 C 2.497332 4.452030 5.944729 10.054386 1.562104 12 C 3.589716 2.429041 3.609085 10.457823 1.547261 13 C 4.676627 3.424646 4.417042 11.843413 1.535092 14 C 3.025809 5.383730 7.030212 10.099163 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525709 4.317970 4.703918 12.941601 2.577641 17 C 5.505031 3.702885 4.731610 12.238685 2.548810 18 C 1.377645 5.990299 7.755349 6.865801 4.445030 19 C 6.856089 5.240382 5.256577 14.238119 3.867872 20 C 6.840061 4.732487 5.278703 13.591596 3.844895 21 C 6.059775 2.198949 1.324540 12.302218 3.606844 22 C 2.315221 6.470635 7.940413 7.774369 4.816259 23 C 7.400059 5.387966 5.502777 14.510734 4.332961 24 C 2.454968 6.712630 8.607687 5.395741 5.558487 25 C 6.399542 1.323683 1.353564 11.759156 4.127520 26 C 3.746240 7.842336 9.618841 4.833166 6.829466 27 C 2.831110 6.586749 8.665037 4.833638 5.645489 28 C 4.880872 8.714118 10.557245 3.511224 7.934494 29 C 4.216775 7.598437 9.692312 3.511351 6.936952 30 C 5.074220 8.609435 10.595721 2.591960 7.986475 31 C 6.468755 9.746110 11.737854 1.163423 9.305593 32 H 3.329287 4.966464 6.102475 10.940597 2.143339 33 H 2.970902 2.734712 4.159713 9.485935 2.161044 34 H 4.074976 3.303581 3.919787 11.141833 2.194439 35 H 2.799468 5.293841 7.179041 9.319701 2.834256 36 H 4.064356 5.510673 6.987077 11.066619 2.768446 37 H 3.256415 6.387344 7.988724 10.133110 3.502421 38 H 3.794140 1.917407 4.051977 9.748912 1.934172 39 H 5.280013 3.544844 4.959301 11.540121 2.710778 40 H 7.586881 6.078516 5.815606 15.075765 4.730490 41 H 7.581911 5.305508 5.861620 14.001745 4.714329 42 H 6.413363 3.228129 2.153288 12.907951 4.017073 43 H 3.359356 7.332384 8.683946 7.746088 5.836159 44 H 7.100684 2.103225 2.150503 11.919479 4.961067 45 H 4.111277 8.209143 9.820507 5.633535 7.105732 46 H 2.449962 5.903506 8.063461 5.652172 4.887452 47 H 5.847373 9.634365 11.394720 3.494536 8.903730 48 H 4.845007 7.780119 9.937905 3.494976 7.277221 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814219 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458244 5.915312 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804530 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129176 5.439543 22 C 3.914202 4.586036 6.197379 4.758098 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943060 5.585599 7.055361 5.333659 3.585250 25 C 5.644481 3.479057 4.239463 6.575314 6.147463 26 C 6.174474 6.688164 8.337492 6.627300 4.732190 27 C 5.224458 5.883679 7.089669 5.357392 4.124229 28 C 7.366642 7.826864 9.445985 7.699128 5.980002 29 C 6.587402 7.148914 8.359993 6.632340 5.509921 30 C 7.549447 8.033922 9.461560 7.706446 6.310487 31 C 8.923877 9.358700 10.762294 9.011549 7.720853 32 H 1.094130 2.814615 2.635029 2.149473 2.107332 33 H 2.795905 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828833 4.236812 3.134421 35 H 2.167635 4.191545 3.542459 1.090975 2.748545 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606961 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944145 6.408327 5.626690 43 H 4.947907 5.465520 7.199472 5.797011 3.498508 44 H 6.490804 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831367 8.593193 6.950223 4.863820 46 H 4.571836 5.323740 6.261029 4.574952 3.717463 47 H 8.306028 8.709613 10.421885 8.682973 6.876285 48 H 7.049863 7.605466 8.620338 6.947943 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826400 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782930 4.308981 6.828996 4.544738 4.997698 22 C 6.662968 7.301152 1.373800 8.015933 8.567420 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926120 7.810367 1.470278 9.276809 9.178483 25 C 4.912883 4.341650 7.251674 5.585753 5.076135 26 C 9.126859 9.157720 2.511187 10.493885 10.524514 27 C 8.144146 7.609830 2.482894 9.442506 8.977647 28 C 10.326904 10.156524 3.780587 11.685775 11.535617 29 C 9.465747 8.779379 3.762907 10.747325 10.137025 30 C 10.484867 9.992777 4.273870 11.806922 11.365631 31 C 11.831739 11.212135 5.702388 13.139255 12.575119 32 H 2.737903 3.859551 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633527 5.471903 5.749079 34 H 2.893321 4.121859 4.800253 4.169340 5.116343 35 H 4.550017 3.846053 4.098695 5.568027 4.993848 36 H 3.346527 3.010270 5.347812 4.128533 3.849187 37 H 4.527166 4.637220 4.296694 5.489199 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803306 7.103983 4.406795 5.371738 43 H 7.581781 8.340962 2.220628 8.923815 9.593775 44 H 5.799099 4.891733 7.954063 6.368644 5.532798 45 H 9.238786 9.539158 2.745818 10.610336 10.881941 46 H 7.395927 6.665428 2.671193 8.646799 8.018345 47 H 11.250400 11.179487 4.655669 12.619081 12.558306 48 H 9.814923 8.872343 4.630205 11.040501 10.194999 21 22 23 24 25 21 C 0.000000 22 C 6.876620 0.000000 23 C 5.078409 8.855042 0.000000 24 C 7.826040 2.538496 9.812605 0.000000 25 C 2.091106 7.662504 5.632851 7.949341 0.000000 26 C 8.828405 3.025229 11.105833 1.403814 9.022505 27 C 8.041697 3.778206 9.786006 1.403238 7.817505 28 C 9.876125 4.409234 12.213814 2.425990 9.857279 29 C 9.176772 4.960038 11.021615 2.426899 8.762468 30 C 10.039388 5.218965 12.181372 2.803782 9.743209 31 C 11.269003 6.623842 13.453303 4.232318 10.823992 32 H 4.950246 4.211137 4.844963 5.688421 6.038123 33 H 3.197899 3.824619 6.131945 4.666699 3.871360 34 H 2.646679 4.615629 5.107841 6.067967 4.137770 35 H 6.411161 4.871919 5.726655 4.901796 6.528289 36 H 6.153642 5.781693 4.315389 6.398601 6.582582 37 H 7.009774 4.634402 5.932514 5.354957 7.593358 38 H 3.677003 5.670881 5.123913 5.636903 3.138652 39 H 4.687380 7.285901 3.372849 7.435454 4.275809 40 H 5.059316 8.515703 2.162760 9.990770 6.337127 41 H 5.779078 9.440014 2.145572 9.850989 5.538654 42 H 1.081144 6.945248 5.176467 8.215645 3.150730 43 H 7.614832 1.080596 9.826471 2.948715 8.470992 44 H 3.136871 8.480007 6.223234 8.510789 1.081498 45 H 8.942290 2.727341 11.341539 2.165877 9.362217 46 H 7.480062 4.044899 8.891492 2.147420 7.156175 47 H 10.703444 5.067721 13.198247 3.408812 10.743157 48 H 9.535182 5.902242 11.182591 3.410022 8.902030 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141464 8.078547 7.521069 8.394646 33 H 5.707879 5.028410 6.822348 6.262909 7.067377 34 H 7.065991 6.564367 8.294463 7.870259 8.655813 35 H 6.256904 4.668114 7.194362 5.858230 7.028483 36 H 7.707914 6.349570 8.765018 7.592227 8.719495 37 H 6.543182 5.512386 7.634154 6.767492 7.736740 38 H 6.934109 5.335544 7.797957 6.411050 7.574439 39 H 8.812249 7.056654 9.703345 8.133898 9.406239 40 H 11.149387 10.264023 12.389974 11.596281 12.600471 41 H 11.223361 9.518546 12.161467 10.600379 11.882899 42 H 9.150914 8.588506 10.278324 9.779238 10.570163 43 H 2.916669 4.325235 4.253687 5.325342 5.300320 44 H 9.581244 8.231516 10.303960 9.056241 10.066782 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387542 3.251304 0.000000 34 H 10.019323 2.606009 1.778809 0.000000 35 H 8.269329 3.059451 4.267545 4.749930 0.000000 36 H 9.998142 2.496626 4.717016 4.526609 1.776005 37 H 9.044144 2.473664 4.855107 4.877537 1.774104 38 H 8.744779 4.034321 2.601601 3.461029 3.493570 39 H 10.556975 4.320253 4.530259 4.581015 3.546728 40 H 13.959470 4.494257 6.149639 4.650775 6.436849 41 H 13.029541 5.807210 6.601971 6.115736 5.556069 42 H 11.845539 4.914972 3.579816 2.546500 6.846850 43 H 6.634569 5.142897 4.666852 5.398412 5.927477 44 H 11.051165 6.969049 4.766480 5.190001 7.122778 45 H 4.580784 6.844822 5.863068 7.048809 6.739142 46 H 4.596370 5.574222 4.595153 6.095017 3.779638 47 H 2.676302 8.956379 7.684050 9.112647 8.223851 48 H 2.676193 8.049177 6.786389 8.418576 6.057664 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713258 2.411309 0.000000 40 H 4.929328 6.131447 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420072 7.187048 4.508347 5.357640 4.703168 43 H 6.815525 5.592646 6.667321 8.347177 9.355422 44 H 7.266688 8.339096 3.662642 4.659941 7.155291 45 H 8.033974 6.786198 7.429823 9.305682 11.177183 46 H 5.498445 4.863106 4.476464 6.057158 9.519948 47 H 9.759742 8.564864 8.809355 10.753027 13.285374 48 H 7.824501 7.156669 6.530168 8.121847 11.946810 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485542 7.610390 0.000000 44 H 5.806051 4.167960 9.290765 0.000000 45 H 11.653402 9.142764 2.248902 10.002567 0.000000 46 H 8.511218 8.086982 4.799167 7.547142 4.298551 47 H 13.206584 11.058661 4.699849 11.195239 2.451375 48 H 10.553536 10.223954 6.348142 9.081516 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741632 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1789302006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3034 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2713 1528. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000310 -0.000003212 -0.000001945 2 9 0.000000312 -0.000002313 -0.000000723 3 9 -0.000000114 0.000001464 -0.000000235 4 8 -0.000000201 0.000001483 0.000000601 5 7 0.000000076 -0.000000910 0.000002752 6 7 0.000000208 -0.000000268 -0.000001171 7 7 -0.000000245 0.000000424 0.000003805 8 7 -0.000000172 -0.000000987 0.000005310 9 7 -0.000000293 0.000002372 0.000000021 10 6 0.000000034 0.000000115 0.000000093 11 6 0.000000062 -0.000000388 -0.000001704 12 6 0.000000101 -0.000001336 0.000001341 13 6 0.000000015 0.000000449 -0.000000038 14 6 -0.000000017 0.000001103 -0.000002870 15 6 0.000000364 -0.000000995 -0.000001792 16 6 0.000000050 -0.000000774 -0.000000415 17 6 -0.000000305 0.000002013 0.000000251 18 6 0.000000075 -0.000001166 -0.000001740 19 6 0.000000017 -0.000000457 -0.000000567 20 6 -0.000000290 0.000002363 0.000000293 21 6 0.000000080 -0.000001973 0.000003929 22 6 0.000000479 -0.000002786 -0.000001930 23 6 -0.000000122 0.000001140 -0.000000203 24 6 0.000000085 -0.000000474 -0.000001102 25 6 0.000000015 0.000000057 0.000005026 26 6 0.000000026 -0.000001391 -0.000001307 27 6 -0.000000167 0.000001147 -0.000000583 28 6 0.000000085 -0.000000695 -0.000000738 29 6 -0.000000413 0.000001909 -0.000000529 30 6 -0.000000158 0.000001004 -0.000000526 31 6 0.000000058 0.000001862 -0.000000349 32 1 0.000000201 -0.000001354 -0.000002115 33 1 0.000000114 -0.000001511 0.000001429 34 1 0.000000259 -0.000002512 0.000000886 35 1 -0.000000164 0.000002075 -0.000002429 36 1 -0.000000095 0.000001588 -0.000002918 37 1 0.000000052 0.000000730 -0.000004100 38 1 -0.000000240 0.000001541 0.000001809 39 1 -0.000000361 0.000002961 0.000000650 40 1 0.000000202 -0.000001421 -0.000000852 41 1 -0.000000427 0.000003601 0.000000526 42 1 0.000000209 -0.000003022 0.000003458 43 1 0.000000519 -0.000003836 -0.000001960 44 1 -0.000000364 0.000001231 0.000006066 45 1 0.000000387 -0.000002653 -0.000001585 46 1 -0.000000151 0.000001912 -0.000000636 47 1 0.000000243 -0.000001354 -0.000001033 48 1 -0.000000338 0.000003245 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 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 0.000000046 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 22 23 24 25 26 27 110 DE= -3.18D-11 DEPred=-2.49D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00224 0.00329 0.00333 0.00464 Eigenvalues --- 0.00553 0.00989 0.01203 0.01440 0.01492 Eigenvalues --- 0.01797 0.01845 0.01993 0.02044 0.02062 Eigenvalues --- 0.02128 0.02146 0.02158 0.02170 0.02174 Eigenvalues --- 0.02189 0.02202 0.02205 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02280 0.02355 0.02474 Eigenvalues --- 0.02506 0.02869 0.02900 0.03878 0.04270 Eigenvalues --- 0.04774 0.04919 0.05191 0.05541 0.05597 Eigenvalues --- 0.05670 0.05906 0.05983 0.06420 0.06845 Eigenvalues --- 0.06987 0.08098 0.09194 0.09246 0.12222 Eigenvalues --- 0.13145 0.13437 0.14811 0.15724 0.15921 Eigenvalues --- 0.15996 0.16005 0.16006 0.16010 0.16015 Eigenvalues --- 0.16063 0.16084 0.16234 0.16327 0.17221 Eigenvalues --- 0.17764 0.18517 0.19542 0.20509 0.21845 Eigenvalues --- 0.22502 0.22733 0.23030 0.23695 0.23888 Eigenvalues --- 0.23936 0.24293 0.24818 0.24967 0.25021 Eigenvalues --- 0.25074 0.25874 0.25977 0.26443 0.27082 Eigenvalues --- 0.27743 0.28528 0.29103 0.30170 0.30825 Eigenvalues --- 0.31709 0.32800 0.33379 0.34360 0.34444 Eigenvalues --- 0.34507 0.34544 0.34708 0.34809 0.35115 Eigenvalues --- 0.35366 0.35403 0.35462 0.35485 0.35508 Eigenvalues --- 0.35594 0.35729 0.35859 0.35937 0.36255 Eigenvalues --- 0.37781 0.41200 0.41825 0.41973 0.42401 Eigenvalues --- 0.42840 0.43371 0.44174 0.45324 0.45699 Eigenvalues --- 0.46388 0.46761 0.47352 0.47530 0.47706 Eigenvalues --- 0.47940 0.48752 0.50184 0.50594 0.51969 Eigenvalues --- 0.52737 0.54210 0.55271 0.56458 0.60675 Eigenvalues --- 0.61466 0.64760 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.24005744D-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: 0.52598 0.47402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002033 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.107386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712691 2.562045 2 9 0 -3.569346 -1.145749 1.730521 3 9 0 -7.009912 -1.112722 -1.440196 4 8 0 -0.873819 0.292729 -1.257316 5 7 0 -2.132582 2.040581 0.733067 6 7 0 1.550760 -1.017037 0.228906 7 7 0 -1.825398 2.744029 -0.379248 8 7 0 -3.487130 3.761002 0.754791 9 7 0 8.663363 0.924457 -1.671506 10 6 0 -1.561685 -0.208890 -0.138291 11 6 0 -0.886398 -1.561293 0.255619 12 6 0 -1.439535 0.801495 1.027135 13 6 0 -3.038334 -0.457146 -0.476497 14 6 0 -0.805035 -2.512106 -0.941782 15 6 0 0.478822 -1.382239 0.865484 16 6 0 -3.969024 -0.908921 0.460798 17 6 0 -3.519361 -0.240473 -1.770142 18 6 0 2.652611 -0.967559 1.054364 19 6 0 -5.304025 -1.136698 0.169114 20 6 0 -4.850816 -0.454895 -2.114227 21 6 0 -3.124161 2.658646 1.393124 22 6 0 2.404560 -1.314473 2.360292 23 6 0 -5.722117 -0.899993 -1.132138 24 6 0 3.949594 -0.565398 0.490608 25 6 0 -2.668018 3.763313 -0.322792 26 6 0 5.112959 -0.515675 1.274702 27 6 0 4.036625 -0.219899 -0.866644 28 6 0 6.325360 -0.133785 0.724858 29 6 0 5.244066 0.163588 -1.428443 30 6 0 6.398437 0.209014 -0.633957 31 6 0 7.646731 0.603323 -1.205796 32 1 0 -1.526316 -2.011773 1.020271 33 1 0 -0.381761 1.026960 1.184798 34 1 0 -1.860934 0.400187 1.948581 35 1 0 -0.152370 -2.098455 -1.711943 36 1 0 -1.796660 -2.676595 -1.370977 37 1 0 -0.403187 -3.478109 -0.625163 38 1 0 -1.073615 1.247810 -1.313380 39 1 0 -2.815781 0.099230 -2.521697 40 1 0 -5.988851 -1.486002 0.932560 41 1 0 -5.210549 -0.283184 -3.122445 42 1 0 -3.537404 2.281036 2.318064 43 1 0 3.087667 -1.359704 3.196358 44 1 0 -2.682530 4.530229 -1.085201 45 1 0 5.078397 -0.777950 2.326813 46 1 0 3.139483 -0.256557 -1.474016 47 1 0 7.217663 -0.099471 1.340687 48 1 0 5.299289 0.428631 -2.478984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436859 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.609998 4.273435 6.297648 0.000000 5 N 5.074667 3.634818 6.201188 2.932762 0.000000 6 N 2.562363 5.337312 8.722394 3.130963 4.813545 7 N 5.929236 4.756348 6.548230 2.772251 1.351461 8 N 7.155177 5.003500 6.401652 4.786114 2.189776 9 N 9.352502 12.864630 15.806807 9.567052 11.116660 10 C 3.860796 2.898424 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369806 2.393016 3.841149 12 C 3.671419 2.970287 6.386004 2.407819 1.449870 13 C 5.017444 2.372145 4.139073 2.420148 2.919259 14 C 3.916606 4.080386 6.380219 2.823366 5.029360 15 C 1.749877 4.146309 7.840276 3.023481 4.307280 16 C 5.229539 1.352045 3.591979 3.738472 3.485142 17 C 6.259285 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261125 9.980393 4.400898 5.661291 19 C 6.536949 2.333921 2.345315 4.868746 4.524511 20 C 7.405376 4.111147 2.355579 4.136392 4.660823 21 C 5.958065 3.845184 6.111463 4.205523 1.341979 22 C 1.711924 6.009379 10.154639 5.139840 5.872811 23 C 7.497994 3.590214 1.341107 4.994422 5.001072 24 C 3.979020 7.642555 11.141738 5.201628 6.621388 25 C 7.071387 5.396978 6.623923 4.017143 2.090296 26 C 4.702046 8.717062 12.437489 6.550278 7.702316 27 C 4.977347 8.090319 11.097390 4.952563 6.762245 28 C 6.077174 9.997031 13.545304 7.479245 8.732968 29 C 6.294783 9.453552 12.320271 6.121641 7.912659 30 C 6.766916 10.333578 13.497438 7.299404 8.831856 31 C 8.191442 11.725254 14.758622 8.526365 10.072729 32 H 2.767061 2.329897 6.077171 3.305130 4.107507 33 H 3.269191 3.896046 7.443199 2.597140 2.072888 34 H 3.415745 2.314334 6.347021 3.356146 2.059650 35 H 4.385593 4.943069 6.933354 2.538688 5.199128 36 H 4.784637 3.886540 5.443205 3.111501 5.176059 37 H 3.822190 4.584072 7.064570 3.852315 5.940668 38 H 5.207289 4.606856 6.389665 0.977364 2.436768 39 H 6.469590 4.494351 4.497689 2.325364 3.850856 40 H 6.938578 2.570315 2.609957 5.841488 5.229473 41 H 8.361058 5.195079 2.599193 4.755797 5.453323 42 H 5.865766 3.476936 6.140067 4.881740 2.131562 43 H 2.446002 6.819845 11.113943 6.185396 6.699309 44 H 8.004469 6.397770 7.120053 4.610582 3.131595 45 H 4.432601 8.676076 12.666082 7.030022 7.904579 46 H 4.910278 7.487864 10.185499 4.056510 6.159767 47 H 6.775008 10.844640 14.532167 8.507381 9.611249 48 H 7.118728 9.942398 12.448746 6.294299 8.255202 6 7 8 9 10 6 N 0.000000 7 N 5.090571 0.000000 8 N 6.963228 2.254248 0.000000 9 N 7.613809 10.723567 12.710916 0.000000 10 C 3.236549 2.974447 4.501664 10.401290 0.000000 11 C 2.497332 4.452030 5.944729 10.054387 1.562104 12 C 3.589720 2.429041 3.609085 10.457835 1.547261 13 C 4.676629 3.424645 4.417042 11.843420 1.535092 14 C 3.025807 5.383729 7.030212 10.099159 2.554001 15 C 1.299097 4.887215 6.495687 8.873775 2.558902 16 C 5.525710 4.317969 4.703917 12.941607 2.577641 17 C 5.505032 3.702883 4.731609 12.238691 2.548810 18 C 1.377645 5.990300 7.755350 6.865802 4.445031 19 C 6.856090 5.240381 5.256576 14.238124 3.867872 20 C 6.840062 4.732485 5.278702 13.591602 3.844895 21 C 6.059780 2.198949 1.324540 12.302238 3.606844 22 C 2.315221 6.470631 7.940409 7.774369 4.816257 23 C 7.400059 5.387964 5.502776 14.510740 4.332961 24 C 2.454968 6.712637 8.607694 5.395742 5.558489 25 C 6.399548 1.323683 1.353564 11.759180 4.127519 26 C 3.746240 7.842322 9.618825 4.833166 6.829461 27 C 2.831110 6.586785 8.665075 4.833638 5.645502 28 C 4.880872 8.714111 10.557236 3.511224 7.934491 29 C 4.216776 7.598475 9.692352 3.511352 6.936965 30 C 5.074220 8.609451 10.595738 2.591960 7.986480 31 C 6.468756 9.746129 11.737875 1.163423 9.305599 32 H 3.329287 4.966463 6.102475 10.940597 2.143339 33 H 2.970907 2.734713 4.159713 9.485949 2.161044 34 H 4.074980 3.303581 3.919786 11.141845 2.194439 35 H 2.799466 5.293841 7.179042 9.319698 2.834256 36 H 4.064354 5.510673 6.987076 11.066615 2.768446 37 H 3.256411 6.387344 7.988724 10.133102 3.502421 38 H 3.794143 1.917407 4.051977 9.748926 1.934172 39 H 5.280014 3.544843 4.959301 11.540129 2.710778 40 H 7.586882 6.078515 5.815605 15.075770 4.730490 41 H 7.581912 5.305506 5.861619 14.001751 4.714329 42 H 6.413367 3.228129 2.153288 12.907970 4.017073 43 H 3.359356 7.332380 8.683942 7.746087 5.836157 44 H 7.100689 2.103225 2.150503 11.919506 4.961067 45 H 4.111277 8.209110 9.820468 5.633536 7.105720 46 H 2.449963 5.903565 8.063521 5.652172 4.887475 47 H 5.847373 9.634346 11.394697 3.494536 8.903724 48 H 4.845007 7.780175 9.937965 3.494976 7.277241 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814218 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458246 5.915312 4.280834 2.221035 19 C 4.438828 4.407616 2.451930 4.833917 5.829798 20 C 4.749410 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634695 6.129176 5.439543 22 C 3.914202 4.586033 6.197377 4.758100 2.438752 23 C 5.074186 5.089011 2.797976 5.178112 6.532587 24 C 4.943060 5.585603 7.055363 5.333658 3.585250 25 C 5.644480 3.479057 4.239462 6.575313 6.147464 26 C 6.174474 6.688153 8.337488 6.627306 4.732189 27 C 5.224459 5.883704 7.089679 5.357381 4.124229 28 C 7.366642 7.826858 9.445983 7.699132 5.980002 29 C 6.587403 7.148938 8.360004 6.632330 5.509922 30 C 7.549447 8.033932 9.461565 7.706443 6.310488 31 C 8.923877 9.358711 10.762299 9.011545 7.720853 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150481 2.578140 34 H 2.768256 1.089811 2.828833 4.236812 3.134421 35 H 2.167635 4.191546 3.542459 1.090975 2.748545 36 H 2.172163 4.239763 2.695886 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787769 3.751622 39 H 3.767405 3.870587 2.131180 3.654902 4.951985 40 H 5.147712 5.092923 3.427759 5.606959 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944145 6.408327 5.626690 43 H 4.947906 5.465516 7.199470 5.797013 3.498508 44 H 6.490804 4.462114 5.036966 7.289722 6.982593 45 H 6.362566 6.831343 8.593182 6.950236 4.863819 46 H 4.571837 5.323780 6.261047 4.574931 3.717464 47 H 8.306028 8.709600 10.421879 8.682980 6.876285 48 H 7.049863 7.605501 8.620355 6.947927 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826400 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782930 4.308981 6.828998 4.544738 4.997698 22 C 6.662967 7.301151 1.373800 8.015932 8.567419 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926121 7.810369 1.470278 9.276810 9.178485 25 C 4.912882 4.341648 7.251676 5.585752 5.076133 26 C 9.126855 9.157716 2.511187 10.493882 10.524511 27 C 8.144156 7.609840 2.482894 9.442514 8.977655 28 C 10.326902 10.156522 3.780587 11.685773 11.535615 29 C 9.465756 8.779390 3.762907 10.747333 10.137034 30 C 10.484871 9.992781 4.273870 11.806925 11.365635 31 C 11.831744 11.212141 5.702388 13.139259 12.575124 32 H 2.737903 3.859552 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633529 5.471903 5.749079 34 H 2.893321 4.121860 4.800254 4.169341 5.116343 35 H 4.550016 3.846052 4.098695 5.568025 4.993848 36 H 3.346525 3.010270 5.347812 4.128531 3.849186 37 H 4.527166 4.637220 4.296693 5.489198 5.580191 38 H 4.022759 2.899188 4.939518 5.077404 4.219929 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803307 7.103984 4.406796 5.371738 43 H 7.581780 8.340961 2.220628 8.923813 9.593774 44 H 5.799098 4.891731 7.954065 6.368643 5.532795 45 H 9.238776 9.539149 2.745818 10.610328 10.881933 46 H 7.395942 6.665445 2.671193 8.646812 8.018359 47 H 11.250394 11.179482 4.655669 12.619077 12.558301 48 H 9.814937 8.872359 4.630205 11.040514 10.195013 21 22 23 24 25 21 C 0.000000 22 C 6.876616 0.000000 23 C 5.078409 8.855041 0.000000 24 C 7.826046 2.538495 9.812607 0.000000 25 C 2.091106 7.662500 5.632849 7.949349 0.000000 26 C 8.828390 3.025228 11.105829 1.403814 9.022490 27 C 8.041730 3.778206 9.786014 1.403238 7.817544 28 C 9.876117 4.409234 12.213813 2.425990 9.857271 29 C 9.176806 4.960038 11.021623 2.426899 8.762509 30 C 10.039403 5.218965 12.181376 2.803782 9.743227 31 C 11.269021 6.623842 13.453308 4.232319 10.824014 32 H 4.950246 4.211136 4.844963 5.688421 6.038122 33 H 3.197898 3.824615 6.131945 4.666705 3.871360 34 H 2.646679 4.615626 5.107841 6.067971 4.137770 35 H 6.411161 4.871921 5.726654 4.901795 6.528289 36 H 6.153641 5.781695 4.315388 6.398600 6.582581 37 H 7.009774 4.634404 5.932514 5.354954 7.593358 38 H 3.677003 5.670878 5.123912 5.636907 3.138653 39 H 4.687380 7.285900 3.372849 7.435456 4.275807 40 H 5.059316 8.515702 2.162760 9.990771 6.337125 41 H 5.779078 9.440013 2.145572 9.850990 5.538652 42 H 1.081144 6.945244 5.176467 8.215651 3.150730 43 H 7.614827 1.080596 9.826470 2.948715 8.470988 44 H 3.136871 8.480004 6.223232 8.510797 1.081498 45 H 8.942254 2.727339 11.341532 2.165877 9.362180 46 H 7.480116 4.044900 8.891504 2.147419 7.156238 47 H 10.703423 5.067720 13.198243 3.408812 10.743135 48 H 9.535234 5.902242 11.182604 3.410022 8.902092 26 27 28 29 30 26 C 0.000000 27 C 2.414816 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810508 6.141464 8.078547 7.521069 8.394646 33 H 5.707867 5.028439 6.822342 6.262936 7.067389 34 H 7.065981 6.564389 8.294458 7.870280 8.655822 35 H 6.256910 4.668103 7.194367 5.858219 7.028480 36 H 7.707919 6.349561 8.765022 7.592218 8.719493 37 H 6.543192 5.512366 7.634160 6.767473 7.736734 38 H 6.934100 5.335569 7.797952 6.411074 7.574449 39 H 8.812245 7.056664 9.703343 8.133909 9.406244 40 H 11.149384 10.264030 12.389973 11.596289 12.600474 41 H 11.223358 9.518554 12.161466 10.600388 11.882903 42 H 9.150900 8.588536 10.278316 9.779270 10.570177 43 H 2.916668 4.325235 4.253686 5.325341 5.300319 44 H 9.581228 8.231557 10.303952 9.056285 10.066801 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387555 3.251303 0.000000 34 H 10.019334 2.606008 1.778809 0.000000 35 H 8.269326 3.059451 4.267546 4.749931 0.000000 36 H 9.998139 2.496626 4.717016 4.526608 1.776005 37 H 9.044136 2.473664 4.855107 4.877537 1.774104 38 H 8.744791 4.034321 2.601601 3.461029 3.493571 39 H 10.556982 4.320254 4.530258 4.581015 3.546728 40 H 13.959475 4.494257 6.149639 4.650775 6.436847 41 H 13.029546 5.807210 6.601970 6.115736 5.556069 42 H 11.845555 4.914972 3.579816 2.546500 6.846850 43 H 6.634568 5.142897 4.666848 5.398409 5.927479 44 H 11.051189 6.969049 4.766480 5.190000 7.122779 45 H 4.580784 6.844823 5.863039 7.048785 6.739154 46 H 4.596370 5.574221 4.595200 6.095052 3.779615 47 H 2.676302 8.956380 7.684035 9.112635 8.223860 48 H 2.676193 8.049176 6.786429 8.418606 6.057648 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173006 4.713258 2.411309 0.000000 40 H 4.929326 6.131446 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767691 2.498410 4.300651 42 H 6.420071 7.187048 4.508347 5.357640 4.703168 43 H 6.815526 5.592649 6.667318 8.347176 9.355421 44 H 7.266688 8.339096 3.662643 4.659940 7.155289 45 H 8.033985 6.786220 7.429802 9.305672 11.177175 46 H 5.498428 4.863071 4.476508 6.057177 9.519959 47 H 9.759749 8.564877 8.809343 10.753022 13.285369 48 H 7.824487 7.156640 6.530206 8.121865 11.946822 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485540 7.610385 0.000000 44 H 5.806048 4.167960 9.290761 0.000000 45 H 11.653395 9.142729 2.248900 10.002529 0.000000 46 H 8.511231 8.087031 4.799167 7.547208 4.298550 47 H 13.206579 11.058641 4.699847 11.195217 2.451375 48 H 10.553549 10.224001 6.348142 9.081584 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741635 0.0622686 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1787472048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2732 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3464 1342. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000533 -0.000003113 -0.000002222 2 9 0.000000264 -0.000002287 -0.000000829 3 9 -0.000000204 0.000001453 -0.000000263 4 8 -0.000000195 0.000001480 0.000000590 5 7 0.000000007 -0.000001125 0.000003052 6 7 -0.000000021 -0.000000249 -0.000001489 7 7 -0.000000142 0.000000334 0.000003759 8 7 0.000000047 -0.000001121 0.000005148 9 7 -0.000000295 0.000002390 0.000000023 10 6 -0.000000041 0.000000060 0.000000090 11 6 0.000000124 -0.000000370 -0.000001650 12 6 0.000000111 -0.000001325 0.000001287 13 6 -0.000000113 0.000000417 -0.000000012 14 6 -0.000000039 0.000001089 -0.000002858 15 6 0.000000017 -0.000001106 -0.000001557 16 6 0.000000150 -0.000000742 -0.000000442 17 6 -0.000000198 0.000002004 0.000000385 18 6 0.000000270 -0.000001246 -0.000001208 19 6 0.000000116 -0.000000448 -0.000000481 20 6 -0.000000278 0.000002382 0.000000215 21 6 0.000000126 -0.000001822 0.000003741 22 6 0.000000352 -0.000002848 -0.000001781 23 6 -0.000000124 0.000001125 -0.000000159 24 6 0.000000104 -0.000000458 -0.000001155 25 6 -0.000000373 0.000000402 0.000005202 26 6 0.000000336 -0.000001379 -0.000001210 27 6 -0.000000082 0.000001249 -0.000000844 28 6 0.000000120 -0.000000644 -0.000001066 29 6 -0.000000101 0.000001976 -0.000000384 30 6 -0.000000108 0.000001018 -0.000000523 31 6 -0.000000280 0.000001741 -0.000000198 32 1 0.000000259 -0.000001334 -0.000002158 33 1 0.000000136 -0.000001493 0.000001439 34 1 0.000000265 -0.000002486 0.000000855 35 1 -0.000000154 0.000002075 -0.000002453 36 1 -0.000000080 0.000001586 -0.000002920 37 1 0.000000054 0.000000720 -0.000004106 38 1 -0.000000241 0.000001551 0.000001796 39 1 -0.000000363 0.000002961 0.000000634 40 1 0.000000184 -0.000001419 -0.000000856 41 1 -0.000000444 0.000003598 0.000000501 42 1 0.000000242 -0.000003026 0.000003430 43 1 0.000000505 -0.000003823 -0.000002038 44 1 -0.000000330 0.000001171 0.000006082 45 1 0.000000345 -0.000002704 -0.000001564 46 1 -0.000000239 0.000001930 -0.000000660 47 1 0.000000169 -0.000001396 -0.000001047 48 1 -0.000000392 0.000003254 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001644 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 0.000000037 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 22 23 24 25 26 27 28 111 DE= 4.87D-11 DEPred=-1.11D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00222 0.00330 0.00343 0.00475 Eigenvalues --- 0.00548 0.00989 0.01214 0.01438 0.01491 Eigenvalues --- 0.01798 0.01844 0.01993 0.02045 0.02062 Eigenvalues --- 0.02128 0.02147 0.02158 0.02171 0.02174 Eigenvalues --- 0.02189 0.02203 0.02206 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02280 0.02358 0.02477 Eigenvalues --- 0.02506 0.02859 0.02901 0.03909 0.04537 Eigenvalues --- 0.04774 0.04919 0.05190 0.05544 0.05601 Eigenvalues --- 0.05671 0.05914 0.06003 0.06428 0.06851 Eigenvalues --- 0.07008 0.08098 0.09194 0.09249 0.12269 Eigenvalues --- 0.13162 0.13523 0.14792 0.15740 0.15921 Eigenvalues --- 0.15996 0.16005 0.16006 0.16010 0.16015 Eigenvalues --- 0.16061 0.16084 0.16234 0.16328 0.17246 Eigenvalues --- 0.17771 0.18496 0.19533 0.20513 0.21846 Eigenvalues --- 0.22504 0.22737 0.23043 0.23711 0.23895 Eigenvalues --- 0.23948 0.24291 0.24822 0.24960 0.25027 Eigenvalues --- 0.25074 0.25879 0.25982 0.26435 0.27090 Eigenvalues --- 0.27745 0.28544 0.29067 0.30129 0.30791 Eigenvalues --- 0.31712 0.32804 0.33351 0.34370 0.34444 Eigenvalues --- 0.34506 0.34544 0.34709 0.34810 0.35123 Eigenvalues --- 0.35367 0.35403 0.35465 0.35486 0.35509 Eigenvalues --- 0.35595 0.35727 0.35859 0.35937 0.36251 Eigenvalues --- 0.37801 0.41205 0.41894 0.42003 0.42422 Eigenvalues --- 0.42839 0.43421 0.44147 0.45346 0.45715 Eigenvalues --- 0.46385 0.46750 0.47346 0.47529 0.47707 Eigenvalues --- 0.47948 0.48758 0.50135 0.50538 0.51966 Eigenvalues --- 0.52712 0.54209 0.55266 0.56446 0.60637 Eigenvalues --- 0.61444 0.64764 1.25756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.28801254D-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: 0.45266 0.54734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001125 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 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 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.675554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712695 2.562047 2 9 0 -3.569347 -1.145744 1.730523 3 9 0 -7.009912 -1.112722 -1.440194 4 8 0 -0.873819 0.292724 -1.257318 5 7 0 -2.132579 2.040582 0.733061 6 7 0 1.550759 -1.017038 0.228909 7 7 0 -1.825394 2.744027 -0.379255 8 7 0 -3.487125 3.761005 0.754781 9 7 0 8.663358 0.924469 -1.671505 10 6 0 -1.561685 -0.208892 -0.138291 11 6 0 -0.886399 -1.561295 0.255622 12 6 0 -1.439533 0.801496 1.027132 13 6 0 -3.038334 -0.457147 -0.476496 14 6 0 -0.805036 -2.512111 -0.941777 15 6 0 0.478821 -1.382240 0.865487 16 6 0 -3.969024 -0.908919 0.460800 17 6 0 -3.519361 -0.240477 -1.770141 18 6 0 2.652611 -0.967561 1.054366 19 6 0 -5.304026 -1.136695 0.169116 20 6 0 -4.850816 -0.454899 -2.114226 21 6 0 -3.124157 2.658649 1.393116 22 6 0 2.404560 -1.314477 2.360294 23 6 0 -5.722118 -0.899994 -1.132136 24 6 0 3.949592 -0.565398 0.490610 25 6 0 -2.668012 3.763313 -0.322802 26 6 0 5.112962 -0.515694 1.274698 27 6 0 4.036619 -0.219878 -0.866637 28 6 0 6.325362 -0.133801 0.724854 29 6 0 5.244059 0.163612 -1.428437 30 6 0 6.398434 0.209020 -0.633955 31 6 0 7.646727 0.603332 -1.205795 32 1 0 -1.526317 -2.011772 1.020275 33 1 0 -0.381759 1.026960 1.184794 34 1 0 -1.860933 0.400190 1.948579 35 1 0 -0.152371 -2.098462 -1.711939 36 1 0 -1.796662 -2.676600 -1.370971 37 1 0 -0.403189 -3.478113 -0.625156 38 1 0 -1.073613 1.247805 -1.313383 39 1 0 -2.815780 0.099223 -2.521698 40 1 0 -5.988852 -1.485997 0.932563 41 1 0 -5.210549 -0.283190 -3.122445 42 1 0 -3.537401 2.281042 2.318057 43 1 0 3.087668 -1.359707 3.196359 44 1 0 -2.682523 4.530227 -1.085212 45 1 0 5.078404 -0.777987 2.326805 46 1 0 3.139474 -0.256523 -1.474006 47 1 0 7.217668 -0.099501 1.340679 48 1 0 5.299277 0.428671 -2.478973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436861 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610000 4.273436 6.297648 0.000000 5 N 5.074672 3.634818 6.201189 2.932762 0.000000 6 N 2.562363 5.337311 8.722394 3.130962 4.813542 7 N 5.929240 4.756349 6.548232 2.772251 1.351461 8 N 7.155182 5.003500 6.401653 4.786114 2.189776 9 N 9.352502 12.864627 15.806804 9.567047 11.116649 10 C 3.860798 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369806 2.393017 3.841149 12 C 3.671423 2.970287 6.386005 2.407819 1.449870 13 C 5.017445 2.372146 4.139073 2.420148 2.919259 14 C 3.916604 4.080387 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023481 4.307280 16 C 5.229541 1.352045 3.591979 3.738472 3.485142 17 C 6.259286 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261125 9.980393 4.400898 5.661290 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405378 4.111147 2.355579 4.136391 4.660824 21 C 5.958070 3.845184 6.111463 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139842 5.872813 23 C 7.497995 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642554 11.141737 5.201627 6.621384 25 C 7.071391 5.396979 6.623925 4.017143 2.090296 26 C 4.702046 8.717065 12.437490 6.550281 7.702323 27 C 4.977347 8.090314 11.097387 4.952554 6.762227 28 C 6.077174 9.997033 13.545304 7.479247 8.732971 29 C 6.294783 9.453547 12.320267 6.121632 7.912640 30 C 6.766916 10.333576 13.497436 7.299400 8.831848 31 C 8.191442 11.725252 14.758620 8.526361 10.072719 32 H 2.767061 2.329898 6.077172 3.305130 4.107508 33 H 3.269195 3.896046 7.443200 2.597140 2.072888 34 H 3.415749 2.314333 6.347021 3.356146 2.059650 35 H 4.385592 4.943070 6.933355 2.538688 5.199128 36 H 4.784636 3.886541 5.443206 3.111501 5.176060 37 H 3.822187 4.584073 7.064570 3.852315 5.940668 38 H 5.207292 4.606856 6.389665 0.977364 2.436768 39 H 6.469591 4.494351 4.497689 2.325363 3.850856 40 H 6.938579 2.570315 2.609957 5.841488 5.229474 41 H 8.361059 5.195079 2.599193 4.755796 5.453324 42 H 5.865771 3.476936 6.140067 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185397 6.699312 44 H 8.004473 6.397770 7.120055 4.610582 3.131595 45 H 4.432601 8.676082 12.666086 7.030030 7.904595 46 H 4.910278 7.487856 10.185492 4.056494 6.159738 47 H 6.775009 10.844644 14.532169 8.507385 9.611258 48 H 7.118728 9.942391 12.448739 6.294286 8.255175 6 7 8 9 10 6 N 0.000000 7 N 5.090568 0.000000 8 N 6.963225 2.254248 0.000000 9 N 7.613809 10.723554 12.710902 0.000000 10 C 3.236548 2.974448 4.501664 10.401286 0.000000 11 C 2.497332 4.452030 5.944729 10.054387 1.562104 12 C 3.589718 2.429041 3.609085 10.457828 1.547261 13 C 4.676628 3.424646 4.417042 11.843416 1.535092 14 C 3.025808 5.383730 7.030212 10.099162 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525710 4.317970 4.703918 12.941604 2.577641 17 C 5.505031 3.702885 4.731609 12.238687 2.548810 18 C 1.377645 5.990299 7.755349 6.865802 4.445030 19 C 6.856090 5.240382 5.256577 14.238121 3.867873 20 C 6.840061 4.732486 5.278702 13.591598 3.844895 21 C 6.059777 2.198949 1.324540 12.302227 3.606844 22 C 2.315221 6.470633 7.940411 7.774369 4.816258 23 C 7.400059 5.387966 5.502777 14.510737 4.332961 24 C 2.454968 6.712632 8.607689 5.395742 5.558488 25 C 6.399544 1.323683 1.353564 11.759165 4.127519 26 C 3.746240 7.842329 9.618833 4.833166 6.829463 27 C 2.831110 6.586765 8.665053 4.833638 5.645495 28 C 4.880872 8.714113 10.557239 3.511224 7.934492 29 C 4.216775 7.598453 9.692329 3.511352 6.936957 30 C 5.074220 8.609441 10.595728 2.591960 7.986477 31 C 6.468756 9.746118 11.737862 1.163423 9.305596 32 H 3.329287 4.966463 6.102475 10.940597 2.143339 33 H 2.970904 2.734713 4.159713 9.485941 2.161044 34 H 4.074978 3.303581 3.919787 11.141839 2.194439 35 H 2.799467 5.293841 7.179042 9.319700 2.834256 36 H 4.064355 5.510673 6.987077 11.066617 2.768446 37 H 3.256413 6.387344 7.988724 10.133107 3.502421 38 H 3.794141 1.917407 4.051977 9.748918 1.934172 39 H 5.280013 3.544844 4.959301 11.540124 2.710778 40 H 7.586882 6.078516 5.815606 15.075767 4.730490 41 H 7.581912 5.305507 5.861619 14.001748 4.714329 42 H 6.413365 3.228129 2.153288 12.907959 4.017073 43 H 3.359356 7.332382 8.683944 7.746088 5.836158 44 H 7.100686 2.103225 2.150503 11.919490 4.961067 45 H 4.111277 8.209127 9.820488 5.633536 7.105726 46 H 2.449962 5.903532 8.063487 5.652172 4.887462 47 H 5.847373 9.634355 11.394708 3.494536 8.903727 48 H 4.845007 7.780143 9.937931 3.494976 7.277230 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814219 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458245 5.915312 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749410 4.804530 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129176 5.439543 22 C 3.914202 4.586035 6.197378 4.758099 2.438752 23 C 5.074186 5.089012 2.797976 5.178112 6.532588 24 C 4.943060 5.585600 7.055362 5.333659 3.585250 25 C 5.644481 3.479057 4.239463 6.575314 6.147463 26 C 6.174474 6.688159 8.337490 6.627303 4.732189 27 C 5.224459 5.883690 7.089673 5.357387 4.124229 28 C 7.366642 7.826861 9.445984 7.699130 5.980002 29 C 6.587402 7.148924 8.359998 6.632336 5.509921 30 C 7.549447 8.033926 9.461562 7.706445 6.310487 31 C 8.923877 9.358705 10.762296 9.011547 7.720853 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150481 2.578139 34 H 2.768256 1.089811 2.828833 4.236812 3.134421 35 H 2.167635 4.191545 3.542459 1.090975 2.748545 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751622 39 H 3.767405 3.870587 2.131180 3.654902 4.951985 40 H 5.147712 5.092923 3.427759 5.606960 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408327 5.626690 43 H 4.947907 5.465518 7.199471 5.797012 3.498508 44 H 6.490804 4.462114 5.036967 7.289722 6.982592 45 H 6.362566 6.831356 8.593188 6.950229 4.863819 46 H 4.571837 5.323758 6.261037 4.574943 3.717463 47 H 8.306028 8.709607 10.421882 8.682976 6.876285 48 H 7.049863 7.605481 8.620345 6.947936 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826400 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782930 4.308981 6.828997 4.544738 4.997698 22 C 6.662968 7.301152 1.373800 8.015932 8.567420 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926121 7.810367 1.470278 9.276810 9.178484 25 C 4.912883 4.341649 7.251675 5.585753 5.076134 26 C 9.126858 9.157718 2.511187 10.493884 10.524513 27 C 8.144151 7.609834 2.482894 9.442509 8.977650 28 C 10.326903 10.156523 3.780587 11.685774 11.535616 29 C 9.465751 8.779384 3.762907 10.747329 10.137029 30 C 10.484868 9.992779 4.273870 11.806923 11.365632 31 C 11.831742 11.212137 5.702388 13.139257 12.575121 32 H 2.737903 3.859551 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633528 5.471903 5.749079 34 H 2.893321 4.121859 4.800254 4.169341 5.116343 35 H 4.550016 3.846053 4.098695 5.568026 4.993848 36 H 3.346526 3.010270 5.347812 4.128532 3.849187 37 H 4.527166 4.637220 4.296694 5.489199 5.580191 38 H 4.022759 2.899188 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803307 7.103984 4.406795 5.371738 43 H 7.581781 8.340961 2.220628 8.923814 9.593775 44 H 5.799099 4.891732 7.954063 6.368644 5.532797 45 H 9.238782 9.539154 2.745818 10.610332 10.881937 46 H 7.395934 6.665436 2.671193 8.646805 8.018351 47 H 11.250397 11.179485 4.655669 12.619079 12.558303 48 H 9.814929 8.872350 4.630205 11.040507 10.195005 21 22 23 24 25 21 C 0.000000 22 C 6.876618 0.000000 23 C 5.078409 8.855041 0.000000 24 C 7.826042 2.538495 9.812606 0.000000 25 C 2.091106 7.662502 5.632851 7.949344 0.000000 26 C 8.828397 3.025229 11.105831 1.403814 9.022497 27 C 8.041711 3.778206 9.786010 1.403238 7.817521 28 C 9.876121 4.409234 12.213813 2.425990 9.857274 29 C 9.176786 4.960038 11.021619 2.426899 8.762485 30 C 10.039394 5.218965 12.181374 2.803782 9.743216 31 C 11.269011 6.623842 13.453305 4.232319 10.824001 32 H 4.950246 4.211136 4.844963 5.688421 6.038123 33 H 3.197898 3.824617 6.131945 4.666701 3.871360 34 H 2.646679 4.615628 5.107841 6.067968 4.137770 35 H 6.411161 4.871920 5.726655 4.901796 6.528289 36 H 6.153642 5.781694 4.315388 6.398601 6.582582 37 H 7.009774 4.634403 5.932514 5.354956 7.593358 38 H 3.677003 5.670880 5.123913 5.636905 3.138652 39 H 4.687380 7.285900 3.372849 7.435455 4.275808 40 H 5.059316 8.515703 2.162760 9.990771 6.337126 41 H 5.779078 9.440014 2.145572 9.850989 5.538653 42 H 1.081144 6.945246 5.176467 8.215647 3.150730 43 H 7.614830 1.080596 9.826471 2.948715 8.470990 44 H 3.136871 8.480005 6.223233 8.510791 1.081498 45 H 8.942273 2.727340 11.341536 2.165877 9.362200 46 H 7.480086 4.044900 8.891497 2.147419 7.156203 47 H 10.703434 5.067720 13.198245 3.408812 10.743146 48 H 9.535204 5.902242 11.182597 3.410022 8.902056 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141464 8.078547 7.521069 8.394646 33 H 5.707873 5.028423 6.822344 6.262921 7.067382 34 H 7.065986 6.564377 8.294461 7.870268 8.655817 35 H 6.256907 4.668109 7.194364 5.858225 7.028482 36 H 7.707917 6.349566 8.765020 7.592223 8.719494 37 H 6.543187 5.512377 7.634157 6.767484 7.736738 38 H 6.934104 5.335555 7.797954 6.411060 7.574443 39 H 8.812247 7.056658 9.703344 8.133903 9.406241 40 H 11.149386 10.264026 12.389974 11.596284 12.600473 41 H 11.223359 9.518549 12.161466 10.600383 11.882900 42 H 9.150907 8.588519 10.278320 9.779252 10.570169 43 H 2.916668 4.325235 4.253686 5.325341 5.300319 44 H 9.581236 8.231533 10.303955 9.056259 10.066789 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387548 3.251303 0.000000 34 H 10.019328 2.606008 1.778809 0.000000 35 H 8.269328 3.059451 4.267545 4.749931 0.000000 36 H 9.998141 2.496626 4.717016 4.526609 1.776005 37 H 9.044141 2.473664 4.855107 4.877537 1.774104 38 H 8.744784 4.034321 2.601601 3.461029 3.493570 39 H 10.556978 4.320253 4.530259 4.581015 3.546728 40 H 13.959472 4.494257 6.149639 4.650775 6.436848 41 H 13.029543 5.807210 6.601971 6.115736 5.556069 42 H 11.845546 4.914972 3.579816 2.546500 6.846850 43 H 6.634568 5.142897 4.666850 5.398411 5.927478 44 H 11.051174 6.969049 4.766480 5.190000 7.122778 45 H 4.580784 6.844822 5.863054 7.048798 6.739148 46 H 4.596370 5.574221 4.595174 6.095033 3.779628 47 H 2.676302 8.956379 7.684043 9.112641 8.223855 48 H 2.676193 8.049177 6.786407 8.418589 6.057657 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173006 4.713258 2.411309 0.000000 40 H 4.929327 6.131447 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420072 7.187048 4.508347 5.357640 4.703168 43 H 6.815526 5.592647 6.667320 8.347176 9.355422 44 H 7.266688 8.339096 3.662642 4.659941 7.155290 45 H 8.033979 6.786208 7.429813 9.305677 11.177180 46 H 5.498438 4.863090 4.476483 6.057166 9.519953 47 H 9.759745 8.564870 8.809349 10.753025 13.285372 48 H 7.824495 7.156656 6.530185 8.121855 11.946815 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485541 7.610388 0.000000 44 H 5.806050 4.167960 9.290763 0.000000 45 H 11.653399 9.142748 2.248901 10.002549 0.000000 46 H 8.511224 8.087004 4.799167 7.547170 4.298550 47 H 13.206581 11.058652 4.699848 11.195228 2.451375 48 H 10.553542 10.223975 6.348142 9.081545 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741633 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1788306237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3357 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000458 -0.000003135 -0.000002124 2 9 0.000000293 -0.000002297 -0.000000806 3 9 -0.000000175 0.000001454 -0.000000254 4 8 -0.000000187 0.000001491 0.000000601 5 7 0.000000022 -0.000001041 0.000002951 6 7 0.000000040 -0.000000236 -0.000001383 7 7 -0.000000165 0.000000344 0.000003759 8 7 -0.000000023 -0.000001095 0.000005202 9 7 -0.000000230 0.000002408 -0.000000006 10 6 -0.000000024 0.000000070 0.000000076 11 6 0.000000100 -0.000000370 -0.000001663 12 6 0.000000105 -0.000001336 0.000001300 13 6 -0.000000069 0.000000431 -0.000000003 14 6 -0.000000036 0.000001096 -0.000002853 15 6 0.000000151 -0.000001084 -0.000001641 16 6 0.000000117 -0.000000753 -0.000000432 17 6 -0.000000227 0.000002004 0.000000344 18 6 0.000000187 -0.000001228 -0.000001404 19 6 0.000000088 -0.000000451 -0.000000512 20 6 -0.000000287 0.000002377 0.000000239 21 6 0.000000107 -0.000001866 0.000003817 22 6 0.000000382 -0.000002836 -0.000001820 23 6 -0.000000123 0.000001132 -0.000000169 24 6 0.000000090 -0.000000467 -0.000001152 25 6 -0.000000254 0.000000305 0.000005154 26 6 0.000000277 -0.000001371 -0.000001236 27 6 -0.000000078 0.000001232 -0.000000791 28 6 0.000000139 -0.000000613 -0.000001118 29 6 -0.000000064 0.000001962 -0.000000352 30 6 -0.000000024 0.000001040 -0.000000573 31 6 -0.000000482 0.000001680 -0.000000105 32 1 0.000000233 -0.000001340 -0.000002147 33 1 0.000000129 -0.000001497 0.000001435 34 1 0.000000261 -0.000002499 0.000000873 35 1 -0.000000156 0.000002076 -0.000002448 36 1 -0.000000086 0.000001587 -0.000002920 37 1 0.000000053 0.000000727 -0.000004104 38 1 -0.000000240 0.000001544 0.000001804 39 1 -0.000000367 0.000002959 0.000000638 40 1 0.000000190 -0.000001419 -0.000000857 41 1 -0.000000437 0.000003600 0.000000510 42 1 0.000000239 -0.000003022 0.000003426 43 1 0.000000513 -0.000003829 -0.000001999 44 1 -0.000000339 0.000001188 0.000006076 45 1 0.000000352 -0.000002680 -0.000001549 46 1 -0.000000221 0.000001910 -0.000000652 47 1 0.000000158 -0.000001379 -0.000001039 48 1 -0.000000392 0.000003228 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000024 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 22 23 24 25 26 27 112 DE= -1.59D-11 DEPred=-7.68D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00057 0.00223 0.00327 0.00349 0.00471 Eigenvalues --- 0.00554 0.00987 0.01211 0.01436 0.01490 Eigenvalues --- 0.01797 0.01842 0.01994 0.02044 0.02062 Eigenvalues --- 0.02128 0.02147 0.02158 0.02171 0.02174 Eigenvalues --- 0.02189 0.02202 0.02206 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02280 0.02359 0.02475 Eigenvalues --- 0.02506 0.02847 0.02899 0.03885 0.04284 Eigenvalues --- 0.04775 0.04918 0.05186 0.05542 0.05598 Eigenvalues --- 0.05670 0.05907 0.05988 0.06428 0.06851 Eigenvalues --- 0.06976 0.08089 0.09187 0.09246 0.12255 Eigenvalues --- 0.13098 0.13466 0.14828 0.15731 0.15920 Eigenvalues --- 0.15996 0.16005 0.16006 0.16010 0.16015 Eigenvalues --- 0.16060 0.16084 0.16231 0.16327 0.17236 Eigenvalues --- 0.17757 0.18463 0.19579 0.20504 0.21838 Eigenvalues --- 0.22506 0.22740 0.23051 0.23711 0.23889 Eigenvalues --- 0.23938 0.24289 0.24821 0.24955 0.25031 Eigenvalues --- 0.25076 0.25884 0.25979 0.26411 0.27108 Eigenvalues --- 0.27747 0.28540 0.29023 0.30068 0.30727 Eigenvalues --- 0.31702 0.32809 0.33302 0.34335 0.34444 Eigenvalues --- 0.34506 0.34543 0.34696 0.34806 0.35110 Eigenvalues --- 0.35367 0.35403 0.35464 0.35486 0.35509 Eigenvalues --- 0.35595 0.35720 0.35859 0.35936 0.36236 Eigenvalues --- 0.37762 0.41201 0.41834 0.42014 0.42419 Eigenvalues --- 0.42831 0.43382 0.44122 0.45331 0.45711 Eigenvalues --- 0.46377 0.46737 0.47340 0.47528 0.47704 Eigenvalues --- 0.47931 0.48756 0.50030 0.50501 0.51953 Eigenvalues --- 0.52700 0.54182 0.55272 0.56427 0.60562 Eigenvalues --- 0.61421 0.64694 1.25765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.35981627D-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: 0.92987 0.07013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000241 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 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1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 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2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 -0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 -0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 -0.00000 -0.00000 -0.00000 0.00715 D2 3.12096 0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D5 -2.80518 0.00000 -0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 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0.00000 0.00000 0.00596 D25 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D26 0.00680 -0.00000 -0.00000 -0.00000 -0.00000 0.00680 D27 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 -0.00000 0.00000 0.00000 -0.92507 D31 1.24619 -0.00000 -0.00000 0.00000 0.00000 1.24619 D32 -2.98929 -0.00000 -0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 0.00000 -0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 -0.00000 0.00000 0.00000 -0.82389 D35 1.22381 0.00000 -0.00000 0.00000 0.00000 1.22381 D36 1.17114 0.00000 -0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 -0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 -0.00000 0.00000 0.00000 -0.89308 D39 1.15737 0.00000 0.00000 -0.00000 0.00000 1.15737 D40 -0.92727 0.00000 0.00000 -0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 -0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05317 -0.00000 0.00000 -0.00000 -0.00000 -3.05317 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 -0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 -0.00000 0.00000 0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 0.00000 0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 -0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 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-0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13828 0.00000 -0.00000 -0.00000 -0.00000 3.13828 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12388 -0.00000 -0.00000 -0.00000 -0.00000 -3.12388 D90 0.01799 -0.00000 -0.00000 -0.00000 -0.00000 0.01799 D91 0.01631 -0.00000 -0.00000 -0.00000 -0.00000 0.01631 D92 -3.12501 -0.00000 -0.00000 -0.00000 -0.00000 -3.12501 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14123 D102 0.00151 0.00000 -0.00000 0.00000 -0.00000 0.00151 D103 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D104 -3.14036 -0.00000 -0.00000 -0.00000 -0.00000 -3.14036 D105 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D106 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00077 D107 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-2.468846D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712699 2.562045 2 9 0 -3.569346 -1.145743 1.730524 3 9 0 -7.009914 -1.112720 -1.440191 4 8 0 -0.873819 0.292722 -1.257319 5 7 0 -2.132577 2.040581 0.733060 6 7 0 1.550758 -1.017039 0.228908 7 7 0 -1.825392 2.744026 -0.379257 8 7 0 -3.487121 3.761006 0.754781 9 7 0 8.663356 0.924475 -1.671502 10 6 0 -1.561684 -0.208893 -0.138292 11 6 0 -0.886400 -1.561296 0.255621 12 6 0 -1.439532 0.801495 1.027131 13 6 0 -3.038334 -0.457148 -0.476496 14 6 0 -0.805037 -2.512112 -0.941778 15 6 0 0.478821 -1.382242 0.865486 16 6 0 -3.969024 -0.908919 0.460800 17 6 0 -3.519362 -0.240477 -1.770141 18 6 0 2.652610 -0.967563 1.054366 19 6 0 -5.304026 -1.136694 0.169118 20 6 0 -4.850817 -0.454899 -2.114225 21 6 0 -3.124153 2.658650 1.393116 22 6 0 2.404560 -1.314481 2.360293 23 6 0 -5.722119 -0.899992 -1.132134 24 6 0 3.949592 -0.565399 0.490610 25 6 0 -2.668010 3.763312 -0.322803 26 6 0 5.112961 -0.515693 1.274699 27 6 0 4.036618 -0.219879 -0.866637 28 6 0 6.325361 -0.133798 0.724855 29 6 0 5.244058 0.163613 -1.428436 30 6 0 6.398433 0.209023 -0.633954 31 6 0 7.646725 0.603336 -1.205792 32 1 0 -1.526318 -2.011773 1.020274 33 1 0 -0.381757 1.026958 1.184792 34 1 0 -1.860931 0.400190 1.948578 35 1 0 -0.152371 -2.098464 -1.711940 36 1 0 -1.796663 -2.676600 -1.370973 37 1 0 -0.403191 -3.478115 -0.625156 38 1 0 -1.073613 1.247803 -1.313385 39 1 0 -2.815781 0.099221 -2.521698 40 1 0 -5.988852 -1.485994 0.932566 41 1 0 -5.210550 -0.283190 -3.122444 42 1 0 -3.537396 2.281045 2.318058 43 1 0 3.087668 -1.359712 3.196358 44 1 0 -2.682521 4.530226 -1.085214 45 1 0 5.078403 -0.777985 2.326806 46 1 0 3.139474 -0.256525 -1.474006 47 1 0 7.217667 -0.099497 1.340681 48 1 0 5.299277 0.428672 -2.478972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436861 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610001 4.273435 6.297648 0.000000 5 N 5.074673 3.634818 6.201189 2.932762 0.000000 6 N 2.562362 5.337310 8.722394 3.130962 4.813540 7 N 5.929242 4.756348 6.548231 2.772251 1.351461 8 N 7.155184 5.003500 6.401654 4.786114 2.189777 9 N 9.352502 12.864625 15.806804 9.567046 11.116644 10 C 3.860799 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369806 2.393017 3.841149 12 C 3.671424 2.970287 6.386005 2.407819 1.449870 13 C 5.017446 2.372145 4.139073 2.420148 2.919259 14 C 3.916604 4.080388 6.380220 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229540 1.352045 3.591979 3.738471 3.485142 17 C 6.259286 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261124 9.980393 4.400899 5.661288 19 C 6.536949 2.333921 2.345315 4.868746 4.524511 20 C 7.405377 4.111147 2.355579 4.136391 4.660824 21 C 5.958071 3.845185 6.111465 4.205524 1.341979 22 C 1.711924 6.009379 10.154639 5.139843 5.872814 23 C 7.497995 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642552 11.141737 5.201627 6.621381 25 C 7.071393 5.396979 6.623925 4.017143 2.090296 26 C 4.702046 8.717063 12.437490 6.550281 7.702319 27 C 4.977347 8.090313 11.097387 4.952554 6.762224 28 C 6.077174 9.997031 13.545304 7.479247 8.732966 29 C 6.294783 9.453546 12.320268 6.121632 7.912637 30 C 6.766916 10.333574 13.497436 7.299400 8.831843 31 C 8.191441 11.725249 14.758620 8.526360 10.072714 32 H 2.767060 2.329898 6.077171 3.305130 4.107508 33 H 3.269197 3.896046 7.443200 2.597140 2.072888 34 H 3.415750 2.314333 6.347021 3.356146 2.059650 35 H 4.385591 4.943071 6.933356 2.538687 5.199128 36 H 4.784635 3.886542 5.443207 3.111500 5.176060 37 H 3.822186 4.584073 7.064570 3.852315 5.940668 38 H 5.207294 4.606856 6.389665 0.977364 2.436768 39 H 6.469591 4.494351 4.497689 2.325363 3.850857 40 H 6.938578 2.570315 2.609957 5.841488 5.229474 41 H 8.361059 5.195079 2.599193 4.755797 5.453324 42 H 5.865772 3.476937 6.140069 4.881741 2.131562 43 H 2.446002 6.819845 11.113943 6.185399 6.699312 44 H 8.004475 6.397770 7.120055 4.610582 3.131596 45 H 4.432602 8.676080 12.666085 7.030030 7.904592 46 H 4.910278 7.487855 10.185493 4.056494 6.159736 47 H 6.775009 10.844641 14.532168 8.507384 9.611253 48 H 7.118728 9.942390 12.448740 6.294286 8.255171 6 7 8 9 10 6 N 0.000000 7 N 5.090567 0.000000 8 N 6.963223 2.254247 0.000000 9 N 7.613809 10.723549 12.710894 0.000000 10 C 3.236547 2.974447 4.501664 10.401284 0.000000 11 C 2.497332 4.452030 5.944729 10.054387 1.562104 12 C 3.589716 2.429041 3.609085 10.457824 1.547261 13 C 4.676628 3.424645 4.417043 11.843415 1.535092 14 C 3.025809 5.383729 7.030213 10.099163 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525709 4.317969 4.703918 12.941602 2.577641 17 C 5.505031 3.702884 4.731611 12.238687 2.548810 18 C 1.377645 5.990298 7.755347 6.865801 4.445030 19 C 6.856089 5.240381 5.256578 14.238120 3.867872 20 C 6.840061 4.732486 5.278704 13.591598 3.844895 21 C 6.059774 2.198949 1.324540 12.302220 3.606844 22 C 2.315221 6.470634 7.940411 7.774369 4.816259 23 C 7.400059 5.387965 5.502778 14.510736 4.332961 24 C 2.454968 6.712630 8.607686 5.395741 5.558487 25 C 6.399543 1.323683 1.353564 11.759159 4.127519 26 C 3.746240 7.842326 9.618829 4.833165 6.829463 27 C 2.831110 6.586762 8.665050 4.833638 5.645494 28 C 4.880872 8.714110 10.557234 3.511223 7.934491 29 C 4.216776 7.598450 9.692325 3.511351 6.936957 30 C 5.074220 8.609437 10.595722 2.591960 7.986476 31 C 6.468755 9.746113 11.737855 1.163423 9.305594 32 H 3.329287 4.966463 6.102476 10.940597 2.143339 33 H 2.970901 2.734713 4.159713 9.485936 2.161044 34 H 4.074976 3.303581 3.919787 11.141834 2.194439 35 H 2.799468 5.293840 7.179042 9.319701 2.834256 36 H 4.064356 5.510672 6.987077 11.066619 2.768446 37 H 3.256415 6.387343 7.988724 10.133110 3.502421 38 H 3.794141 1.917407 4.051977 9.748916 1.934172 39 H 5.280014 3.544843 4.959302 11.540124 2.710778 40 H 7.586881 6.078515 5.815606 15.075766 4.730490 41 H 7.581912 5.305507 5.861621 14.001748 4.714329 42 H 6.413362 3.228129 2.153288 12.907951 4.017074 43 H 3.359356 7.332383 8.683945 7.746087 5.836159 44 H 7.100685 2.103225 2.150503 11.919484 4.961067 45 H 4.111277 8.209125 9.820484 5.633535 7.105726 46 H 2.449962 5.903530 8.063485 5.652171 4.887462 47 H 5.847373 9.634351 11.394702 3.494535 8.903726 48 H 4.845007 7.780140 9.937927 3.494976 7.277229 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814219 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458243 5.915312 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804530 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439543 22 C 3.914202 4.586035 6.197378 4.758099 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943060 5.585598 7.055362 5.333660 3.585250 25 C 5.644481 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688156 8.337489 6.627304 4.732190 27 C 5.224459 5.883688 7.089673 5.357388 4.124229 28 C 7.366642 7.826858 9.445983 7.699131 5.980002 29 C 6.587403 7.148921 8.359998 6.632337 5.509922 30 C 7.549447 8.033922 9.461562 7.706446 6.310487 31 C 8.923877 9.358700 10.762295 9.011549 7.720853 32 H 1.094130 2.814615 2.635029 2.149473 2.107332 33 H 2.795905 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828833 4.236812 3.134421 35 H 2.167635 4.191545 3.542460 1.090975 2.748545 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606961 6.468852 41 H 5.634107 5.711050 3.427801 5.397402 7.034233 42 H 5.103431 2.873429 3.944147 6.408328 5.626689 43 H 4.947907 5.465519 7.199471 5.797012 3.498508 44 H 6.490804 4.462114 5.036967 7.289722 6.982592 45 H 6.362566 6.831353 8.593187 6.950230 4.863820 46 H 4.571837 5.323756 6.261037 4.574943 3.717464 47 H 8.306028 8.709603 10.421881 8.682978 6.876285 48 H 7.049863 7.605478 8.620345 6.947937 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826400 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308982 6.828995 4.544739 4.997699 22 C 6.662967 7.301152 1.373800 8.015932 8.567420 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926120 7.810368 1.470278 9.276809 9.178484 25 C 4.912883 4.341650 7.251674 5.585752 5.076135 26 C 9.126856 9.157718 2.511187 10.493883 10.524513 27 C 8.144150 7.609835 2.482894 9.442509 8.977651 28 C 10.326902 10.156523 3.780587 11.685773 11.535616 29 C 9.465750 8.779384 3.762907 10.747328 10.137029 30 C 10.484867 9.992779 4.273870 11.806923 11.365633 31 C 11.831740 11.212137 5.702388 13.139256 12.575121 32 H 2.737903 3.859551 4.307549 3.970052 4.827135 33 H 4.140081 4.492504 3.633526 5.471903 5.749079 34 H 2.893321 4.121860 4.800252 4.169340 5.116343 35 H 4.550017 3.846054 4.098695 5.568027 4.993849 36 H 3.346527 3.010270 5.347813 4.128534 3.849187 37 H 4.527167 4.637220 4.296695 5.489199 5.580191 38 H 4.022759 2.899188 4.939517 5.077404 4.219929 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803308 7.103981 4.406797 5.371740 43 H 7.581780 8.340962 2.220628 8.923814 9.593775 44 H 5.799099 4.891732 7.954063 6.368644 5.532797 45 H 9.238780 9.539154 2.745818 10.610331 10.881937 46 H 7.395933 6.665437 2.671193 8.646805 8.018352 47 H 11.250396 11.179485 4.655669 12.619078 12.558303 48 H 9.814928 8.872350 4.630205 11.040507 10.195006 21 22 23 24 25 21 C 0.000000 22 C 6.876617 0.000000 23 C 5.078410 8.855041 0.000000 24 C 7.826038 2.538495 9.812606 0.000000 25 C 2.091106 7.662503 5.632851 7.949341 0.000000 26 C 8.828393 3.025229 11.105831 1.403814 9.022494 27 C 8.041708 3.778206 9.786010 1.403238 7.817519 28 C 9.876115 4.409234 12.213813 2.425990 9.857270 29 C 9.176782 4.960038 11.021619 2.426899 8.762481 30 C 10.039389 5.218965 12.181373 2.803782 9.743211 31 C 11.269004 6.623842 13.453304 4.232318 10.823995 32 H 4.950247 4.211136 4.844962 5.688421 6.038123 33 H 3.197898 3.824618 6.131945 4.666698 3.871360 34 H 2.646679 4.615627 5.107841 6.067966 4.137770 35 H 6.411161 4.871920 5.726656 4.901797 6.528289 36 H 6.153642 5.781694 4.315389 6.398602 6.582581 37 H 7.009775 4.634403 5.932515 5.354957 7.593358 38 H 3.677003 5.670881 5.123912 5.636904 3.138652 39 H 4.687381 7.285901 3.372849 7.435455 4.275808 40 H 5.059317 8.515702 2.162760 9.990770 6.337126 41 H 5.779080 9.440014 2.145572 9.850990 5.538653 42 H 1.081144 6.945245 5.176469 8.215643 3.150730 43 H 7.614830 1.080596 9.826470 2.948715 8.470991 44 H 3.136871 8.480006 6.223233 8.510789 1.081498 45 H 8.942269 2.727340 11.341535 2.165877 9.362196 46 H 7.480083 4.044900 8.891498 2.147420 7.156201 47 H 10.703427 5.067720 13.198244 3.408812 10.743141 48 H 9.535200 5.902242 11.182597 3.410022 8.902053 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810508 6.141464 8.078547 7.521069 8.394646 33 H 5.707870 5.028420 6.822340 6.262917 7.067378 34 H 7.065983 6.564374 8.294457 7.870265 8.655813 35 H 6.256908 4.668110 7.194365 5.858226 7.028483 36 H 7.707918 6.349567 8.765022 7.592224 8.719496 37 H 6.543189 5.512379 7.634160 6.767486 7.736740 38 H 6.934104 5.335554 7.797953 6.411059 7.574441 39 H 8.812247 7.056659 9.703344 8.133903 9.406241 40 H 11.149385 10.264026 12.389972 11.596284 12.600472 41 H 11.223360 9.518550 12.161467 10.600384 11.882901 42 H 9.150902 8.588515 10.278314 9.779247 10.570163 43 H 2.916668 4.325235 4.253686 5.325341 5.300319 44 H 9.581233 8.231531 10.303951 9.056256 10.066784 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387543 3.251304 0.000000 34 H 10.019323 2.606009 1.778809 0.000000 35 H 8.269329 3.059451 4.267544 4.749930 0.000000 36 H 9.998142 2.496626 4.717016 4.526609 1.776005 37 H 9.044144 2.473664 4.855106 4.877537 1.774104 38 H 8.744782 4.034321 2.601601 3.461029 3.493570 39 H 10.556978 4.320253 4.530259 4.581015 3.546728 40 H 13.959471 4.494257 6.149639 4.650775 6.436850 41 H 13.029544 5.807209 6.601971 6.115736 5.556070 42 H 11.845539 4.914973 3.579816 2.546500 6.846851 43 H 6.634568 5.142897 4.666851 5.398410 5.927478 44 H 11.051168 6.969049 4.766480 5.190000 7.122778 45 H 4.580783 6.844823 5.863051 7.048795 6.739149 46 H 4.596370 5.574221 4.595171 6.095031 3.779629 47 H 2.676302 8.956379 7.684038 9.112637 8.223856 48 H 2.676193 8.049177 6.786403 8.418586 6.057658 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173005 4.713258 2.411309 0.000000 40 H 4.929329 6.131447 6.056196 4.951083 0.000000 41 H 4.522244 6.289252 4.767691 2.498410 4.300651 42 H 6.420073 7.187049 4.508347 5.357641 4.703170 43 H 6.815525 5.592647 6.667322 8.347177 9.355421 44 H 7.266688 8.339096 3.662642 4.659941 7.155290 45 H 8.033980 6.786211 7.429812 9.305677 11.177178 46 H 5.498438 4.863092 4.476483 6.057167 9.519953 47 H 9.759747 8.564873 8.809348 10.753025 13.285370 48 H 7.824496 7.156659 6.530184 8.121855 11.946815 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485541 7.610387 0.000000 44 H 5.806050 4.167960 9.290765 0.000000 45 H 11.653399 9.142742 2.248901 10.002546 0.000000 46 H 8.511225 8.087001 4.799167 7.547169 4.298551 47 H 13.206582 11.058645 4.699848 11.195223 2.451375 48 H 10.553543 10.223970 6.348142 9.081542 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741633 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1789008655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003085 -0.000002115 2 9 0.000000280 -0.000002315 -0.000000763 3 9 -0.000000147 0.000001441 -0.000000271 4 8 -0.000000187 0.000001497 0.000000601 5 7 -0.000000029 -0.000001002 0.000002976 6 7 0.000000059 -0.000000318 -0.000001431 7 7 -0.000000046 0.000000471 0.000003743 8 7 -0.000000095 -0.000001216 0.000005246 9 7 -0.000000318 0.000002285 0.000000010 10 6 -0.000000013 0.000000078 0.000000087 11 6 0.000000131 -0.000000393 -0.000001686 12 6 0.000000133 -0.000001386 0.000001314 13 6 -0.000000040 0.000000448 -0.000000000 14 6 -0.000000031 0.000001111 -0.000002862 15 6 0.000000125 -0.000001063 -0.000001598 16 6 0.000000108 -0.000000749 -0.000000448 17 6 -0.000000258 0.000002033 0.000000318 18 6 0.000000275 -0.000001210 -0.000001391 19 6 0.000000052 -0.000000481 -0.000000550 20 6 -0.000000273 0.000002385 0.000000251 21 6 0.000000005 -0.000001863 0.000003815 22 6 0.000000341 -0.000002807 -0.000001831 23 6 -0.000000128 0.000001122 -0.000000148 24 6 0.000000104 -0.000000445 -0.000001150 25 6 -0.000000179 0.000000277 0.000005135 26 6 0.000000170 -0.000001395 -0.000001238 27 6 -0.000000153 0.000001227 -0.000000700 28 6 0.000000080 -0.000000729 -0.000000810 29 6 -0.000000346 0.000001948 -0.000000512 30 6 -0.000000166 0.000000995 -0.000000509 31 6 0.000000070 0.000001915 -0.000000342 32 1 0.000000234 -0.000001345 -0.000002142 33 1 0.000000123 -0.000001487 0.000001440 34 1 0.000000259 -0.000002495 0.000000863 35 1 -0.000000168 0.000002072 -0.000002440 36 1 -0.000000083 0.000001581 -0.000002917 37 1 0.000000059 0.000000727 -0.000004107 38 1 -0.000000239 0.000001550 0.000001810 39 1 -0.000000366 0.000002974 0.000000645 40 1 0.000000198 -0.000001430 -0.000000860 41 1 -0.000000434 0.000003605 0.000000511 42 1 0.000000234 -0.000003032 0.000003399 43 1 0.000000510 -0.000003817 -0.000002007 44 1 -0.000000336 0.000001209 0.000006067 45 1 0.000000369 -0.000002689 -0.000001588 46 1 -0.000000200 0.000001944 -0.000000645 47 1 0.000000228 -0.000001400 -0.000001041 48 1 -0.000000364 0.000003260 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001644 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 0.000000075 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 22 23 24 25 26 27 28 113 Trust test= 0.00D+00 RLast= 6.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00201 0.00330 0.00369 0.00441 Eigenvalues --- 0.00581 0.00985 0.01216 0.01435 0.01489 Eigenvalues --- 0.01794 0.01842 0.01994 0.02054 0.02064 Eigenvalues --- 0.02128 0.02148 0.02158 0.02170 0.02175 Eigenvalues --- 0.02189 0.02202 0.02207 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02278 0.02366 0.02467 Eigenvalues --- 0.02505 0.02789 0.02893 0.03917 0.04677 Eigenvalues --- 0.04807 0.05004 0.05192 0.05545 0.05600 Eigenvalues --- 0.05670 0.05909 0.05975 0.06427 0.06852 Eigenvalues --- 0.07073 0.08078 0.09186 0.09247 0.12259 Eigenvalues --- 0.13127 0.13753 0.14923 0.15743 0.15923 Eigenvalues --- 0.15996 0.16005 0.16006 0.16010 0.16015 Eigenvalues --- 0.16060 0.16085 0.16234 0.16326 0.17225 Eigenvalues --- 0.17779 0.18455 0.19817 0.20525 0.21841 Eigenvalues --- 0.22517 0.22746 0.23079 0.23780 0.23918 Eigenvalues --- 0.24023 0.24292 0.24824 0.24964 0.25057 Eigenvalues --- 0.25086 0.25880 0.25985 0.26400 0.27165 Eigenvalues --- 0.27765 0.28539 0.28984 0.30061 0.30774 Eigenvalues --- 0.31706 0.32810 0.33303 0.34357 0.34444 Eigenvalues --- 0.34509 0.34544 0.34713 0.34813 0.35121 Eigenvalues --- 0.35367 0.35403 0.35465 0.35486 0.35509 Eigenvalues --- 0.35595 0.35724 0.35859 0.35935 0.36242 Eigenvalues --- 0.37761 0.41242 0.41884 0.42010 0.42440 Eigenvalues --- 0.42825 0.43360 0.44163 0.45354 0.45720 Eigenvalues --- 0.46377 0.46719 0.47331 0.47527 0.47706 Eigenvalues --- 0.47913 0.48776 0.49928 0.50453 0.51970 Eigenvalues --- 0.52713 0.54183 0.55289 0.56438 0.60566 Eigenvalues --- 0.61426 0.64696 1.25805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.44230049D-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= 5.03333693D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008851 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 0.00000 0.00000 2.27450 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97260 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94535 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09180 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 0.00000 0.00000 2.07098 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 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-3.14138 D119 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00038 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-7.362792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751877 -1.712543 2.562098 2 9 0 -3.569374 -1.145794 1.730497 3 9 0 -7.009868 -1.112808 -1.440298 4 8 0 -0.873813 0.292782 -1.257263 5 7 0 -2.132660 2.040593 0.733101 6 7 0 1.550776 -1.017007 0.228926 7 7 0 -1.825436 2.744069 -0.379186 8 7 0 -3.487250 3.760982 0.754788 9 7 0 8.663406 0.924272 -1.671601 10 6 0 -1.561692 -0.208859 -0.138257 11 6 0 -0.886383 -1.561249 0.255660 12 6 0 -1.439595 0.801521 1.027179 13 6 0 -3.038329 -0.457145 -0.476499 14 6 0 -0.805003 -2.512067 -0.941737 15 6 0 0.478834 -1.382168 0.865522 16 6 0 -3.969028 -0.908958 0.460768 17 6 0 -3.519333 -0.240462 -1.770150 18 6 0 2.652628 -0.967501 1.054380 19 6 0 -5.304017 -1.136765 0.169050 20 6 0 -4.850774 -0.454912 -2.114269 21 6 0 -3.124285 2.658623 1.393120 22 6 0 2.404574 -1.314342 2.360327 23 6 0 -5.722086 -0.900050 -1.132207 24 6 0 3.949616 -0.565387 0.490602 25 6 0 -2.668084 3.763332 -0.322755 26 6 0 5.113008 -0.515766 1.274661 27 6 0 4.036625 -0.219837 -0.866639 28 6 0 6.325414 -0.133923 0.724796 29 6 0 5.244071 0.163604 -1.428460 30 6 0 6.398469 0.208930 -0.634006 31 6 0 7.646769 0.603184 -1.205869 32 1 0 -1.526293 -2.011737 1.020315 33 1 0 -0.381831 1.027008 1.184877 34 1 0 -1.861014 0.400195 1.948609 35 1 0 -0.152348 -2.098405 -1.711901 36 1 0 -1.796625 -2.676579 -1.370928 37 1 0 -0.403133 -3.478060 -0.625115 38 1 0 -1.073611 1.247863 -1.313315 39 1 0 -2.815743 0.099271 -2.521683 40 1 0 -5.988851 -1.486100 0.932475 41 1 0 -5.210489 -0.283193 -3.122492 42 1 0 -3.537566 2.280988 2.318032 43 1 0 3.087681 -1.359527 3.196395 44 1 0 -2.682577 4.530261 -1.085151 45 1 0 5.078463 -0.778096 2.326759 46 1 0 3.139463 -0.256419 -1.473986 47 1 0 7.217740 -0.099691 1.340598 48 1 0 5.299277 0.428687 -2.478991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436887 0.000000 3 F 8.753486 4.678892 0.000000 4 O 4.609958 4.273437 6.297647 0.000000 5 N 5.074624 3.634833 6.201190 2.932761 0.000000 6 N 2.562362 5.337343 8.722391 3.130964 4.813607 7 N 5.929172 4.756377 6.548266 2.772258 1.351461 8 N 7.155140 5.003519 6.401646 4.786106 2.189776 9 N 9.352502 12.864693 15.806793 9.567078 11.116825 10 C 3.860775 2.898426 5.674068 1.406057 2.478973 11 C 2.833097 3.089690 6.369807 2.393017 3.841149 12 C 3.671381 2.970294 6.386003 2.407821 1.449870 13 C 5.017444 2.372146 4.139073 2.420148 2.919258 14 C 3.916627 4.080353 6.380191 2.823379 5.029361 15 C 1.749877 4.146329 7.840282 3.023462 4.307288 16 C 5.229558 1.352045 3.591979 3.738472 3.485150 17 C 6.259283 3.616167 3.612980 2.747031 3.659554 18 C 2.537943 6.261168 9.980399 4.400885 5.661345 19 C 6.536975 2.333921 2.345315 4.868746 4.524519 20 C 7.405385 4.111147 2.355579 4.136391 4.660816 21 C 5.958039 3.845195 6.111441 4.205515 1.341979 22 C 1.711924 6.009421 10.154658 5.139807 5.872814 23 C 7.498015 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642605 11.141738 5.201629 6.621481 25 C 7.071330 5.397007 6.623951 4.017142 2.090296 26 C 4.702046 8.717137 12.437507 6.550299 7.702465 27 C 4.977346 8.090348 11.097364 4.952551 6.762306 28 C 6.077174 9.997107 13.545317 7.479272 8.733133 29 C 6.294782 9.453589 12.320243 6.121642 7.912749 30 C 6.766915 10.333636 13.497429 7.299421 8.831995 31 C 8.191441 11.725316 14.758610 8.526388 10.072883 32 H 2.767068 2.329892 6.077193 3.305132 4.107500 33 H 3.269123 3.896049 7.443200 2.597148 2.072887 34 H 3.415732 2.314336 6.347013 3.356147 2.059650 35 H 4.385611 4.943040 6.933307 2.538698 5.199133 36 H 4.784655 3.886487 5.443169 3.111529 5.176058 37 H 3.822227 4.584043 7.064551 3.852324 5.940668 38 H 5.207229 4.606867 6.389682 0.977364 2.436765 39 H 6.469576 4.494350 4.497690 2.325360 3.850838 40 H 6.938613 2.570315 2.609957 5.841489 5.229486 41 H 8.361065 5.195079 2.599192 4.755796 5.453312 42 H 5.865762 3.476930 6.140015 4.881729 2.131562 43 H 2.446004 6.819891 11.113968 6.185356 6.699298 44 H 8.004405 6.397803 7.120098 4.610583 3.131596 45 H 4.432598 8.676163 12.666116 7.030048 7.904749 46 H 4.910279 7.487870 10.185453 4.056473 6.159771 47 H 6.775008 10.844730 14.532192 8.507416 9.611443 48 H 7.118728 9.942422 12.448700 6.294293 8.255269 6 7 8 9 10 6 N 0.000000 7 N 5.090609 0.000000 8 N 6.963290 2.254247 0.000000 9 N 7.613808 10.723703 12.711125 0.000000 10 C 3.236570 2.974457 4.501659 10.401334 0.000000 11 C 2.497330 4.452036 5.944727 10.054383 1.562105 12 C 3.589787 2.429040 3.609085 10.457969 1.547261 13 C 4.676639 3.424668 4.417034 11.843444 1.535093 14 C 3.025780 5.383746 7.030205 10.099103 2.554002 15 C 1.299098 4.887207 6.495696 8.873774 2.558901 16 C 5.525727 4.318000 4.703924 12.941643 2.577642 17 C 5.505028 3.702903 4.731584 12.238686 2.548810 18 C 1.377644 5.990319 7.755411 6.865801 4.445044 19 C 6.856101 5.240416 5.256582 14.238145 3.867873 20 C 6.840055 4.732511 5.278679 13.591584 3.844896 21 C 6.059851 2.198949 1.324540 12.302444 3.606836 22 C 2.315221 6.470597 7.940419 7.774369 4.816252 23 C 7.400059 5.387998 5.502768 14.510736 4.332961 24 C 2.454968 6.712694 8.607800 5.395741 5.558515 25 C 6.399592 1.323683 1.353564 11.759350 4.127523 26 C 3.746239 7.842433 9.619006 4.833166 6.829506 27 C 2.831111 6.586813 8.665139 4.833637 5.645513 28 C 4.880871 8.714240 10.557441 3.511225 7.934540 29 C 4.216776 7.598534 9.692454 3.511350 6.936986 30 C 5.074219 8.609557 10.595907 2.591960 7.986519 31 C 6.468755 9.746254 11.738067 1.163423 9.305642 32 H 3.329284 4.966466 6.102470 10.940590 2.143341 33 H 2.970995 2.734701 4.159713 9.486112 2.161047 34 H 4.075056 3.303580 3.919788 11.141992 2.194437 35 H 2.799440 5.293856 7.179035 9.319642 2.834254 36 H 4.064333 5.510700 6.987064 11.066561 2.768450 37 H 3.256367 6.387356 7.988718 10.133005 3.502422 38 H 3.794147 1.917412 4.051971 9.748978 1.934173 39 H 5.280001 3.544850 4.959265 11.540109 2.710776 40 H 7.586897 6.078553 5.815621 15.075799 4.730491 41 H 7.581899 5.305528 5.861588 14.001715 4.714330 42 H 6.413451 3.228129 2.153288 12.908197 4.017060 43 H 3.359356 7.332326 8.683937 7.746085 5.836147 44 H 7.100722 2.103225 2.150503 11.919664 4.961073 45 H 4.111272 8.209240 9.820680 5.633538 7.105772 46 H 2.449965 5.903537 8.063514 5.652170 4.887463 47 H 5.847372 9.634504 11.394944 3.494537 8.903783 48 H 4.845008 7.780213 9.938036 3.494974 7.277252 11 12 13 14 15 11 C 0.000000 12 C 2.546364 0.000000 13 C 2.527048 2.530067 0.000000 14 C 1.531155 3.906303 3.070325 0.000000 15 C 1.505928 2.911185 3.876483 2.488191 0.000000 16 C 3.157571 3.105574 1.395996 3.814189 4.491240 17 C 3.575026 3.638143 1.397087 3.635113 4.922967 18 C 3.676287 4.458303 5.915323 4.280815 2.221034 19 C 4.438826 4.407618 2.451930 4.833884 5.829809 20 C 4.749415 4.804525 2.442796 4.687748 6.176057 21 C 4.910127 2.533954 3.634677 6.129165 5.439561 22 C 3.914203 4.586043 6.197383 4.758104 2.438753 23 C 5.074188 5.089009 2.797976 5.178087 6.532593 24 C 4.943058 5.585691 7.055379 5.333625 3.585250 25 C 5.644483 3.479056 4.239475 6.575321 6.147460 26 C 6.174471 6.688281 8.337523 6.627254 4.732189 27 C 5.224457 5.883766 7.089675 5.357361 4.124229 28 C 7.366639 7.826996 9.446019 7.699075 5.980001 29 C 6.587401 7.149021 8.360007 6.632300 5.509922 30 C 7.549444 8.034049 9.461586 7.706395 6.310487 31 C 8.923874 9.358839 10.762323 9.011492 7.720853 32 H 1.094130 2.814601 2.635044 2.149473 2.107333 33 H 2.795906 1.092967 3.466967 4.150495 2.578150 34 H 2.768257 1.089811 2.828825 4.236807 3.134451 35 H 2.167635 4.191556 3.542434 1.090975 2.748545 36 H 2.172163 4.239760 2.695871 1.092971 3.443098 37 H 2.164129 4.703098 4.011517 1.093110 2.718939 38 H 3.223019 2.410619 2.732661 3.787783 3.751597 39 H 3.767412 3.870577 2.131179 3.654914 4.951975 40 H 5.147709 5.092927 3.427759 5.606921 6.468867 41 H 5.634114 5.711044 3.427801 5.397396 7.034231 42 H 5.103424 2.873431 3.944111 6.408305 5.626719 43 H 4.947908 5.465515 7.199475 5.797022 3.498509 44 H 6.490808 4.462112 5.036987 7.289735 6.982582 45 H 6.362560 6.831485 8.593229 6.950172 4.863815 46 H 4.571837 5.323800 6.261021 4.574937 3.717466 47 H 8.306025 8.709757 10.421927 8.682914 6.876284 48 H 7.049862 7.605566 8.620345 6.947907 6.140165 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.648469 6.826394 0.000000 19 C 1.385349 2.783695 8.007538 0.000000 20 C 2.759429 1.391812 8.161135 2.425675 0.000000 21 C 3.782924 4.308948 6.829073 4.544728 4.997664 22 C 6.662992 7.301146 1.373800 8.015959 8.567421 23 C 2.368726 2.386241 8.655723 1.387114 1.386282 24 C 7.926150 7.810363 1.470279 9.276831 9.178475 25 C 4.912907 4.341652 7.251707 5.585782 5.076144 26 C 9.126906 9.157728 2.511187 10.493924 10.524519 27 C 8.144162 7.609813 2.482894 9.442511 8.977622 28 C 10.326952 10.156533 3.780587 11.685813 11.535619 29 C 9.465769 8.779366 3.762907 10.747333 10.137001 30 C 10.484903 9.992776 4.273870 11.806946 11.365620 31 C 11.831779 11.212135 5.702387 13.139280 12.575108 32 H 2.737913 3.859575 4.307548 3.970067 4.827162 33 H 4.140082 4.492503 3.633598 5.471904 5.749078 34 H 2.893317 4.121849 4.800333 4.169335 5.116332 35 H 4.549981 3.846029 4.098676 5.567982 4.993814 36 H 3.346480 3.010277 5.347796 4.128481 3.849179 37 H 4.527144 4.637224 4.296660 5.489173 5.580189 38 H 4.022772 2.899201 4.939502 5.077420 4.219944 39 H 3.352851 1.084094 6.620371 3.867731 2.148128 40 H 2.152971 3.867081 8.657884 1.083444 3.411923 41 H 3.843509 2.165794 8.929902 3.401703 1.084157 42 H 3.716362 4.803257 7.104083 4.406757 5.371681 43 H 7.581808 8.340954 2.220627 8.923846 9.593776 44 H 5.799132 4.891746 7.954080 6.368685 5.532821 45 H 9.238839 9.539173 2.745815 10.610384 10.881954 46 H 7.395927 6.665398 2.671195 8.646788 8.018307 47 H 11.250457 11.179503 4.655670 12.619130 12.558316 48 H 9.814936 8.872322 4.630205 11.040499 10.194965 21 22 23 24 25 21 C 0.000000 22 C 6.876643 0.000000 23 C 5.078386 8.855057 0.000000 24 C 7.826165 2.538496 9.812610 0.000000 25 C 2.091106 7.662477 5.632874 7.949422 0.000000 26 C 8.828577 3.025229 11.105852 1.403814 9.022628 27 C 8.041808 3.778206 9.785993 1.403238 7.817581 28 C 9.876325 4.409233 12.213831 2.425990 9.857433 29 C 9.176917 4.960037 11.021603 2.426899 8.762581 30 C 10.039575 5.218964 12.181374 2.803781 9.743359 31 C 11.269213 6.623841 13.453305 4.232318 10.824168 32 H 4.950235 4.211141 4.844985 5.688418 6.038124 33 H 3.197903 3.824612 6.131945 4.666816 3.871353 34 H 2.646681 4.615667 5.107832 6.068076 4.137771 35 H 6.411154 4.871924 5.726611 4.901762 6.528294 36 H 6.153619 5.781698 4.315354 6.398571 6.582595 37 H 7.009766 4.634410 5.932498 5.354896 7.593364 38 H 3.676996 5.670830 5.123929 5.636914 3.138652 39 H 4.687341 7.285879 3.372850 7.435436 4.275796 40 H 5.059314 8.515741 2.162760 9.990800 6.337162 41 H 5.779039 9.440008 2.145572 9.850970 5.538657 42 H 1.081144 6.945301 5.176416 8.215792 3.150730 43 H 7.614844 1.080596 9.826490 2.948713 8.470946 44 H 3.136871 8.479965 6.223271 8.510852 1.081498 45 H 8.942472 2.727338 11.341569 2.165875 9.362344 46 H 7.480128 4.044900 8.891463 2.147420 7.156210 47 H 10.703669 5.067720 13.198273 3.408812 10.743333 48 H 9.535316 5.902241 11.182567 3.410022 8.902138 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384949 2.789015 0.000000 29 C 2.790266 1.385856 2.427826 0.000000 30 C 2.412593 2.411693 1.403293 1.402086 0.000000 31 C 3.718202 3.718276 2.452912 2.452699 1.428537 32 H 6.810502 6.141462 8.078541 7.521066 8.394640 33 H 5.708018 5.028528 6.822505 6.263048 7.067535 34 H 7.066128 6.564465 8.294613 7.870375 8.655954 35 H 6.256859 4.668082 7.194310 5.858188 7.028432 36 H 7.707872 6.349543 8.764970 7.592191 8.719448 37 H 6.543099 5.512332 7.634060 6.767422 7.736650 38 H 6.934138 5.335557 7.798000 6.411083 7.574485 39 H 8.812242 7.056625 9.703338 8.133873 9.406224 40 H 11.149436 10.264034 12.390022 11.596296 12.600503 41 H 11.223353 9.518509 12.161455 10.600340 11.882872 42 H 9.151114 8.588633 10.278549 9.779400 10.570371 43 H 2.916667 4.325232 4.253684 5.325338 5.300316 44 H 9.581349 8.231576 10.304098 9.056341 10.066917 45 H 1.084859 3.405124 2.129819 3.875035 3.388623 46 H 3.393701 1.084024 3.872975 2.146594 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410827 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794834 0.000000 33 H 8.387712 3.251283 0.000000 34 H 10.019474 2.605991 1.778809 0.000000 35 H 8.269273 3.059451 4.267575 4.749935 0.000000 36 H 9.998089 2.496625 4.717026 4.526590 1.776005 37 H 9.044045 2.473667 4.855116 4.877533 1.774104 38 H 8.744837 4.034321 2.601596 3.461025 3.493582 39 H 10.556962 4.320276 4.530255 4.581002 3.546717 40 H 13.959504 4.494267 6.149641 4.650772 6.436801 41 H 13.029512 5.807238 6.601969 6.115724 5.556038 42 H 11.845769 4.914954 3.579828 2.546503 6.846835 43 H 6.634565 5.142904 4.666826 5.398441 5.927487 44 H 11.051330 6.969054 4.766470 5.190001 7.122787 45 H 4.580785 6.844813 5.863200 7.048951 6.739094 46 H 4.596369 5.574222 4.595242 6.095086 3.779621 47 H 2.676302 8.956372 7.684216 9.112811 8.223795 48 H 2.676192 8.049175 6.786524 8.418683 6.057627 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990904 4.822604 0.000000 39 H 3.173040 4.713274 2.411315 0.000000 40 H 4.929266 6.131414 6.056213 4.951083 0.000000 41 H 4.522249 6.289256 4.767706 2.498411 4.300650 42 H 6.420029 7.187030 4.508337 5.357589 4.703139 43 H 6.815535 5.592665 6.667257 8.347151 9.355468 44 H 7.266713 8.339106 3.662644 4.659939 7.155338 45 H 8.033926 6.786108 7.429850 9.305679 11.177242 46 H 5.498433 4.863079 4.476458 6.057117 9.519942 47 H 9.759688 8.564760 8.809407 10.753026 13.285433 48 H 7.824469 7.156606 6.530203 8.121816 11.946813 41 42 43 44 45 41 H 0.000000 42 H 6.242836 0.000000 43 H 10.485536 7.610437 0.000000 44 H 5.806069 4.167960 9.290700 0.000000 45 H 11.653404 9.142977 2.248898 10.002676 0.000000 46 H 8.511169 8.087061 4.799166 7.547162 4.298550 47 H 13.206579 11.058915 4.699847 11.195400 2.451378 48 H 10.553486 10.224101 6.348139 9.081613 4.959871 46 47 48 46 H 0.000000 47 H 4.957700 0.000000 48 H 2.478750 4.306848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741637 0.0622679 0.0594894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1763640147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 -0.000001 -0.000007 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2306 1073. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000515 -0.000002617 -0.000001860 2 9 0.000000360 -0.000002296 -0.000000760 3 9 -0.000000182 0.000001470 -0.000000241 4 8 -0.000000025 0.000001719 0.000000793 5 7 0.000000564 -0.000000499 0.000002935 6 7 -0.000000304 -0.000000120 -0.000001343 7 7 -0.000000553 -0.000000114 0.000003569 8 7 -0.000000214 -0.000000995 0.000005322 9 7 -0.000000252 0.000002462 0.000000051 10 6 -0.000000345 -0.000000309 0.000000149 11 6 -0.000000045 -0.000000094 -0.000002030 12 6 0.000000060 -0.000001452 0.000001451 13 6 0.000000114 0.000000527 0.000000034 14 6 -0.000000028 0.000001265 -0.000002683 15 6 0.000000490 -0.000001749 -0.000001913 16 6 0.000000159 -0.000000734 -0.000000560 17 6 -0.000000076 0.000001936 0.000000491 18 6 0.000000559 -0.000000785 -0.000001198 19 6 -0.000000023 -0.000000432 -0.000000620 20 6 -0.000000325 0.000002374 0.000000189 21 6 -0.000000022 -0.000002069 0.000003654 22 6 0.000000380 -0.000003408 -0.000002234 23 6 -0.000000113 0.000001118 -0.000000051 24 6 -0.000000116 -0.000000487 -0.000001031 25 6 0.000000046 0.000000305 0.000005231 26 6 -0.000000205 -0.000001482 -0.000001352 27 6 0.000000159 0.000001283 -0.000000872 28 6 0.000000287 -0.000000499 -0.000001360 29 6 -0.000000197 0.000001815 -0.000000275 30 6 0.000000105 0.000001044 -0.000000407 31 6 -0.000000410 0.000001693 -0.000000170 32 1 0.000000122 -0.000001341 -0.000002122 33 1 0.000000106 -0.000001534 0.000001339 34 1 0.000000292 -0.000002458 0.000000956 35 1 -0.000000151 0.000002059 -0.000002461 36 1 -0.000000141 0.000001573 -0.000002931 37 1 0.000000092 0.000000728 -0.000004101 38 1 -0.000000327 0.000001439 0.000001725 39 1 -0.000000454 0.000002936 0.000000532 40 1 0.000000213 -0.000001391 -0.000000865 41 1 -0.000000388 0.000003609 0.000000531 42 1 0.000000298 -0.000002980 0.000003476 43 1 0.000000310 -0.000003943 -0.000001921 44 1 -0.000000370 0.000001221 0.000006080 45 1 0.000000641 -0.000002572 -0.000001496 46 1 -0.000000339 0.000001881 -0.000000557 47 1 0.000000121 -0.000001382 -0.000001029 48 1 -0.000000389 0.000003286 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000126 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 22 23 24 25 26 27 28 114 DE= 4.64D-11 DEPred=-7.36D-11 R=-6.30D-01 Trust test=-6.30D-01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00225 0.00333 0.00378 0.00482 Eigenvalues --- 0.00557 0.00983 0.01233 0.01437 0.01494 Eigenvalues --- 0.01801 0.01839 0.02004 0.02053 0.02066 Eigenvalues --- 0.02130 0.02148 0.02157 0.02171 0.02177 Eigenvalues --- 0.02189 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02260 0.02268 0.02281 0.02381 0.02487 Eigenvalues --- 0.02507 0.02827 0.02947 0.03902 0.04572 Eigenvalues --- 0.04804 0.04924 0.05182 0.05549 0.05604 Eigenvalues --- 0.05670 0.05917 0.06017 0.06431 0.06862 Eigenvalues --- 0.06995 0.08090 0.09192 0.09252 0.12273 Eigenvalues --- 0.13135 0.13857 0.14896 0.15724 0.15925 Eigenvalues --- 0.15996 0.16006 0.16007 0.16010 0.16014 Eigenvalues --- 0.16062 0.16087 0.16227 0.16332 0.17263 Eigenvalues --- 0.17745 0.18483 0.19598 0.20540 0.21859 Eigenvalues --- 0.22515 0.22751 0.23000 0.23691 0.23927 Eigenvalues --- 0.24003 0.24285 0.24824 0.24952 0.25043 Eigenvalues --- 0.25085 0.25881 0.26003 0.26407 0.27141 Eigenvalues --- 0.27727 0.28534 0.28991 0.30015 0.30806 Eigenvalues --- 0.31732 0.32794 0.33358 0.34356 0.34444 Eigenvalues --- 0.34510 0.34544 0.34697 0.34810 0.35116 Eigenvalues --- 0.35369 0.35403 0.35469 0.35486 0.35512 Eigenvalues --- 0.35595 0.35718 0.35857 0.35929 0.36264 Eigenvalues --- 0.37696 0.41264 0.42018 0.42072 0.42397 Eigenvalues --- 0.42814 0.43218 0.44148 0.45417 0.45712 Eigenvalues --- 0.46363 0.46697 0.47328 0.47528 0.47714 Eigenvalues --- 0.47910 0.48787 0.49701 0.50466 0.51958 Eigenvalues --- 0.52725 0.54206 0.55298 0.56411 0.60586 Eigenvalues --- 0.61425 0.64774 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.35332454D-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: 0.59559 0.40441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007988 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 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D116 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D123 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 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 0.000080 0.000004 NO Predicted change in Energy=-8.878808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751870 -1.712668 2.562072 2 9 0 -3.569354 -1.145732 1.730527 3 9 0 -7.009900 -1.112747 -1.440211 4 8 0 -0.873811 0.292717 -1.257309 5 7 0 -2.132586 2.040590 0.733046 6 7 0 1.550759 -1.017034 0.228926 7 7 0 -1.825389 2.744028 -0.379271 8 7 0 -3.487140 3.761006 0.754735 9 7 0 8.663346 0.924468 -1.671528 10 6 0 -1.561683 -0.208891 -0.138283 11 6 0 -0.886398 -1.561288 0.255647 12 6 0 -1.439540 0.801508 1.027133 13 6 0 -3.038330 -0.457151 -0.476494 14 6 0 -0.805034 -2.512118 -0.941741 15 6 0 0.478822 -1.382228 0.865509 16 6 0 -3.969025 -0.908919 0.460799 17 6 0 -3.519350 -0.240492 -1.770144 18 6 0 2.652614 -0.967555 1.054380 19 6 0 -5.304024 -1.136701 0.169109 20 6 0 -4.850801 -0.454921 -2.114235 21 6 0 -3.124176 2.658657 1.393083 22 6 0 2.404565 -1.314457 2.360311 23 6 0 -5.722108 -0.900011 -1.132148 24 6 0 3.949594 -0.565397 0.490616 25 6 0 -2.668013 3.763310 -0.322837 26 6 0 5.112991 -0.515808 1.274670 27 6 0 4.036589 -0.219766 -0.866605 28 6 0 6.325388 -0.133914 0.724818 29 6 0 5.244025 0.163726 -1.428412 30 6 0 6.398428 0.209022 -0.633964 31 6 0 7.646717 0.603332 -1.205811 32 1 0 -1.526317 -2.011758 1.020304 33 1 0 -0.381767 1.026974 1.184801 34 1 0 -1.860946 0.400209 1.948581 35 1 0 -0.152369 -2.098476 -1.711908 36 1 0 -1.796659 -2.676614 -1.370934 37 1 0 -0.403185 -3.478116 -0.625110 38 1 0 -1.073604 1.247798 -1.313383 39 1 0 -2.815765 0.099204 -2.521699 40 1 0 -5.988853 -1.485999 0.932555 41 1 0 -5.210528 -0.283221 -3.122458 42 1 0 -3.537431 2.281055 2.318021 43 1 0 3.087673 -1.359672 3.196377 44 1 0 -2.682517 4.530219 -1.085253 45 1 0 5.078461 -0.778200 2.326752 46 1 0 3.139422 -0.256324 -1.473947 47 1 0 7.217717 -0.099706 1.340615 48 1 0 5.299219 0.428874 -2.478927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436875 0.000000 3 F 8.753470 4.678892 0.000000 4 O 4.609997 4.273435 6.297648 0.000000 5 N 5.074678 3.634820 6.201191 2.932761 0.000000 6 N 2.562362 5.337315 8.722389 3.130956 4.813546 7 N 5.929241 4.756354 6.548241 2.772252 1.351461 8 N 7.155192 5.003500 6.401648 4.786109 2.189777 9 N 9.352503 12.864628 15.806783 9.567030 11.116647 10 C 3.860801 2.898425 5.674068 1.406057 2.478973 11 C 2.833096 3.089695 6.369804 2.393017 3.841148 12 C 3.671429 2.970288 6.386006 2.407820 1.449870 13 C 5.017451 2.372145 4.139073 2.420148 2.919259 14 C 3.916603 4.080380 6.380210 2.823369 5.029360 15 C 1.749877 4.146314 7.840276 3.023477 4.307282 16 C 5.229551 1.352045 3.591979 3.738472 3.485144 17 C 6.259290 3.616166 3.612980 2.747032 3.659564 18 C 2.537943 6.261134 9.980393 4.400893 5.661300 19 C 6.536961 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660824 21 C 5.958082 3.845182 6.111456 4.205519 1.341979 22 C 1.711924 6.009394 10.154645 5.139838 5.872824 23 C 7.498003 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642562 11.141732 5.201619 6.621393 25 C 7.071395 5.396982 6.623930 4.017141 2.090296 26 C 4.702049 8.717094 12.437500 6.550300 7.702396 27 C 4.977345 8.090295 11.097358 4.952506 6.762160 28 C 6.077177 9.997057 13.545309 7.479259 8.733033 29 C 6.294781 9.453530 12.320236 6.121588 7.912579 30 C 6.766916 10.333579 13.497421 7.299386 8.831849 31 C 8.191442 11.725254 14.758601 8.526344 10.072718 32 H 2.767063 2.329897 6.077174 3.305130 4.107505 33 H 3.269197 3.896046 7.443201 2.597141 2.072888 34 H 3.415761 2.314334 6.347022 3.356147 2.059651 35 H 4.385590 4.943063 6.933340 2.538689 5.199128 36 H 4.784634 3.886529 5.443194 3.111508 5.176060 37 H 3.822183 4.584067 7.064563 3.852317 5.940667 38 H 5.207289 4.606858 6.389668 0.977364 2.436767 39 H 6.469592 4.494351 4.497689 2.325363 3.850854 40 H 6.938591 2.570315 2.609957 5.841488 5.229477 41 H 8.361064 5.195079 2.599193 4.755796 5.453324 42 H 5.865789 3.476929 6.140053 4.881736 2.131562 43 H 2.446002 6.819860 11.113951 6.185392 6.699320 44 H 8.004475 6.397774 7.120063 4.610580 3.131596 45 H 4.432606 8.676132 12.666112 7.030071 7.904724 46 H 4.910273 7.487815 10.185447 4.056405 6.159602 47 H 6.775012 10.844681 14.532183 8.507411 9.611356 48 H 7.118726 9.942358 12.448693 6.294219 8.255067 6 7 8 9 10 6 N 0.000000 7 N 5.090566 0.000000 8 N 6.963230 2.254248 0.000000 9 N 7.613806 10.723539 12.710902 0.000000 10 C 3.236547 2.974449 4.501661 10.401277 0.000000 11 C 2.497331 4.452031 5.944726 10.054382 1.562104 12 C 3.589724 2.429041 3.609086 10.457830 1.547261 13 C 4.676626 3.424650 4.417036 11.843403 1.535092 14 C 3.025806 5.383732 7.030208 10.099155 2.554001 15 C 1.299097 4.887214 6.495690 8.873772 2.558902 16 C 5.525710 4.317976 4.703914 12.941596 2.577641 17 C 5.505025 3.702890 4.731600 12.238665 2.548809 18 C 1.377645 5.990301 7.755363 6.865801 4.445032 19 C 6.856088 5.240390 5.256573 14.238110 3.867872 20 C 6.840055 4.732494 5.278693 13.591574 3.844895 21 C 6.059784 2.198949 1.324540 12.302232 3.606840 22 C 2.315221 6.470635 7.940428 7.774371 4.816261 23 C 7.400055 5.387974 5.502771 14.510718 4.332961 24 C 2.454967 6.712632 8.607702 5.395741 5.558487 25 C 6.399544 1.323683 1.353564 11.759153 4.127518 26 C 3.746239 7.842396 9.618926 4.833166 6.829488 27 C 2.831108 6.586680 8.664975 4.833638 5.645460 28 C 4.880870 8.714168 10.557321 3.511224 7.934511 29 C 4.216773 7.598373 9.692255 3.511351 6.936926 30 C 5.074217 8.609430 10.595732 2.591960 7.986471 31 C 6.468753 9.746104 11.737863 1.163423 9.305588 32 H 3.329287 4.966463 6.102471 10.940595 2.143339 33 H 2.970913 2.734710 4.159715 9.485947 2.161044 34 H 4.074987 3.303581 3.919787 11.141847 2.194439 35 H 2.799465 5.293843 7.179036 9.319692 2.834254 36 H 4.064353 5.510679 6.987070 11.066610 2.768448 37 H 3.256409 6.387345 7.988720 10.133100 3.502421 38 H 3.794135 1.917407 4.051973 9.748898 1.934172 39 H 5.280005 3.544847 4.959290 11.540097 2.710778 40 H 7.586882 6.078524 5.815604 15.075760 4.730490 41 H 7.581904 5.305514 5.861609 14.001718 4.714329 42 H 6.413375 3.228129 2.153288 12.907973 4.017068 43 H 3.359356 7.332380 8.683958 7.746091 5.836160 44 H 7.100684 2.103225 2.150503 11.919470 4.961067 45 H 4.111276 8.209250 9.820649 5.633536 7.105773 46 H 2.449960 5.903370 8.063330 5.652172 4.887395 47 H 5.847372 9.634448 11.394838 3.494536 8.903759 48 H 4.845005 7.780009 9.937796 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070335 0.000000 15 C 1.505929 2.911175 3.876480 2.488191 0.000000 16 C 3.157572 3.105573 1.395996 3.814211 4.491231 17 C 3.575020 3.638149 1.397087 3.635113 4.922967 18 C 3.676288 4.458256 5.915313 4.280830 2.221035 19 C 4.438827 4.407618 2.451930 4.833908 5.829800 20 C 4.749409 4.804530 2.442796 4.687754 6.176056 21 C 4.910127 2.533953 3.634687 6.129171 5.439548 22 C 3.914202 4.586046 6.197382 4.758095 2.438752 23 C 5.074185 5.089012 2.797976 5.178104 6.532588 24 C 4.943058 5.585611 7.055360 5.333653 3.585249 25 C 5.644479 3.479057 4.239462 6.575313 6.147463 26 C 6.174472 6.688218 8.337509 6.627274 4.732190 27 C 5.224455 5.883641 7.089642 5.357409 4.124226 28 C 7.366640 7.826910 9.445997 7.699104 5.980001 29 C 6.587398 7.148882 8.359967 6.632353 5.509919 30 C 7.549443 8.033930 9.461553 7.706438 6.310486 31 C 8.923873 9.358707 10.762285 9.011541 7.720851 32 H 1.094130 2.814612 2.635031 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150483 2.578142 34 H 2.768256 1.089811 2.828832 4.236811 3.134428 35 H 2.167635 4.191547 3.542452 1.090975 2.748544 36 H 2.172163 4.239763 2.695883 1.092971 3.443099 37 H 2.164129 4.703097 4.011522 1.093110 2.718939 38 H 3.223021 2.410622 2.732651 3.787772 3.751617 39 H 3.767405 3.870586 2.131180 3.654902 4.951982 40 H 5.147710 5.092925 3.427759 5.606950 6.468855 41 H 5.634106 5.711050 3.427801 5.397397 7.034231 42 H 5.103427 2.873429 3.944134 6.408319 5.626697 43 H 4.947907 5.465526 7.199475 5.797010 3.498508 44 H 6.490803 4.462113 5.036969 7.289722 6.982590 45 H 6.362566 6.831458 8.593227 6.950182 4.863821 46 H 4.571832 5.323655 6.260979 4.574995 3.717459 47 H 8.306026 8.709682 10.421908 8.682938 6.876285 48 H 7.049858 7.605406 8.620296 6.947970 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648449 6.826396 0.000000 19 C 1.385349 2.783695 8.007521 0.000000 20 C 2.759429 1.391812 8.161137 2.425675 0.000000 21 C 3.782925 4.308971 6.829014 4.544733 4.997688 22 C 6.662977 7.301153 1.373800 8.015941 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926122 7.810360 1.470278 9.276809 9.178475 25 C 4.912885 4.341648 7.251681 5.585757 5.076135 26 C 9.126880 9.157729 2.511187 10.493902 10.524521 27 C 8.144126 7.609798 2.482893 9.442485 8.977616 28 C 10.326920 10.156528 3.780588 11.685787 11.535618 29 C 9.465726 8.779346 3.762906 10.747303 10.136992 30 C 10.484864 9.992762 4.273870 11.806916 11.365614 31 C 11.831735 11.212117 5.702388 13.139247 12.575099 32 H 2.737904 3.859555 4.307549 3.970053 4.827140 33 H 4.140081 4.492504 3.633541 5.471904 5.749080 34 H 2.893321 4.121859 4.800270 4.169341 5.116343 35 H 4.550007 3.846044 4.098690 5.568014 4.993837 36 H 3.346516 3.010270 5.347809 4.128519 3.849182 37 H 4.527161 4.637219 4.296685 5.489192 5.580188 38 H 4.022761 2.899191 4.939513 5.077407 4.219933 39 H 3.352852 1.084094 6.620383 3.867731 2.148128 40 H 2.152971 3.867081 8.657862 1.083443 3.411923 41 H 3.843509 2.165794 8.929910 3.401703 1.084157 42 H 3.716380 4.803293 7.104006 4.406783 5.371723 43 H 7.581791 8.340962 2.220628 8.923825 9.593777 44 H 5.799103 4.891733 7.954066 6.368651 5.532800 45 H 9.238823 9.539184 2.745819 10.610369 10.881963 46 H 7.395886 6.665375 2.671192 8.646761 8.018296 47 H 11.250426 11.179501 4.655670 12.619104 12.558316 48 H 9.814888 8.872293 4.630204 11.040466 10.194950 21 22 23 24 25 21 C 0.000000 22 C 6.876637 0.000000 23 C 5.078402 8.855047 0.000000 24 C 7.826058 2.538496 9.812601 0.000000 25 C 2.091106 7.662509 5.632854 7.949348 0.000000 26 C 8.828486 3.025232 11.105843 1.403814 9.022577 27 C 8.041645 3.778206 9.785980 1.403238 7.817433 28 C 9.876198 4.409237 12.213820 2.425990 9.857343 29 C 9.176726 4.960038 11.021587 2.426899 8.762400 30 C 10.039403 5.218966 12.181360 2.803782 9.743209 31 C 11.269017 6.623843 13.453288 4.232318 10.823990 32 H 4.950241 4.211138 4.844966 5.688421 6.038121 33 H 3.197901 3.824627 6.131946 4.666715 3.871360 34 H 2.646680 4.615646 5.107841 6.067984 4.137770 35 H 6.411156 4.871917 5.726642 4.901790 6.528287 36 H 6.153634 5.781691 4.315378 6.398596 6.582583 37 H 7.009770 4.634395 5.932509 5.354947 7.593357 38 H 3.677000 5.670876 5.123916 5.636897 3.138650 39 H 4.687370 7.285898 3.372849 7.435443 4.275804 40 H 5.059312 8.515714 2.162760 9.990773 6.337132 41 H 5.779068 9.440014 2.145572 9.850978 5.538653 42 H 1.081144 6.945272 5.176453 8.215670 3.150730 43 H 7.614848 1.080596 9.826477 2.948716 8.470994 44 H 3.136871 8.480009 6.223240 8.510791 1.081498 45 H 8.942425 2.727345 11.341565 2.165877 9.362344 46 H 7.479949 4.044897 8.891449 2.147419 7.156034 47 H 10.703554 5.067724 13.198262 3.408812 10.743259 48 H 9.535092 5.902241 11.182549 3.410022 8.901909 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810505 6.141464 8.078545 7.521069 8.394644 33 H 5.707944 5.028369 6.822403 6.262876 7.067390 34 H 7.066048 6.564340 8.294513 7.870236 8.655827 35 H 6.256877 4.668133 7.194337 5.858242 7.028475 36 H 7.707890 6.349585 8.764996 7.592238 8.719488 37 H 6.543136 5.512418 7.634113 6.767517 7.736730 38 H 6.934139 5.335488 7.797979 6.410997 7.574426 39 H 8.812255 7.056616 9.703345 8.133859 9.406219 40 H 11.149407 10.264006 12.389989 11.596263 12.600469 41 H 11.223363 9.518512 12.161464 10.600342 11.882877 42 H 9.151001 8.588464 10.278403 9.779203 10.570186 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581314 8.231436 10.304021 9.056163 10.066776 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794838 0.000000 33 H 8.387554 3.251299 0.000000 34 H 10.019337 2.606004 1.778809 0.000000 35 H 8.269321 3.059451 4.267551 4.749931 0.000000 36 H 9.998134 2.496626 4.717019 4.526605 1.776005 37 H 9.044134 2.473665 4.855108 4.877536 1.774104 38 H 8.744765 4.034321 2.601600 3.461029 3.493572 39 H 10.556953 4.320257 4.530258 4.581014 3.546722 40 H 13.959467 4.494258 6.149640 4.650776 6.436836 41 H 13.029516 5.807214 6.601971 6.115735 5.556058 42 H 11.845561 4.914966 3.579821 2.546501 6.846844 43 H 6.634572 5.142899 4.666855 5.398426 5.927476 44 H 11.051156 6.969048 4.766479 5.190001 7.122777 45 H 4.580784 6.844820 5.863173 7.048902 6.739102 46 H 4.596370 5.574222 4.595059 6.094949 3.779688 47 H 2.676302 8.956376 7.684130 9.112719 8.223816 48 H 2.676193 8.049177 6.786327 8.418528 6.057692 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990881 4.822597 0.000000 39 H 3.173012 4.713259 2.411311 0.000000 40 H 4.929312 6.131439 6.056199 4.951083 0.000000 41 H 4.522242 6.289249 4.767694 2.498410 4.300650 42 H 6.420059 7.187042 4.508343 5.357627 4.703157 43 H 6.815524 5.592643 6.667313 8.347173 9.355436 44 H 7.266691 8.339096 3.662640 4.659939 7.155298 45 H 8.033936 6.786123 7.429882 9.305703 11.177218 46 H 5.498482 4.863181 4.476355 6.057098 9.519914 47 H 9.759710 8.564804 8.809397 10.753037 13.285399 48 H 7.824525 7.156719 6.530085 8.121791 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485541 7.610414 0.000000 44 H 5.806053 4.167960 9.290763 0.000000 45 H 11.653420 9.142904 2.248909 10.002693 0.000000 46 H 8.511168 8.086883 4.799164 7.546990 4.298550 47 H 13.206589 11.058777 4.699855 11.195342 2.451375 48 H 10.553483 10.223878 6.348143 9.081381 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790867031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 363 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 813 237. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000426 -0.000003142 -0.000002081 2 9 0.000000273 -0.000002296 -0.000000770 3 9 -0.000000193 0.000001464 -0.000000254 4 8 -0.000000207 0.000001468 0.000000583 5 7 -0.000000007 -0.000000942 0.000002926 6 7 0.000000050 -0.000000307 -0.000001392 7 7 -0.000000218 0.000000380 0.000003756 8 7 -0.000000052 -0.000001096 0.000005237 9 7 -0.000000262 0.000002404 0.000000017 10 6 0.000000001 0.000000069 0.000000135 11 6 0.000000116 -0.000000388 -0.000001688 12 6 0.000000112 -0.000001356 0.000001300 13 6 -0.000000072 0.000000426 -0.000000047 14 6 -0.000000033 0.000001098 -0.000002875 15 6 0.000000171 -0.000001023 -0.000001657 16 6 0.000000152 -0.000000748 -0.000000431 17 6 -0.000000248 0.000002017 0.000000331 18 6 0.000000220 -0.000001147 -0.000001393 19 6 0.000000011 -0.000000454 -0.000000545 20 6 -0.000000275 0.000002375 0.000000243 21 6 0.000000111 -0.000001926 0.000003877 22 6 0.000000385 -0.000002884 -0.000001846 23 6 -0.000000088 0.000001124 -0.000000151 24 6 0.000000065 -0.000000464 -0.000001148 25 6 -0.000000122 0.000000232 0.000005094 26 6 0.000000253 -0.000001379 -0.000001229 27 6 -0.000000080 0.000001209 -0.000000771 28 6 0.000000111 -0.000000604 -0.000001096 29 6 -0.000000107 0.000001935 -0.000000359 30 6 -0.000000026 0.000001044 -0.000000543 31 6 -0.000000384 0.000001707 -0.000000173 32 1 0.000000253 -0.000001362 -0.000002138 33 1 0.000000127 -0.000001496 0.000001436 34 1 0.000000264 -0.000002487 0.000000860 35 1 -0.000000165 0.000002068 -0.000002437 36 1 -0.000000088 0.000001584 -0.000002925 37 1 0.000000054 0.000000722 -0.000004114 38 1 -0.000000231 0.000001571 0.000001797 39 1 -0.000000365 0.000002968 0.000000641 40 1 0.000000204 -0.000001424 -0.000000845 41 1 -0.000000440 0.000003604 0.000000516 42 1 0.000000223 -0.000003019 0.000003454 43 1 0.000000513 -0.000003831 -0.000002012 44 1 -0.000000352 0.000001208 0.000006074 45 1 0.000000352 -0.000002670 -0.000001566 46 1 -0.000000219 0.000001908 -0.000000662 47 1 0.000000174 -0.000001374 -0.000001028 48 1 -0.000000388 0.000003233 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001643 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 0.000000028 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 22 23 24 25 26 27 28 115 DE= -1.41D-10 DEPred=-8.88D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00213 0.00336 0.00378 0.00481 Eigenvalues --- 0.00565 0.00980 0.01232 0.01440 0.01494 Eigenvalues --- 0.01798 0.01841 0.02000 0.02053 0.02065 Eigenvalues --- 0.02129 0.02149 0.02158 0.02171 0.02176 Eigenvalues --- 0.02189 0.02203 0.02207 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02281 0.02383 0.02478 Eigenvalues --- 0.02505 0.02839 0.02948 0.03922 0.04798 Eigenvalues --- 0.04838 0.04947 0.05187 0.05554 0.05615 Eigenvalues --- 0.05670 0.05917 0.06009 0.06432 0.06864 Eigenvalues --- 0.07066 0.08094 0.09197 0.09252 0.12271 Eigenvalues --- 0.13157 0.14072 0.15017 0.15766 0.15924 Eigenvalues --- 0.15996 0.16006 0.16007 0.16010 0.16015 Eigenvalues --- 0.16062 0.16086 0.16228 0.16348 0.17263 Eigenvalues --- 0.17781 0.18488 0.19932 0.20536 0.21851 Eigenvalues --- 0.22526 0.22780 0.23037 0.23717 0.23933 Eigenvalues --- 0.24034 0.24294 0.24823 0.24961 0.25066 Eigenvalues --- 0.25096 0.25892 0.26024 0.26431 0.27155 Eigenvalues --- 0.27743 0.28539 0.28968 0.30087 0.30942 Eigenvalues --- 0.31728 0.32807 0.33456 0.34369 0.34444 Eigenvalues --- 0.34510 0.34544 0.34711 0.34825 0.35127 Eigenvalues --- 0.35375 0.35403 0.35473 0.35486 0.35515 Eigenvalues --- 0.35596 0.35732 0.35859 0.35934 0.36280 Eigenvalues --- 0.37750 0.41265 0.42083 0.42178 0.42451 Eigenvalues --- 0.42821 0.43284 0.44258 0.45448 0.45707 Eigenvalues --- 0.46368 0.46691 0.47343 0.47529 0.47727 Eigenvalues --- 0.47899 0.48815 0.49815 0.50459 0.52083 Eigenvalues --- 0.52757 0.54247 0.55346 0.56428 0.60662 Eigenvalues --- 0.61425 0.64812 1.25925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.19131058D-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: 0.52929 0.47071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003627 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 -0.00000 0.00000 -0.00000 2.09344 A78 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12095 0.00000 -0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00001 0.00001 3.14078 D5 -2.80517 0.00000 0.00001 -0.00001 -0.00000 -2.80518 D6 -0.72592 -0.00000 0.00001 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0.00000 0.00596 D25 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 -0.00000 -0.00000 0.00000 0.00000 0.00680 D27 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D30 -0.92508 -0.00000 -0.00001 0.00002 0.00001 -0.92507 D31 1.24619 0.00000 -0.00001 0.00002 0.00001 1.24619 D32 -2.98930 -0.00000 -0.00001 0.00002 0.00001 -2.98929 D33 -2.99516 0.00000 -0.00001 0.00002 0.00001 -2.99515 D34 -0.82390 0.00000 -0.00001 0.00002 0.00001 -0.82389 D35 1.22380 0.00000 -0.00001 0.00002 0.00001 1.22381 D36 1.17113 0.00000 -0.00001 0.00002 0.00001 1.17114 D37 -2.94079 0.00000 -0.00001 0.00002 0.00001 -2.94078 D38 -0.89309 -0.00000 -0.00001 0.00002 0.00001 -0.89308 D39 1.15736 0.00000 -0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 -0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 -0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 -0.00000 0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 -0.00000 0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 -0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 -0.00000 0.00000 0.00000 -0.96854 D46 -3.05317 0.00000 -0.00000 0.00000 0.00000 -3.05317 D47 1.12997 0.00000 -0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 -0.00000 0.00001 0.00000 -3.09966 D49 0.04684 -0.00000 -0.00000 0.00001 0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 0.00001 0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00001 0.00000 -2.01340 D52 -0.98961 0.00000 -0.00000 0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 -0.00000 0.00001 0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 -0.00000 0.00000 0.00000 -1.07263 D58 3.10725 0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 0.00000 1.01948 D60 -3.11785 0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 1.06203 0.00000 -0.00000 0.00000 0.00000 1.06203 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92644 -0.00000 -0.00002 0.00003 0.00001 1.92645 D64 -1.24651 -0.00000 -0.00003 0.00004 0.00001 -1.24650 D65 -2.17327 -0.00000 -0.00002 0.00003 0.00001 -2.17326 D66 0.93697 0.00000 -0.00003 0.00004 0.00001 0.93698 D67 -0.11124 -0.00000 -0.00002 0.00003 0.00001 -0.11123 D68 2.99900 0.00000 -0.00003 0.00004 0.00001 2.99901 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12905 -0.00000 -0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 -0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 -0.00001 -0.00001 3.13829 D87 -3.14030 -0.00000 0.00001 -0.00001 0.00000 -3.14030 D88 -0.00195 -0.00000 0.00000 -0.00001 -0.00000 -0.00196 D89 -3.12378 -0.00000 -0.00000 -0.00006 -0.00006 -3.12384 D90 0.01809 -0.00000 -0.00001 -0.00005 -0.00006 0.01803 D91 0.01642 -0.00000 -0.00001 -0.00006 -0.00006 0.01635 D92 -3.12490 -0.00000 -0.00001 -0.00005 -0.00006 -3.12496 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00152 0.00000 -0.00000 -0.00000 -0.00001 0.00152 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D104 -3.14034 -0.00000 -0.00000 -0.00001 -0.00001 -3.14035 D105 3.14146 -0.00000 0.00000 -0.00000 0.00000 3.14146 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 -0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 0.00001 0.00001 3.14021 D112 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 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 0.000036 0.000004 NO Predicted change in Energy=-8.136558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712707 2.562051 2 9 0 -3.569344 -1.145731 1.730530 3 9 0 -7.009914 -1.112722 -1.440183 4 8 0 -0.873817 0.292709 -1.257323 5 7 0 -2.132568 2.040585 0.733045 6 7 0 1.550756 -1.017041 0.228915 7 7 0 -1.825380 2.744022 -0.379276 8 7 0 -3.487112 3.761010 0.754751 9 7 0 8.663343 0.924501 -1.671501 10 6 0 -1.561683 -0.208897 -0.138293 11 6 0 -0.886401 -1.561299 0.255629 12 6 0 -1.439527 0.801498 1.027124 13 6 0 -3.038333 -0.457150 -0.476494 14 6 0 -0.805040 -2.512122 -0.941765 15 6 0 0.478819 -1.382246 0.865493 16 6 0 -3.969023 -0.908914 0.460806 17 6 0 -3.519361 -0.240487 -1.770140 18 6 0 2.652609 -0.967568 1.054372 19 6 0 -5.304026 -1.136689 0.169125 20 6 0 -4.850816 -0.454908 -2.114222 21 6 0 -3.124146 2.658658 1.393094 22 6 0 2.404561 -1.314488 2.360298 23 6 0 -5.722118 -0.899994 -1.132129 24 6 0 3.949589 -0.565399 0.490615 25 6 0 -2.667997 3.763309 -0.322831 26 6 0 5.112970 -0.515745 1.274689 27 6 0 4.036601 -0.219821 -0.866618 28 6 0 6.325368 -0.133844 0.724844 29 6 0 5.244038 0.163678 -1.428418 30 6 0 6.398424 0.209037 -0.633951 31 6 0 7.646714 0.603357 -1.205791 32 1 0 -1.526321 -2.011770 1.020284 33 1 0 -0.381751 1.026959 1.184784 34 1 0 -1.860927 0.400200 1.948574 35 1 0 -0.152373 -2.098479 -1.711929 36 1 0 -1.796666 -2.676610 -1.370959 37 1 0 -0.403196 -3.478124 -0.625138 38 1 0 -1.073608 1.247791 -1.313395 39 1 0 -2.815780 0.099206 -2.521700 40 1 0 -5.988851 -1.485984 0.932575 41 1 0 -5.210550 -0.283205 -3.122442 42 1 0 -3.537392 2.281059 2.318037 43 1 0 3.087668 -1.359718 3.196364 44 1 0 -2.682506 4.530218 -1.085247 45 1 0 5.078426 -0.778088 2.326784 46 1 0 3.139446 -0.256427 -1.473975 47 1 0 7.217684 -0.099585 1.340657 48 1 0 5.299245 0.428784 -2.478943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436862 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610006 4.273435 6.297648 0.000000 5 N 5.074684 3.634819 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130959 4.813533 7 N 5.929252 4.756350 6.548236 2.772251 1.351461 8 N 7.155197 5.003500 6.401651 4.786111 2.189777 9 N 9.352502 12.864615 15.806795 9.567033 11.116617 10 C 3.860804 2.898424 5.674068 1.406058 2.478973 11 C 2.833095 3.089695 6.369804 2.393016 3.841148 12 C 3.671434 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919260 14 C 3.916599 4.080387 6.380219 2.823364 5.029359 15 C 1.749877 4.146306 7.840275 3.023483 4.307279 16 C 5.229542 1.352045 3.591979 3.738471 3.485143 17 C 6.259289 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261121 9.980392 4.400899 5.661285 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405379 4.111147 2.355579 4.136392 4.660825 21 C 5.958084 3.845184 6.111461 4.205521 1.341979 22 C 1.711924 6.009378 10.154639 5.139847 5.872819 23 C 7.497995 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141735 5.201623 6.621371 25 C 7.071404 5.396979 6.623926 4.017141 2.090296 26 C 4.702048 8.717067 12.437493 6.550290 7.702339 27 C 4.977345 8.090296 11.097375 4.952528 6.762174 28 C 6.077176 9.997032 13.545305 7.479251 8.732977 29 C 6.294782 9.453529 12.320254 6.121606 7.912586 30 C 6.766916 10.333566 13.497429 7.299389 8.831822 31 C 8.191442 11.725240 14.758612 8.526348 10.072689 32 H 2.767060 2.329896 6.077168 3.305130 4.107508 33 H 3.269209 3.896046 7.443200 2.597140 2.072888 34 H 3.415760 2.314333 6.347021 3.356147 2.059651 35 H 4.385587 4.943070 6.933356 2.538686 5.199126 36 H 4.784631 3.886543 5.443206 3.111499 5.176060 37 H 3.822177 4.584073 7.064569 3.852314 5.940667 38 H 5.207301 4.606856 6.389666 0.977365 2.436767 39 H 6.469594 4.494351 4.497689 2.325363 3.850857 40 H 6.938578 2.570315 2.609957 5.841488 5.229476 41 H 8.361061 5.195079 2.599193 4.755797 5.453325 42 H 5.865786 3.476934 6.140063 4.881739 2.131563 43 H 2.446002 6.819844 11.113943 6.185402 6.699318 44 H 8.004486 6.397771 7.120057 4.610580 3.131596 45 H 4.432605 8.676094 12.666095 7.030051 7.904641 46 H 4.910275 7.487829 10.185474 4.056447 6.159654 47 H 6.775011 10.844648 14.532173 8.507395 9.611281 48 H 7.118726 9.942366 12.448721 6.294248 8.255096 6 7 8 9 10 6 N 0.000000 7 N 5.090558 0.000000 8 N 6.963216 2.254248 0.000000 9 N 7.613807 10.723517 12.710863 0.000000 10 C 3.236543 2.974448 4.501662 10.401272 0.000000 11 C 2.497332 4.452030 5.944727 10.054384 1.562104 12 C 3.589709 2.429041 3.609086 10.457805 1.547262 13 C 4.676625 3.424647 4.417040 11.843404 1.535092 14 C 3.025812 5.383729 7.030210 10.099167 2.554001 15 C 1.299098 4.887215 6.495687 8.873773 2.558902 16 C 5.525706 4.317972 4.703916 12.941592 2.577641 17 C 5.505029 3.702887 4.731606 12.238677 2.548810 18 C 1.377645 5.990294 7.755345 6.865801 4.445029 19 C 6.856087 5.240385 5.256575 14.238111 3.867872 20 C 6.840060 4.732489 5.278699 13.591588 3.844895 21 C 6.059768 2.198949 1.324540 12.302193 3.606842 22 C 2.315221 6.470639 7.940419 7.774370 4.816261 23 C 7.400057 5.387969 5.502774 14.510727 4.332961 24 C 2.454968 6.712618 8.607677 5.395741 5.558483 25 C 6.399535 1.323683 1.353564 11.759125 4.127518 26 C 3.746239 7.842346 9.618855 4.833166 6.829470 27 C 2.831109 6.586705 8.664993 4.833638 5.645472 28 C 4.880871 8.714120 10.557250 3.511223 7.934495 29 C 4.216774 7.598391 9.692265 3.511351 6.936935 30 C 5.074219 8.609412 10.595699 2.591960 7.986467 31 C 6.468754 9.746084 11.737827 1.163423 9.305583 32 H 3.329288 4.966464 6.102474 10.940597 2.143339 33 H 2.970893 2.734712 4.159714 9.485915 2.161044 34 H 4.074970 3.303581 3.919787 11.141817 2.194439 35 H 2.799470 5.293838 7.179038 9.319704 2.834255 36 H 4.064358 5.510673 6.987074 11.066622 2.768446 37 H 3.256419 6.387343 7.988722 10.133119 3.502421 38 H 3.794136 1.917406 4.051974 9.748896 1.934172 39 H 5.280012 3.544845 4.959297 11.540113 2.710778 40 H 7.586879 6.078519 5.815605 15.075757 4.730490 41 H 7.581911 5.305510 5.861615 14.001739 4.714329 42 H 6.413357 3.228129 2.153287 12.907928 4.017072 43 H 3.359356 7.332388 8.683953 7.746090 5.836161 44 H 7.100676 2.103225 2.150503 11.919445 4.961066 45 H 4.111277 8.209174 9.820546 5.633535 7.105745 46 H 2.449960 5.903436 8.063391 5.652172 4.887424 47 H 5.847372 9.634379 11.394741 3.494536 8.903736 48 H 4.845005 7.780052 9.937835 3.494976 7.277198 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157572 3.105572 1.395996 3.814219 4.491227 17 C 3.575019 3.638150 1.397086 3.635116 4.922969 18 C 3.676289 4.458241 5.915311 4.280835 2.221035 19 C 4.438827 4.407617 2.451930 4.833918 5.829796 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910129 2.533953 3.634692 6.129175 5.439543 22 C 3.914202 4.586039 6.197380 4.758097 2.438752 23 C 5.074185 5.089012 2.797976 5.178113 6.532586 24 C 4.943059 5.585590 7.055358 5.333661 3.585250 25 C 5.644479 3.479057 4.239462 6.575311 6.147463 26 C 6.174474 6.688171 8.337495 6.627295 4.732190 27 C 5.224457 5.883649 7.089655 5.357404 4.124227 28 C 7.366641 7.826866 9.445985 7.699124 5.980002 29 C 6.587400 7.148884 8.359980 6.632351 5.509920 30 C 7.549445 8.033907 9.461553 7.706449 6.310486 31 C 8.923875 9.358683 10.762285 9.011552 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578139 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191544 3.542460 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951986 40 H 5.147711 5.092924 3.427759 5.606961 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944142 6.408326 5.626690 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490802 4.462114 5.036966 7.289720 6.982592 45 H 6.362567 6.831391 8.593203 6.950212 4.863821 46 H 4.571834 5.323692 6.261007 4.574973 3.717460 47 H 8.306027 8.709623 10.421889 8.682965 6.876285 48 H 7.049860 7.605423 8.620318 6.947960 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782929 4.308978 6.828993 4.544737 4.997695 22 C 6.662967 7.301154 1.373800 8.015931 8.567421 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926116 7.810365 1.470278 9.276805 9.178481 25 C 4.912883 4.341648 7.251671 5.585753 5.076134 26 C 9.126861 9.157724 2.511187 10.493886 10.524517 27 C 8.144134 7.609819 2.482894 9.442495 8.977637 28 C 10.326904 10.156525 3.780588 11.685774 11.535618 29 C 9.465734 8.779367 3.762907 10.747313 10.137014 30 C 10.484859 9.992771 4.273870 11.806915 11.365626 31 C 11.831731 11.212127 5.702388 13.139247 12.575112 32 H 2.737901 3.859549 4.307549 3.970049 4.827133 33 H 4.140081 4.492504 3.633523 5.471903 5.749080 34 H 2.893321 4.121859 4.800249 4.169340 5.116343 35 H 4.550017 3.846054 4.098695 5.568027 4.993850 36 H 3.346528 3.010269 5.347813 4.128534 3.849187 37 H 4.527166 4.637219 4.296695 5.489199 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716388 4.803302 7.103981 4.406792 5.371734 43 H 7.581780 8.340963 2.220628 8.923813 9.593776 44 H 5.799100 4.891731 7.954059 6.368645 5.532797 45 H 9.238794 9.539169 2.745819 10.610343 10.881949 46 H 7.395908 6.665409 2.671192 8.646783 8.018329 47 H 11.250403 11.179492 4.655670 12.619084 12.558310 48 H 9.814904 8.872324 4.630205 11.040485 10.194983 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078407 8.855041 0.000000 24 C 7.826030 2.538496 9.812603 0.000000 25 C 2.091106 7.662509 5.632851 7.949331 0.000000 26 C 8.828417 3.025231 11.105835 1.403814 9.022518 27 C 8.041657 3.778206 9.785996 1.403238 7.817459 28 C 9.876130 4.409236 12.213814 2.425990 9.857284 29 C 9.176729 4.960038 11.021604 2.426899 8.762418 30 C 10.039368 5.218966 12.181366 2.803782 9.743185 31 C 11.268980 6.623843 13.453296 4.232318 10.823964 32 H 4.950246 4.211137 4.844960 5.688421 6.038122 33 H 3.197900 3.824623 6.131945 4.666689 3.871361 34 H 2.646680 4.615631 5.107841 6.067958 4.137770 35 H 6.411158 4.871917 5.726656 4.901798 6.528285 36 H 6.153640 5.781692 4.315389 6.398603 6.582579 37 H 7.009773 4.634398 5.932514 5.354961 7.593356 38 H 3.677001 5.670886 5.123913 5.636898 3.138650 39 H 4.687377 7.285904 3.372849 7.435453 4.275806 40 H 5.059315 8.515701 2.162760 9.990766 6.337128 41 H 5.779075 9.440015 2.145572 9.850988 5.538652 42 H 1.081144 6.945254 5.176463 8.215637 3.150730 43 H 7.614838 1.080596 9.826471 2.948716 8.470998 44 H 3.136871 8.480013 6.223234 8.510778 1.081498 45 H 8.942325 2.727344 11.341547 2.165877 9.362254 46 H 7.480000 4.044898 8.891477 2.147419 7.156103 47 H 10.703462 5.067723 13.198250 3.408812 10.743176 48 H 9.535121 5.902241 11.182576 3.410022 8.901956 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521069 8.394646 33 H 5.707888 5.028374 6.822350 6.262873 7.067360 34 H 7.065997 6.564340 8.294464 7.870231 8.655799 35 H 6.256898 4.668127 7.194357 5.858240 7.028486 36 H 7.707909 6.349581 8.765015 7.592236 8.719498 37 H 6.543174 5.512408 7.634149 6.767513 7.736748 38 H 6.934118 5.335516 7.797960 6.411020 7.574426 39 H 8.812254 7.056642 9.703347 8.133885 9.406233 40 H 11.149388 10.264013 12.389973 11.596270 12.600465 41 H 11.223364 9.518537 12.161469 10.600369 11.882894 42 H 9.150927 8.588469 10.278330 9.779200 10.570145 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581257 8.231468 10.303965 9.056188 10.066756 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387523 3.251304 0.000000 34 H 10.019308 2.606010 1.778809 0.000000 35 H 8.269332 3.059451 4.267542 4.749930 0.000000 36 H 9.998145 2.496626 4.717015 4.526610 1.776005 37 H 9.044153 2.473664 4.855105 4.877537 1.774104 38 H 8.744764 4.034321 2.601601 3.461029 3.493569 39 H 10.556968 4.320252 4.530259 4.581015 3.546729 40 H 13.959463 4.494254 6.149639 4.650775 6.436849 41 H 13.029535 5.807207 6.601971 6.115736 5.556071 42 H 11.845518 4.914972 3.579818 2.546501 6.846848 43 H 6.634571 5.142897 4.666856 5.398414 5.927475 44 H 11.051134 6.969048 4.766480 5.190001 7.122775 45 H 4.580783 6.844823 5.863095 7.048831 6.739131 46 H 4.596370 5.574221 4.595096 6.094976 3.779662 47 H 2.676302 8.956379 7.684062 9.112657 8.223843 48 H 2.676193 8.049177 6.786341 8.418538 6.057681 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173004 4.713257 2.411309 0.000000 40 H 4.929329 6.131447 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420071 7.187047 4.508345 5.357636 4.703166 43 H 6.815524 5.592643 6.667326 8.347180 9.355420 44 H 7.266685 8.339094 3.662640 4.659938 7.155292 45 H 8.033964 6.786178 7.429845 9.305693 11.177189 46 H 5.498463 4.863143 4.476414 6.057138 9.519932 47 H 9.759735 8.564852 8.809366 10.753033 13.285376 48 H 7.824516 7.156700 6.530125 8.121827 11.946795 41 42 43 44 45 41 H 0.000000 42 H 6.242893 0.000000 43 H 10.485543 7.610396 0.000000 44 H 5.806049 4.167960 9.290771 0.000000 45 H 11.653411 9.142799 2.248906 10.002606 0.000000 46 H 8.511204 8.086925 4.799166 7.547066 4.298551 47 H 13.206588 11.058680 4.699852 11.195259 2.451374 48 H 10.553521 10.223898 6.348143 9.081437 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794304020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000425 -0.000003164 -0.000001904 2 9 0.000000258 -0.000002309 -0.000000733 3 9 -0.000000140 0.000001473 -0.000000258 4 8 -0.000000238 0.000001500 0.000000622 5 7 -0.000000032 -0.000001058 0.000002847 6 7 0.000000063 -0.000000281 -0.000001317 7 7 -0.000000245 0.000000370 0.000003746 8 7 -0.000000090 -0.000001138 0.000005186 9 7 -0.000000247 0.000002418 0.000000002 10 6 0.000000014 0.000000230 0.000000015 11 6 0.000000193 -0.000000558 -0.000001601 12 6 0.000000133 -0.000001331 0.000001310 13 6 -0.000000040 0.000000376 0.000000141 14 6 -0.000000062 0.000001105 -0.000002876 15 6 0.000000190 -0.000000915 -0.000001794 16 6 0.000000122 -0.000000709 -0.000000564 17 6 -0.000000317 0.000002024 0.000000237 18 6 0.000000228 -0.000001175 -0.000001493 19 6 0.000000024 -0.000000449 -0.000000540 20 6 -0.000000207 0.000002395 0.000000234 21 6 0.000000113 -0.000001842 0.000003937 22 6 0.000000351 -0.000002839 -0.000001909 23 6 -0.000000165 0.000001088 -0.000000097 24 6 0.000000047 -0.000000460 -0.000001159 25 6 -0.000000077 0.000000311 0.000005133 26 6 0.000000227 -0.000001397 -0.000001224 27 6 -0.000000130 0.000001196 -0.000000663 28 6 0.000000143 -0.000000663 -0.000000953 29 6 -0.000000251 0.000002001 -0.000000496 30 6 -0.000000110 0.000001017 -0.000000502 31 6 -0.000000217 0.000001742 -0.000000229 32 1 0.000000266 -0.000001352 -0.000002159 33 1 0.000000138 -0.000001493 0.000001450 34 1 0.000000262 -0.000002482 0.000000854 35 1 -0.000000160 0.000002057 -0.000002447 36 1 -0.000000076 0.000001576 -0.000002928 37 1 0.000000051 0.000000713 -0.000004113 38 1 -0.000000215 0.000001527 0.000001818 39 1 -0.000000373 0.000002964 0.000000641 40 1 0.000000200 -0.000001416 -0.000000847 41 1 -0.000000441 0.000003596 0.000000509 42 1 0.000000232 -0.000003047 0.000003446 43 1 0.000000536 -0.000003844 -0.000002001 44 1 -0.000000350 0.000001182 0.000006083 45 1 0.000000331 -0.000002715 -0.000001589 46 1 -0.000000178 0.000001928 -0.000000673 47 1 0.000000195 -0.000001387 -0.000001031 48 1 -0.000000378 0.000003234 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 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 0.000000031 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 22 23 24 25 26 27 28 116 DE= 5.00D-12 DEPred=-8.14D-12 R=-6.15D-01 Trust test=-6.15D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00059 0.00230 0.00337 0.00376 0.00475 Eigenvalues --- 0.00560 0.00981 0.01219 0.01443 0.01492 Eigenvalues --- 0.01799 0.01838 0.02002 0.02053 0.02065 Eigenvalues --- 0.02129 0.02150 0.02158 0.02171 0.02176 Eigenvalues --- 0.02190 0.02203 0.02208 0.02229 0.02237 Eigenvalues --- 0.02260 0.02268 0.02281 0.02387 0.02480 Eigenvalues --- 0.02505 0.02830 0.02936 0.03908 0.04542 Eigenvalues --- 0.04792 0.04924 0.05190 0.05545 0.05600 Eigenvalues --- 0.05670 0.05925 0.06013 0.06435 0.06870 Eigenvalues --- 0.06993 0.08085 0.09194 0.09257 0.12280 Eigenvalues --- 0.13157 0.13793 0.14914 0.15759 0.15921 Eigenvalues --- 0.15996 0.16005 0.16007 0.16010 0.16015 Eigenvalues --- 0.16061 0.16085 0.16213 0.16336 0.17271 Eigenvalues --- 0.17786 0.18507 0.19690 0.20546 0.21844 Eigenvalues --- 0.22513 0.22789 0.23049 0.23710 0.23905 Eigenvalues --- 0.24003 0.24289 0.24823 0.24965 0.25051 Eigenvalues --- 0.25102 0.25899 0.26023 0.26456 0.27140 Eigenvalues --- 0.27735 0.28531 0.28968 0.30054 0.30734 Eigenvalues --- 0.31721 0.32804 0.33435 0.34356 0.34444 Eigenvalues --- 0.34508 0.34544 0.34697 0.34816 0.35136 Eigenvalues --- 0.35377 0.35403 0.35473 0.35486 0.35517 Eigenvalues --- 0.35596 0.35730 0.35858 0.35933 0.36272 Eigenvalues --- 0.37663 0.41258 0.42087 0.42230 0.42466 Eigenvalues --- 0.42804 0.43283 0.44218 0.45413 0.45722 Eigenvalues --- 0.46367 0.46683 0.47348 0.47529 0.47721 Eigenvalues --- 0.47889 0.48802 0.49780 0.50453 0.52082 Eigenvalues --- 0.52753 0.54275 0.55374 0.56389 0.60602 Eigenvalues --- 0.61420 0.64846 1.25936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.65379431D-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: 0.43148 0.56852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001914 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 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0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 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=-8.747406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712692 2.562060 2 9 0 -3.569349 -1.145728 1.730531 3 9 0 -7.009910 -1.112731 -1.440191 4 8 0 -0.873815 0.292708 -1.257320 5 7 0 -2.132573 2.040587 0.733042 6 7 0 1.550757 -1.017039 0.228920 7 7 0 -1.825382 2.744023 -0.379279 8 7 0 -3.487119 3.761010 0.754740 9 7 0 8.663342 0.924496 -1.671509 10 6 0 -1.561683 -0.208896 -0.138290 11 6 0 -0.886400 -1.561296 0.255637 12 6 0 -1.439531 0.801502 1.027125 13 6 0 -3.038332 -0.457152 -0.476494 14 6 0 -0.805038 -2.512123 -0.941754 15 6 0 0.478820 -1.382240 0.865500 16 6 0 -3.969024 -0.908915 0.460805 17 6 0 -3.519357 -0.240492 -1.770142 18 6 0 2.652611 -0.967564 1.054375 19 6 0 -5.304026 -1.136692 0.169121 20 6 0 -4.850812 -0.454915 -2.114227 21 6 0 -3.124155 2.658660 1.393086 22 6 0 2.404562 -1.314477 2.360304 23 6 0 -5.722115 -0.900001 -1.132134 24 6 0 3.949590 -0.565398 0.490616 25 6 0 -2.668000 3.763309 -0.322838 26 6 0 5.112980 -0.515781 1.274679 27 6 0 4.036593 -0.219787 -0.866610 28 6 0 6.325377 -0.133880 0.724832 29 6 0 5.244030 0.163711 -1.428412 30 6 0 6.398425 0.209034 -0.633955 31 6 0 7.646714 0.603353 -1.205797 32 1 0 -1.526320 -2.011766 1.020293 33 1 0 -0.381756 1.026965 1.184787 34 1 0 -1.860933 0.400205 1.948575 35 1 0 -0.152372 -2.098482 -1.711919 36 1 0 -1.796664 -2.676615 -1.370947 37 1 0 -0.403192 -3.478123 -0.625124 38 1 0 -1.073606 1.247790 -1.313393 39 1 0 -2.815775 0.099200 -2.521700 40 1 0 -5.988853 -1.485986 0.932571 41 1 0 -5.210543 -0.283215 -3.122447 42 1 0 -3.537404 2.281061 2.318028 43 1 0 3.087670 -1.359700 3.196369 44 1 0 -2.682506 4.530217 -1.085255 45 1 0 5.078443 -0.778154 2.326767 46 1 0 3.139432 -0.256367 -1.473959 47 1 0 7.217700 -0.099650 1.340637 48 1 0 5.299229 0.428843 -2.478931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610004 4.273436 6.297647 0.000000 5 N 5.074683 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337310 8.722391 3.130958 4.813537 7 N 5.929249 4.756351 6.548237 2.772251 1.351461 8 N 7.155196 5.003500 6.401651 4.786111 2.189776 9 N 9.352502 12.864619 15.806791 9.567030 11.116623 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671433 2.970288 6.386005 2.407820 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919259 14 C 3.916600 4.080387 6.380218 2.823366 5.029360 15 C 1.749877 4.146310 7.840276 3.023481 4.307280 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259289 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261127 9.980393 4.400897 5.661290 19 C 6.536955 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660825 21 C 5.958084 3.845183 6.111460 4.205521 1.341979 22 C 1.711924 6.009385 10.154642 5.139845 5.872822 23 C 7.497999 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642553 11.141734 5.201622 6.621378 25 C 7.071402 5.396981 6.623928 4.017141 2.090296 26 C 4.702048 8.717080 12.437498 6.550297 7.702365 27 C 4.977345 8.090294 11.097368 4.952516 6.762159 28 C 6.077176 9.997043 13.545308 7.479256 8.733001 29 C 6.294782 9.453528 12.320247 6.121596 7.912573 30 C 6.766916 10.333571 13.497426 7.299387 8.831828 31 C 8.191442 11.725245 14.758608 8.526345 10.072695 32 H 2.767061 2.329899 6.077171 3.305130 4.107508 33 H 3.269205 3.896046 7.443200 2.597141 2.072888 34 H 3.415761 2.314333 6.347021 3.356147 2.059651 35 H 4.385588 4.943069 6.933352 2.538687 5.199127 36 H 4.784632 3.886540 5.443204 3.111502 5.176060 37 H 3.822179 4.584073 7.064569 3.852315 5.940668 38 H 5.207297 4.606857 6.389667 0.977365 2.436767 39 H 6.469594 4.494351 4.497689 2.325363 3.850856 40 H 6.938583 2.570314 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453324 42 H 5.865788 3.476932 6.140060 4.881738 2.131563 43 H 2.446002 6.819851 11.113947 6.185399 6.699319 44 H 8.004483 6.397773 7.120060 4.610580 3.131596 45 H 4.432605 8.676112 12.666104 7.030064 7.904683 46 H 4.910274 7.487821 10.185462 4.056423 6.159617 47 H 6.775011 10.844663 14.532179 8.507405 9.611316 48 H 7.118726 9.942360 12.448709 6.294231 8.255070 6 7 8 9 10 6 N 0.000000 7 N 5.090560 0.000000 8 N 6.963220 2.254247 0.000000 9 N 7.613807 10.723519 12.710869 0.000000 10 C 3.236544 2.974448 4.501662 10.401272 0.000000 11 C 2.497332 4.452030 5.944728 10.054383 1.562104 12 C 3.589714 2.429041 3.609086 10.457810 1.547261 13 C 4.676625 3.424649 4.417040 11.843403 1.535092 14 C 3.025810 5.383730 7.030210 10.099164 2.554001 15 C 1.299097 4.887214 6.495688 8.873773 2.558902 16 C 5.525708 4.317973 4.703916 12.941593 2.577641 17 C 5.505028 3.702888 4.731605 12.238672 2.548810 18 C 1.377645 5.990296 7.755351 6.865801 4.445030 19 C 6.856088 5.240387 5.256576 14.238110 3.867873 20 C 6.840058 4.732491 5.278698 13.591583 3.844895 21 C 6.059773 2.198949 1.324540 12.302201 3.606842 22 C 2.315221 6.470638 7.940422 7.774370 4.816262 23 C 7.400057 5.387971 5.502775 14.510723 4.332961 24 C 2.454968 6.712622 8.607683 5.395741 5.558484 25 C 6.399537 1.323683 1.353564 11.759128 4.127519 26 C 3.746239 7.842370 9.618887 4.833165 6.829479 27 C 2.831109 6.586684 8.664973 4.833637 5.645464 28 C 4.880870 8.714141 10.557279 3.511223 7.934502 29 C 4.216774 7.598373 9.692248 3.511351 6.936928 30 C 5.074218 8.609414 10.595705 2.591960 7.986467 31 C 6.468753 9.746086 11.737833 1.163423 9.305584 32 H 3.329287 4.966464 6.102475 10.940596 2.143339 33 H 2.970899 2.734711 4.159714 9.485923 2.161044 34 H 4.074975 3.303581 3.919787 11.141824 2.194439 35 H 2.799469 5.293840 7.179038 9.319702 2.834255 36 H 4.064357 5.510676 6.987074 11.066619 2.768447 37 H 3.256416 6.387344 7.988722 10.133115 3.502421 38 H 3.794135 1.917407 4.051974 9.748893 1.934172 39 H 5.280010 3.544846 4.959296 11.540107 2.710778 40 H 7.586881 6.078521 5.815605 15.075758 4.730490 41 H 7.581909 5.305512 5.861615 14.001731 4.714329 42 H 6.413363 3.228129 2.153288 12.907938 4.017071 43 H 3.359356 7.332385 8.683955 7.746090 5.836161 44 H 7.100678 2.103225 2.150503 11.919446 4.961067 45 H 4.111277 8.209215 9.820597 5.633535 7.105760 46 H 2.449960 5.903392 8.063349 5.652172 4.887407 47 H 5.847372 9.634413 11.394784 3.494536 8.903747 48 H 4.845005 7.780018 9.937800 3.494976 7.277185 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814218 4.491229 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458246 5.915312 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833916 5.829798 20 C 4.749409 4.804530 2.442796 4.687758 6.176057 21 C 4.910129 2.533953 3.634691 6.129174 5.439544 22 C 3.914202 4.586042 6.197381 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178111 6.532587 24 C 4.943059 5.585596 7.055359 5.333659 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174473 6.688193 8.337502 6.627285 4.732190 27 C 5.224456 5.883638 7.089648 5.357410 4.124227 28 C 7.366641 7.826884 9.445991 7.699115 5.980002 29 C 6.587400 7.148875 8.359972 6.632356 5.509920 30 C 7.549445 8.033913 9.461553 7.706446 6.310486 31 C 8.923874 9.358688 10.762284 9.011549 7.720851 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150481 2.578139 34 H 2.768257 1.089811 2.828832 4.236812 3.134423 35 H 2.167635 4.191545 3.542458 1.090975 2.748545 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732650 3.787769 3.751621 39 H 3.767404 3.870586 2.131180 3.654901 4.951984 40 H 5.147712 5.092924 3.427759 5.606959 6.468853 41 H 5.634106 5.711050 3.427801 5.397400 7.034233 42 H 5.103429 2.873429 3.944140 6.408324 5.626692 43 H 4.947907 5.465525 7.199474 5.797009 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831425 8.593216 6.950196 4.863821 46 H 4.571834 5.323665 6.260992 4.574989 3.717460 47 H 8.306026 8.709650 10.421899 8.682952 6.876285 48 H 7.049860 7.605406 8.620306 6.947969 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648445 6.826399 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782928 4.308977 6.829000 4.544736 4.997693 22 C 6.662971 7.301154 1.373800 8.015936 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810363 1.470278 9.276807 9.178480 25 C 4.912885 4.341649 7.251674 5.585755 5.076136 26 C 9.126870 9.157728 2.511187 10.493894 10.524521 27 C 8.144129 7.609809 2.482893 9.442490 8.977627 28 C 10.326911 10.156528 3.780587 11.685781 11.535619 29 C 9.465729 8.779357 3.762906 10.747308 10.137004 30 C 10.484861 9.992767 4.273870 11.806916 11.365621 31 C 11.831732 11.212123 5.702387 13.139247 12.575107 32 H 2.737903 3.859552 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633529 5.471903 5.749080 34 H 2.893321 4.121859 4.800256 4.169340 5.116343 35 H 4.550015 3.846051 4.098694 5.568024 4.993846 36 H 3.346525 3.010270 5.347812 4.128531 3.849186 37 H 4.527166 4.637220 4.296692 5.489198 5.580191 38 H 4.022760 2.899190 4.939515 5.077406 4.219931 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083443 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716386 4.803300 7.103989 4.406789 5.371731 43 H 7.581785 8.340963 2.220628 8.923818 9.593777 44 H 5.799102 4.891733 7.954061 6.368648 5.532800 45 H 9.238808 9.539178 2.745819 10.610356 10.881958 46 H 7.395896 6.665392 2.671192 8.646772 8.018314 47 H 11.250414 11.179498 4.655670 12.619094 12.558314 48 H 9.814895 8.872309 4.630204 11.040476 10.194968 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078406 8.855044 0.000000 24 C 7.826038 2.538496 9.812603 0.000000 25 C 2.091106 7.662509 5.632853 7.949335 0.000000 26 C 8.828447 3.025231 11.105840 1.403814 9.022546 27 C 8.041641 3.778206 9.785989 1.403238 7.817437 28 C 9.876158 4.409236 12.213818 2.425990 9.857309 29 C 9.176717 4.960038 11.021597 2.426899 8.762398 30 C 10.039376 5.218966 12.181364 2.803782 9.743188 31 C 11.268988 6.623843 13.453293 4.232318 10.823967 32 H 4.950245 4.211137 4.844963 5.688421 6.038123 33 H 3.197900 3.824625 6.131946 4.666697 3.871360 34 H 2.646680 4.615637 5.107841 6.067967 4.137770 35 H 6.411158 4.871917 5.726653 4.901796 6.528286 36 H 6.153639 5.781691 4.315387 6.398601 6.582582 37 H 7.009773 4.634396 5.932514 5.354956 7.593357 38 H 3.677001 5.670883 5.123914 5.636897 3.138651 39 H 4.687375 7.285902 3.372849 7.435449 4.275807 40 H 5.059314 8.515707 2.162761 9.990769 6.337130 41 H 5.779073 9.440015 2.145572 9.850985 5.538654 42 H 1.081144 6.945261 5.176460 8.215647 3.150730 43 H 7.614841 1.080596 9.826474 2.948716 8.470997 44 H 3.136871 8.480011 6.223238 8.510780 1.081498 45 H 8.942374 2.727344 11.341557 2.165877 9.362300 46 H 7.479963 4.044898 8.891464 2.147419 7.156056 47 H 10.703503 5.067723 13.198257 3.408812 10.743215 48 H 9.535093 5.902241 11.182564 3.410022 8.901918 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521069 8.394645 33 H 5.707913 5.028363 6.822372 6.262866 7.067368 34 H 7.066020 6.564333 8.294484 7.870226 8.655807 35 H 6.256888 4.668134 7.194349 5.858246 7.028483 36 H 7.707900 6.349586 8.765007 7.592240 8.719496 37 H 6.543156 5.512419 7.634133 6.767521 7.736744 38 H 6.934129 5.335497 7.797970 6.411004 7.574423 39 H 8.812256 7.056630 9.703348 8.133873 9.406228 40 H 11.149397 10.264009 12.389980 11.596266 12.600466 41 H 11.223366 9.518527 12.161469 10.600358 11.882888 42 H 9.150959 8.588457 10.278359 9.779190 10.570155 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581284 8.231443 10.303989 9.056164 10.066757 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387531 3.251303 0.000000 34 H 10.019315 2.606009 1.778809 0.000000 35 H 8.269330 3.059451 4.267545 4.749930 0.000000 36 H 9.998142 2.496626 4.717017 4.526609 1.776005 37 H 9.044148 2.473665 4.855106 4.877537 1.774104 38 H 8.744761 4.034321 2.601600 3.461029 3.493570 39 H 10.556962 4.320254 4.530259 4.581014 3.546726 40 H 13.959464 4.494257 6.149640 4.650775 6.436846 41 H 13.029528 5.807210 6.601971 6.115735 5.556067 42 H 11.845528 4.914971 3.579819 2.546501 6.846847 43 H 6.634570 5.142898 4.666857 5.398419 5.927476 44 H 11.051135 6.969049 4.766479 5.190001 7.122776 45 H 4.580784 6.844820 5.863135 7.048865 6.739115 46 H 4.596370 5.574223 4.595067 6.094955 3.779681 47 H 2.676302 8.956377 7.684093 9.112684 8.223831 48 H 2.676193 8.049178 6.786323 8.418525 6.057692 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990875 4.822595 0.000000 39 H 3.173007 4.713258 2.411310 0.000000 40 H 4.929325 6.131446 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300651 42 H 6.420068 7.187046 4.508345 5.357634 4.703163 43 H 6.815524 5.592642 6.667322 8.347177 9.355426 44 H 7.266689 8.339095 3.662641 4.659940 7.155295 45 H 8.033949 6.786149 7.429866 9.305700 11.177202 46 H 5.498477 4.863170 4.476378 6.057118 9.519923 47 H 9.759723 8.564829 8.809383 10.753037 13.285386 48 H 7.824525 7.156717 6.530098 8.121810 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242890 0.000000 43 H 10.485542 7.610403 0.000000 44 H 5.806053 4.167960 9.290768 0.000000 45 H 11.653417 9.142849 2.248907 10.002651 0.000000 46 H 8.511188 8.086893 4.799165 7.547016 4.298550 47 H 13.206591 11.058722 4.699853 11.195298 2.451375 48 H 10.553504 10.223875 6.348142 9.081394 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792710050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000463 -0.000003140 -0.000002153 2 9 0.000000297 -0.000002294 -0.000000839 3 9 -0.000000152 0.000001458 -0.000000243 4 8 -0.000000184 0.000001483 0.000000613 5 7 0.000000043 -0.000001031 0.000002879 6 7 0.000000028 -0.000000170 -0.000001356 7 7 -0.000000180 0.000000405 0.000003668 8 7 -0.000000037 -0.000001115 0.000005288 9 7 -0.000000318 0.000002394 0.000000036 10 6 -0.000000017 0.000000107 0.000000032 11 6 0.000000144 -0.000000400 -0.000001651 12 6 0.000000133 -0.000001398 0.000001320 13 6 -0.000000031 0.000000450 0.000000002 14 6 -0.000000037 0.000001101 -0.000002861 15 6 0.000000124 -0.000001121 -0.000001632 16 6 0.000000141 -0.000000778 -0.000000326 17 6 -0.000000283 0.000002001 0.000000274 18 6 0.000000275 -0.000001250 -0.000001415 19 6 0.000000064 -0.000000452 -0.000000506 20 6 -0.000000256 0.000002381 0.000000257 21 6 0.000000000 -0.000001767 0.000003886 22 6 0.000000366 -0.000002819 -0.000001853 23 6 -0.000000154 0.000001150 -0.000000231 24 6 0.000000110 -0.000000468 -0.000001138 25 6 -0.000000169 0.000000195 0.000005148 26 6 0.000000147 -0.000001387 -0.000001243 27 6 -0.000000127 0.000001192 -0.000000708 28 6 0.000000083 -0.000000689 -0.000000806 29 6 -0.000000302 0.000001946 -0.000000513 30 6 -0.000000205 0.000000998 -0.000000553 31 6 0.000000039 0.000001841 -0.000000339 32 1 0.000000210 -0.000001327 -0.000002149 33 1 0.000000133 -0.000001496 0.000001434 34 1 0.000000251 -0.000002512 0.000000895 35 1 -0.000000159 0.000002073 -0.000002448 36 1 -0.000000084 0.000001592 -0.000002919 37 1 0.000000048 0.000000732 -0.000004102 38 1 -0.000000248 0.000001543 0.000001819 39 1 -0.000000370 0.000002953 0.000000648 40 1 0.000000183 -0.000001418 -0.000000850 41 1 -0.000000435 0.000003597 0.000000523 42 1 0.000000251 -0.000003030 0.000003421 43 1 0.000000520 -0.000003834 -0.000001997 44 1 -0.000000344 0.000001194 0.000006076 45 1 0.000000366 -0.000002667 -0.000001577 46 1 -0.000000191 0.000001901 -0.000000657 47 1 0.000000222 -0.000001356 -0.000001029 48 1 -0.000000357 0.000003233 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001643 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 0.000000030 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 22 23 24 25 26 27 117 DE= 5.68D-11 DEPred=-8.75D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00058 0.00230 0.00336 0.00376 0.00476 Eigenvalues --- 0.00563 0.00981 0.01212 0.01447 0.01492 Eigenvalues --- 0.01799 0.01837 0.02001 0.02052 0.02065 Eigenvalues --- 0.02130 0.02150 0.02158 0.02171 0.02176 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02237 Eigenvalues --- 0.02261 0.02268 0.02281 0.02389 0.02479 Eigenvalues --- 0.02505 0.02835 0.02933 0.03903 0.04332 Eigenvalues --- 0.04795 0.04925 0.05196 0.05544 0.05598 Eigenvalues --- 0.05669 0.05920 0.06003 0.06433 0.06872 Eigenvalues --- 0.06977 0.08082 0.09190 0.09253 0.12277 Eigenvalues --- 0.13090 0.13750 0.14934 0.15757 0.15921 Eigenvalues --- 0.15996 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16062 0.16085 0.16210 0.16332 0.17259 Eigenvalues --- 0.17784 0.18508 0.19686 0.20545 0.21853 Eigenvalues --- 0.22511 0.22801 0.23090 0.23713 0.23907 Eigenvalues --- 0.23999 0.24288 0.24824 0.24974 0.25058 Eigenvalues --- 0.25114 0.25917 0.26042 0.26484 0.27163 Eigenvalues --- 0.27738 0.28527 0.29007 0.30102 0.30731 Eigenvalues --- 0.31728 0.32794 0.33439 0.34367 0.34444 Eigenvalues --- 0.34507 0.34544 0.34686 0.34814 0.35129 Eigenvalues --- 0.35378 0.35403 0.35474 0.35486 0.35519 Eigenvalues --- 0.35596 0.35730 0.35862 0.35934 0.36264 Eigenvalues --- 0.37643 0.41267 0.42068 0.42197 0.42472 Eigenvalues --- 0.42796 0.43220 0.44202 0.45405 0.45718 Eigenvalues --- 0.46377 0.46682 0.47394 0.47532 0.47729 Eigenvalues --- 0.47880 0.48796 0.49746 0.50533 0.52102 Eigenvalues --- 0.52756 0.54276 0.55419 0.56377 0.60568 Eigenvalues --- 0.61415 0.64826 1.25965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.42588821D-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: 0.55062 0.44938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001322 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -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 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.431258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712715 2.562052 2 9 0 -3.569345 -1.145722 1.730534 3 9 0 -7.009917 -1.112719 -1.440176 4 8 0 -0.873817 0.292700 -1.257328 5 7 0 -2.132562 2.040585 0.733036 6 7 0 1.550755 -1.017043 0.228917 7 7 0 -1.825376 2.744017 -0.379288 8 7 0 -3.487099 3.761015 0.754741 9 7 0 8.663336 0.924523 -1.671495 10 6 0 -1.561682 -0.208901 -0.138295 11 6 0 -0.886402 -1.561303 0.255630 12 6 0 -1.439523 0.801498 1.027119 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805043 -2.512129 -0.941761 15 6 0 0.478818 -1.382250 0.865494 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519362 -0.240494 -1.770140 18 6 0 2.652608 -0.967572 1.054373 19 6 0 -5.304027 -1.136683 0.169131 20 6 0 -4.850818 -0.454913 -2.114220 21 6 0 -3.124136 2.658664 1.393087 22 6 0 2.404560 -1.314496 2.360298 23 6 0 -5.722121 -0.899993 -1.132124 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667989 3.763307 -0.322843 26 6 0 5.112973 -0.515766 1.274686 27 6 0 4.036593 -0.219797 -0.866611 28 6 0 6.325369 -0.133859 0.724842 29 6 0 5.244029 0.163707 -1.428410 30 6 0 6.398420 0.209047 -0.633947 31 6 0 7.646708 0.603374 -1.205786 32 1 0 -1.526323 -2.011772 1.020287 33 1 0 -0.381747 1.026957 1.184776 34 1 0 -1.860923 0.400204 1.948570 35 1 0 -0.152374 -2.098489 -1.711925 36 1 0 -1.796668 -2.676617 -1.370955 37 1 0 -0.403200 -3.478131 -0.625131 38 1 0 -1.073606 1.247782 -1.313402 39 1 0 -2.815781 0.099194 -2.521702 40 1 0 -5.988853 -1.485972 0.932583 41 1 0 -5.210553 -0.283214 -3.122440 42 1 0 -3.537380 2.281070 2.318033 43 1 0 3.087668 -1.359726 3.196363 44 1 0 -2.682497 4.530214 -1.085262 45 1 0 5.078432 -0.778131 2.326775 46 1 0 3.139436 -0.256389 -1.473964 47 1 0 7.217688 -0.099616 1.340651 48 1 0 5.299232 0.428833 -2.478930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074690 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130958 4.813527 7 N 5.929259 4.756348 6.548234 2.772250 1.351461 8 N 7.155202 5.003499 6.401655 4.786112 2.189776 9 N 9.352503 12.864610 15.806794 9.567028 11.116599 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671440 2.970287 6.386005 2.407819 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307279 16 C 5.229543 1.352045 3.591979 3.738471 3.485142 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661282 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845184 6.111465 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139850 5.872821 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141735 5.201622 6.621364 25 C 7.071410 5.396978 6.623927 4.017142 2.090296 26 C 4.702048 8.717068 12.437495 6.550295 7.702343 27 C 4.977345 8.090290 11.097373 4.952519 6.762151 28 C 6.077176 9.997032 13.545306 7.479253 8.732976 29 C 6.294782 9.453523 12.320252 6.121597 7.912561 30 C 6.766916 10.333562 13.497428 7.299386 8.831808 31 C 8.191442 11.725236 14.758611 8.526343 10.072673 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269216 3.896045 7.443200 2.597141 2.072888 34 H 3.415764 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943074 6.933360 2.538686 5.199126 36 H 4.784629 3.886548 5.443210 3.111497 5.176060 37 H 3.822173 4.584077 7.064572 3.852314 5.940668 38 H 5.207306 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476935 6.140069 4.881740 2.131563 43 H 2.446002 6.819844 11.113943 6.185406 6.699321 44 H 8.004493 6.397770 7.120057 4.610580 3.131596 45 H 4.432605 8.676098 12.666099 7.030060 7.904657 46 H 4.910275 7.487820 10.185470 4.056430 6.159618 47 H 6.775011 10.844650 14.532175 8.507400 9.611287 48 H 7.118727 9.942357 12.448716 6.294234 8.255062 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963210 2.254247 0.000000 9 N 7.613807 10.723499 12.710837 0.000000 10 C 3.236541 2.974447 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589704 2.429041 3.609086 10.457791 1.547261 13 C 4.676624 3.424646 4.417043 11.843400 1.535092 14 C 3.025814 5.383728 7.030212 10.099173 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703918 12.941588 2.577641 17 C 5.505029 3.702886 4.731611 12.238674 2.548810 18 C 1.377645 5.990293 7.755341 6.865801 4.445028 19 C 6.856087 5.240383 5.256578 14.238108 3.867873 20 C 6.840060 4.732489 5.278704 13.591586 3.844895 21 C 6.059762 2.198949 1.324540 12.302170 3.606844 22 C 2.315221 6.470643 7.940420 7.774370 4.816263 23 C 7.400057 5.387967 5.502779 14.510725 4.332961 24 C 2.454968 6.712613 8.607667 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759102 4.127519 26 C 3.746239 7.842353 9.618858 4.833166 6.829473 27 C 2.831109 6.586681 8.664964 4.833638 5.645463 28 C 4.880871 8.714121 10.557247 3.511224 7.934495 29 C 4.216774 7.598364 9.692233 3.511352 6.936926 30 C 5.074218 8.609398 10.595679 2.591960 7.986462 31 C 6.468754 9.746067 11.737804 1.163423 9.305578 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970886 2.734713 4.159713 9.485900 2.161044 34 H 4.074964 3.303581 3.919787 11.141804 2.194439 35 H 2.799472 5.293838 7.179040 9.319710 2.834255 36 H 4.064360 5.510672 6.987077 11.066627 2.768446 37 H 3.256423 6.387342 7.988724 10.133130 3.502421 38 H 3.794134 1.917406 4.051975 9.748886 1.934172 39 H 5.280012 3.544846 4.959302 11.540111 2.710778 40 H 7.586879 6.078516 5.815606 15.075754 4.730490 41 H 7.581911 5.305510 5.861622 14.001738 4.714329 42 H 6.413350 3.228129 2.153288 12.907905 4.017074 43 H 3.359356 7.332393 8.683955 7.746090 5.836163 44 H 7.100672 2.103225 2.150503 11.919421 4.961067 45 H 4.111277 8.209194 9.820563 5.633536 7.105752 46 H 2.449960 5.903397 8.063350 5.652172 4.887410 47 H 5.847372 9.634388 11.394746 3.494536 8.903739 48 H 4.845005 7.780013 9.937791 3.494976 7.277185 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070341 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586041 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585584 7.055357 5.333663 3.585250 25 C 5.644480 3.479057 4.239463 6.575312 6.147463 26 C 6.174473 6.688174 8.337497 6.627292 4.732190 27 C 5.224457 5.883630 7.089649 5.357413 4.124227 28 C 7.366641 7.826865 9.445986 7.699124 5.980002 29 C 6.587400 7.148864 8.359973 6.632360 5.509920 30 C 7.549445 8.033896 9.461550 7.706453 6.310486 31 C 8.923875 9.358670 10.762282 9.011557 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103431 2.873429 3.944146 6.408329 5.626688 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831403 8.593209 6.950205 4.863821 46 H 4.571834 5.323664 6.260997 4.574988 3.717460 47 H 8.306027 8.709627 10.421892 8.682962 6.876285 48 H 7.049861 7.605397 8.620309 6.947972 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828988 4.544739 4.997700 22 C 6.662967 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810365 1.470278 9.276804 9.178481 25 C 4.912883 4.341651 7.251668 5.585753 5.076137 26 C 9.126863 9.157726 2.511187 10.493888 10.524520 27 C 8.144129 7.609814 2.482893 9.442491 8.977633 28 C 10.326904 10.156527 3.780587 11.685775 11.535619 29 C 9.465728 8.779362 3.762906 10.747309 10.137010 30 C 10.484856 9.992769 4.273870 11.806913 11.365624 31 C 11.831728 11.212125 5.702388 13.139245 12.575110 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492504 3.633519 5.471903 5.749080 34 H 2.893321 4.121860 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103975 4.406796 5.371740 43 H 7.581781 8.340965 2.220628 8.923813 9.593777 44 H 5.799099 4.891733 7.954058 6.368645 5.532799 45 H 9.238798 9.539174 2.745818 10.610347 10.881954 46 H 7.395899 6.665400 2.671192 8.646776 8.018323 47 H 11.250405 11.179496 4.655670 12.619086 12.558313 48 H 9.814896 8.872316 4.630204 11.040479 10.194976 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826021 2.538496 9.812603 0.000000 25 C 2.091106 7.662512 5.632853 7.949323 0.000000 26 C 8.828419 3.025231 11.105837 1.403814 9.022524 27 C 8.041630 3.778206 9.785993 1.403238 7.817431 28 C 9.876127 4.409236 12.213815 2.425990 9.857283 29 C 9.176701 4.960038 11.021601 2.426899 8.762387 30 C 10.039351 5.218966 12.181365 2.803782 9.743168 31 C 11.268959 6.623843 13.453294 4.232318 10.823943 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824626 6.131945 4.666681 3.871360 34 H 2.646680 4.615632 5.107841 6.067952 4.137770 35 H 6.411160 4.871916 5.726660 4.901800 6.528286 36 H 6.153643 5.781691 4.315392 6.398605 6.582581 37 H 7.009775 4.634396 5.932516 5.354965 7.593357 38 H 3.677002 5.670890 5.123913 5.636895 3.138651 39 H 4.687382 7.285905 3.372849 7.435453 4.275810 40 H 5.059316 8.515701 2.162761 9.990765 6.337127 41 H 5.779080 9.440016 2.145572 9.850988 5.538656 42 H 1.081144 6.945252 5.176469 8.215626 3.150730 43 H 7.614839 1.080596 9.826471 2.948716 8.471002 44 H 3.136871 8.480016 6.223235 8.510771 1.081498 45 H 8.942340 2.727344 11.341551 2.165877 9.362274 46 H 7.479963 4.044898 8.891471 2.147419 7.156061 47 H 10.703466 5.067723 13.198252 3.408812 10.743184 48 H 9.535082 5.902241 11.182570 3.410022 8.901912 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078546 7.521070 8.394646 33 H 5.707891 5.028351 6.822348 6.262850 7.067347 34 H 7.065999 6.564323 8.294462 7.870214 8.655789 35 H 6.256895 4.668136 7.194357 5.858250 7.028490 36 H 7.707907 6.349588 8.765014 7.592244 8.719502 37 H 6.543170 5.512424 7.634149 6.767529 7.736756 38 H 6.934123 5.335500 7.797962 6.411004 7.574418 39 H 8.812257 7.056637 9.703349 8.133879 9.406232 40 H 11.149389 10.264009 12.389973 11.596266 12.600462 41 H 11.223367 9.518534 12.161471 10.600366 11.882894 42 H 9.150927 8.588444 10.278325 9.779172 10.570127 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581264 8.231439 10.303966 9.056155 10.066739 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387509 3.251305 0.000000 34 H 10.019296 2.606011 1.778809 0.000000 35 H 8.269337 3.059450 4.267541 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526611 1.776005 37 H 9.044162 2.473664 4.855105 4.877538 1.774104 38 H 8.744755 4.034321 2.601601 3.461029 3.493568 39 H 10.556966 4.320250 4.530259 4.581015 3.546729 40 H 13.959460 4.494255 6.149639 4.650774 6.436854 41 H 13.029534 5.807206 6.601971 6.115736 5.556073 42 H 11.845497 4.914975 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666860 5.398416 5.927474 44 H 11.051113 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844821 5.863110 7.048841 6.739123 46 H 4.596370 5.574223 4.595063 6.094952 3.779679 47 H 2.676302 8.956378 7.684066 9.112659 8.223840 48 H 2.676193 8.049178 6.786311 8.418515 6.057695 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929334 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703169 43 H 6.815522 5.592640 6.667330 8.347181 9.355420 44 H 7.266686 8.339095 3.662640 4.659942 7.155291 45 H 8.033957 6.786166 7.429858 9.305699 11.177192 46 H 5.498476 4.863168 4.476386 6.057128 9.519926 47 H 9.759732 8.564847 8.809373 10.753037 13.285377 48 H 7.824527 7.156722 6.530100 8.121818 11.946789 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806053 4.167960 9.290776 0.000000 45 H 11.653416 9.142812 2.248906 10.002627 0.000000 46 H 8.511198 8.086891 4.799165 7.547023 4.298550 47 H 13.206591 11.058681 4.699852 11.195269 2.451375 48 H 10.553515 10.223862 6.348143 9.081390 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794999453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000446 -0.000003151 -0.000002016 2 9 0.000000293 -0.000002309 -0.000000761 3 9 -0.000000152 0.000001461 -0.000000255 4 8 -0.000000195 0.000001490 0.000000609 5 7 0.000000009 -0.000001055 0.000002920 6 7 0.000000118 -0.000000223 -0.000001333 7 7 -0.000000191 0.000000310 0.000003829 8 7 -0.000000096 -0.000001066 0.000005232 9 7 -0.000000248 0.000002401 -0.000000000 10 6 -0.000000042 0.000000150 0.000000063 11 6 0.000000099 -0.000000425 -0.000001680 12 6 0.000000103 -0.000001305 0.000001317 13 6 -0.000000053 0.000000401 0.000000067 14 6 -0.000000036 0.000001110 -0.000002857 15 6 0.000000207 -0.000001063 -0.000001717 16 6 0.000000073 -0.000000737 -0.000000545 17 6 -0.000000244 0.000002007 0.000000321 18 6 0.000000140 -0.000001227 -0.000001502 19 6 0.000000097 -0.000000448 -0.000000524 20 6 -0.000000274 0.000002385 0.000000238 21 6 0.000000170 -0.000001904 0.000003812 22 6 0.000000395 -0.000002817 -0.000001863 23 6 -0.000000142 0.000001111 -0.000000114 24 6 0.000000071 -0.000000462 -0.000001152 25 6 -0.000000193 0.000000314 0.000005114 26 6 0.000000230 -0.000001379 -0.000001253 27 6 -0.000000137 0.000001199 -0.000000694 28 6 0.000000137 -0.000000645 -0.000000973 29 6 -0.000000186 0.000001969 -0.000000452 30 6 -0.000000097 0.000001010 -0.000000525 31 6 -0.000000279 0.000001747 -0.000000197 32 1 0.000000227 -0.000001335 -0.000002143 33 1 0.000000125 -0.000001507 0.000001440 34 1 0.000000274 -0.000002492 0.000000865 35 1 -0.000000157 0.000002070 -0.000002448 36 1 -0.000000082 0.000001588 -0.000002917 37 1 0.000000054 0.000000722 -0.000004102 38 1 -0.000000232 0.000001527 0.000001802 39 1 -0.000000369 0.000002965 0.000000637 40 1 0.000000196 -0.000001417 -0.000000863 41 1 -0.000000439 0.000003601 0.000000502 42 1 0.000000235 -0.000003029 0.000003423 43 1 0.000000512 -0.000003833 -0.000001996 44 1 -0.000000345 0.000001201 0.000006073 45 1 0.000000355 -0.000002695 -0.000001569 46 1 -0.000000185 0.000001927 -0.000000655 47 1 0.000000184 -0.000001388 -0.000001047 48 1 -0.000000378 0.000003244 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 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 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 22 23 24 25 26 27 118 DE= -5.73D-11 DEPred=-5.43D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00047 0.00231 0.00336 0.00375 0.00483 Eigenvalues --- 0.00567 0.00983 0.01214 0.01449 0.01492 Eigenvalues --- 0.01799 0.01841 0.02001 0.02052 0.02065 Eigenvalues --- 0.02130 0.02151 0.02158 0.02171 0.02176 Eigenvalues --- 0.02190 0.02202 0.02208 0.02229 0.02237 Eigenvalues --- 0.02261 0.02269 0.02281 0.02389 0.02479 Eigenvalues --- 0.02505 0.02839 0.02934 0.03921 0.04407 Eigenvalues --- 0.04797 0.04929 0.05198 0.05546 0.05600 Eigenvalues --- 0.05669 0.05919 0.06010 0.06434 0.06878 Eigenvalues --- 0.06978 0.08083 0.09189 0.09250 0.12309 Eigenvalues --- 0.13073 0.13798 0.14967 0.15767 0.15923 Eigenvalues --- 0.15996 0.16005 0.16007 0.16011 0.16016 Eigenvalues --- 0.16062 0.16085 0.16209 0.16334 0.17270 Eigenvalues --- 0.17789 0.18519 0.19779 0.20550 0.21866 Eigenvalues --- 0.22512 0.22811 0.23110 0.23730 0.23916 Eigenvalues --- 0.24010 0.24289 0.24824 0.24976 0.25057 Eigenvalues --- 0.25113 0.25924 0.26044 0.26511 0.27180 Eigenvalues --- 0.27733 0.28526 0.29012 0.30116 0.30695 Eigenvalues --- 0.31744 0.32797 0.33430 0.34407 0.34443 Eigenvalues --- 0.34509 0.34544 0.34702 0.34816 0.35133 Eigenvalues --- 0.35380 0.35403 0.35474 0.35486 0.35519 Eigenvalues --- 0.35596 0.35730 0.35858 0.35932 0.36261 Eigenvalues --- 0.37616 0.41284 0.42037 0.42168 0.42487 Eigenvalues --- 0.42786 0.43218 0.44232 0.45392 0.45723 Eigenvalues --- 0.46379 0.46676 0.47410 0.47534 0.47736 Eigenvalues --- 0.47873 0.48800 0.49778 0.50555 0.52127 Eigenvalues --- 0.52755 0.54316 0.55420 0.56380 0.60545 Eigenvalues --- 0.61415 0.64803 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.37985064D-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: 0.63694 0.36306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000320 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 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A36 1.98168 0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 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0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D111 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 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 0.000003 0.000004 YES Predicted change in Energy=-9.074903D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712713 2.562053 2 9 0 -3.569345 -1.145722 1.730534 3 9 0 -7.009917 -1.112720 -1.440177 4 8 0 -0.873817 0.292700 -1.257328 5 7 0 -2.132563 2.040585 0.733036 6 7 0 1.550754 -1.017043 0.228918 7 7 0 -1.825375 2.744017 -0.379289 8 7 0 -3.487099 3.761016 0.754739 9 7 0 8.663335 0.924524 -1.671495 10 6 0 -1.561682 -0.208901 -0.138295 11 6 0 -0.886402 -1.561302 0.255632 12 6 0 -1.439523 0.801499 1.027119 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805043 -2.512130 -0.941759 15 6 0 0.478818 -1.382249 0.865495 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519362 -0.240495 -1.770141 18 6 0 2.652608 -0.967571 1.054373 19 6 0 -5.304027 -1.136683 0.169130 20 6 0 -4.850818 -0.454915 -2.114221 21 6 0 -3.124136 2.658665 1.393086 22 6 0 2.404560 -1.314494 2.360299 23 6 0 -5.722120 -0.899994 -1.132124 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667988 3.763308 -0.322845 26 6 0 5.112974 -0.515772 1.274684 27 6 0 4.036592 -0.219792 -0.866609 28 6 0 6.325370 -0.133865 0.724840 29 6 0 5.244028 0.163713 -1.428408 30 6 0 6.398420 0.209047 -0.633948 31 6 0 7.646708 0.603374 -1.205786 32 1 0 -1.526323 -2.011771 1.020288 33 1 0 -0.381747 1.026958 1.184776 34 1 0 -1.860923 0.400205 1.948570 35 1 0 -0.152374 -2.098490 -1.711924 36 1 0 -1.796668 -2.676618 -1.370953 37 1 0 -0.403200 -3.478131 -0.625129 38 1 0 -1.073606 1.247782 -1.313402 39 1 0 -2.815781 0.099193 -2.521702 40 1 0 -5.988853 -1.485973 0.932583 41 1 0 -5.210552 -0.283216 -3.122441 42 1 0 -3.537381 2.281071 2.318032 43 1 0 3.087668 -1.359724 3.196364 44 1 0 -2.682496 4.530214 -1.085264 45 1 0 5.078435 -0.778142 2.326772 46 1 0 3.139433 -0.256379 -1.473961 47 1 0 7.217690 -0.099626 1.340648 48 1 0 5.299229 0.428843 -2.478928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074690 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130958 4.813528 7 N 5.929258 4.756349 6.548234 2.772250 1.351461 8 N 7.155202 5.003500 6.401656 4.786113 2.189776 9 N 9.352502 12.864610 15.806793 9.567027 11.116599 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671440 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661283 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845185 6.111466 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139850 5.872821 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141734 5.201622 6.621365 25 C 7.071410 5.396979 6.623928 4.017142 2.090296 26 C 4.702048 8.717070 12.437496 6.550296 7.702347 27 C 4.977345 8.090289 11.097371 4.952517 6.762147 28 C 6.077176 9.997033 13.545307 7.479254 8.732979 29 C 6.294782 9.453522 12.320250 6.121595 7.912558 30 C 6.766916 10.333562 13.497428 7.299385 8.831808 31 C 8.191442 11.725236 14.758610 8.526342 10.072673 32 H 2.767060 2.329899 6.077168 3.305130 4.107509 33 H 3.269215 3.896045 7.443200 2.597141 2.072888 34 H 3.415765 2.314332 6.347021 3.356147 2.059651 35 H 4.385585 4.943073 6.933359 2.538686 5.199126 36 H 4.784629 3.886547 5.443209 3.111497 5.176060 37 H 3.822173 4.584076 7.064571 3.852314 5.940668 38 H 5.207306 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476936 6.140070 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185405 6.699321 44 H 8.004492 6.397771 7.120059 4.610581 3.131596 45 H 4.432604 8.676100 12.666100 7.030062 7.904663 46 H 4.910275 7.487818 10.185468 4.056426 6.159611 47 H 6.775011 10.844652 14.532176 8.507402 9.611292 48 H 7.118727 9.942356 12.448714 6.294230 8.255056 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963210 2.254247 0.000000 9 N 7.613807 10.723498 12.710836 0.000000 10 C 3.236541 2.974447 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589704 2.429041 3.609086 10.457791 1.547261 13 C 4.676624 3.424647 4.417043 11.843400 1.535092 14 C 3.025814 5.383728 7.030212 10.099173 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317971 4.703919 12.941588 2.577641 17 C 5.505029 3.702887 4.731611 12.238673 2.548810 18 C 1.377645 5.990293 7.755341 6.865801 4.445028 19 C 6.856087 5.240383 5.256579 14.238107 3.867873 20 C 6.840060 4.732489 5.278705 13.591585 3.844895 21 C 6.059762 2.198949 1.324540 12.302170 3.606844 22 C 2.315221 6.470642 7.940420 7.774370 4.816263 23 C 7.400057 5.387968 5.502780 14.510724 4.332961 24 C 2.454968 6.712613 8.607667 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759100 4.127519 26 C 3.746239 7.842356 9.618862 4.833166 6.829474 27 C 2.831109 6.586676 8.664959 4.833638 5.645461 28 C 4.880871 8.714124 10.557251 3.511224 7.934496 29 C 4.216774 7.598360 9.692228 3.511351 6.936924 30 C 5.074218 8.609398 10.595679 2.591960 7.986462 31 C 6.468754 9.746067 11.737803 1.163423 9.305578 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970887 2.734713 4.159713 9.485900 2.161044 34 H 4.074965 3.303581 3.919787 11.141804 2.194439 35 H 2.799472 5.293838 7.179041 9.319710 2.834255 36 H 4.064359 5.510672 6.987078 11.066627 2.768446 37 H 3.256423 6.387342 7.988724 10.133130 3.502421 38 H 3.794134 1.917406 4.051975 9.748885 1.934172 39 H 5.280012 3.544846 4.959303 11.540109 2.710778 40 H 7.586879 6.078517 5.815608 15.075754 4.730490 41 H 7.581911 5.305510 5.861623 14.001736 4.714329 42 H 6.413351 3.228129 2.153288 12.907905 4.017074 43 H 3.359356 7.332392 8.683955 7.746090 5.836163 44 H 7.100672 2.103225 2.150503 11.919419 4.961067 45 H 4.111277 8.209200 9.820571 5.633536 7.105754 46 H 2.449960 5.903389 8.063342 5.652172 4.887406 47 H 5.847372 9.634393 11.394751 3.494536 8.903740 48 H 4.845005 7.780007 9.937783 3.494976 7.277182 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586041 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585585 7.055357 5.333663 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688177 8.337498 6.627291 4.732190 27 C 5.224457 5.883628 7.089648 5.357414 4.124227 28 C 7.366641 7.826867 9.445987 7.699122 5.980002 29 C 6.587400 7.148862 8.359971 6.632361 5.509920 30 C 7.549445 8.033896 9.461550 7.706453 6.310486 31 C 8.923875 9.358670 10.762281 9.011557 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103431 2.873429 3.944146 6.408329 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831408 8.593210 6.950203 4.863820 46 H 4.571834 5.323659 6.260994 4.574991 3.717460 47 H 8.306027 8.709631 10.421893 8.682960 6.876285 48 H 7.049861 7.605394 8.620306 6.947974 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828989 4.544740 4.997700 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341651 7.251668 5.585755 5.076138 26 C 9.126864 9.157727 2.511187 10.493889 10.524520 27 C 8.144127 7.609812 2.482893 9.442490 8.977632 28 C 10.326905 10.156528 3.780587 11.685775 11.535620 29 C 9.465727 8.779360 3.762906 10.747308 10.137009 30 C 10.484856 9.992768 4.273870 11.806913 11.365624 31 C 11.831727 11.212124 5.702388 13.139244 12.575110 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893321 4.121859 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568031 4.993852 36 H 3.346531 3.010269 5.347813 4.128538 3.849187 37 H 4.527168 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103975 4.406797 5.371740 43 H 7.581781 8.340965 2.220628 8.923814 9.593777 44 H 5.799100 4.891734 7.954057 6.368646 5.532800 45 H 9.238800 9.539175 2.745818 10.610348 10.881955 46 H 7.395897 6.665398 2.671192 8.646774 8.018320 47 H 11.250406 11.179497 4.655670 12.619087 12.558314 48 H 9.814894 8.872313 4.630204 11.040477 10.194974 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826021 2.538496 9.812602 0.000000 25 C 2.091106 7.662512 5.632854 7.949323 0.000000 26 C 8.828423 3.025231 11.105837 1.403814 9.022527 27 C 8.041627 3.778206 9.785992 1.403238 7.817426 28 C 9.876130 4.409236 12.213816 2.425990 9.857286 29 C 9.176697 4.960038 11.021599 2.426899 8.762382 30 C 10.039351 5.218966 12.181364 2.803782 9.743167 31 C 11.268959 6.623843 13.453294 4.232318 10.823942 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666682 3.871360 34 H 2.646680 4.615633 5.107841 6.067953 4.137770 35 H 6.411160 4.871916 5.726659 4.901800 6.528287 36 H 6.153644 5.781691 4.315391 6.398604 6.582581 37 H 7.009775 4.634396 5.932516 5.354965 7.593357 38 H 3.677002 5.670889 5.123913 5.636895 3.138651 39 H 4.687381 7.285905 3.372849 7.435452 4.275810 40 H 5.059318 8.515702 2.162760 9.990765 6.337128 41 H 5.779081 9.440016 2.145572 9.850988 5.538657 42 H 1.081144 6.945253 5.176469 8.215627 3.150730 43 H 7.614839 1.080596 9.826471 2.948716 8.471001 44 H 3.136871 8.480015 6.223236 8.510770 1.081498 45 H 8.942348 2.727344 11.341552 2.165877 9.362281 46 H 7.479955 4.044898 8.891469 2.147419 7.156052 47 H 10.703471 5.067723 13.198253 3.408812 10.743189 48 H 9.535076 5.902241 11.182568 3.410022 8.901904 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707895 5.028349 6.822351 6.262848 7.067347 34 H 7.066002 6.564322 8.294465 7.870212 8.655789 35 H 6.256894 4.668137 7.194355 5.858251 7.028490 36 H 7.707906 6.349589 8.765013 7.592245 8.719502 37 H 6.543167 5.512426 7.634147 6.767531 7.736756 38 H 6.934125 5.335496 7.797963 6.411000 7.574417 39 H 8.812258 7.056635 9.703350 8.133878 9.406231 40 H 11.149390 10.264008 12.389974 11.596265 12.600462 41 H 11.223367 9.518533 12.161471 10.600364 11.882893 42 H 9.150931 8.588440 10.278328 9.779169 10.570127 43 H 2.916671 4.325235 4.253690 5.325342 5.300321 44 H 9.581267 8.231434 10.303968 9.056150 10.066737 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387509 3.251305 0.000000 34 H 10.019296 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267541 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044162 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493569 39 H 10.556965 4.320251 4.530259 4.581015 3.546729 40 H 13.959460 4.494255 6.149639 4.650774 6.436853 41 H 13.029533 5.807207 6.601972 6.115736 5.556072 42 H 11.845497 4.914975 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666860 5.398416 5.927474 44 H 11.051111 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844821 5.863116 7.048846 6.739121 46 H 4.596370 5.574223 4.595057 6.094948 3.779682 47 H 2.676302 8.956378 7.684071 9.112663 8.223838 48 H 2.676193 8.049179 6.786307 8.418512 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703170 43 H 6.815522 5.592640 6.667330 8.347181 9.355420 44 H 7.266687 8.339095 3.662641 4.659943 7.155292 45 H 8.033955 6.786161 7.429862 9.305700 11.177194 46 H 5.498479 4.863173 4.476380 6.057125 9.519925 47 H 9.759730 8.564844 8.809375 10.753038 13.285378 48 H 7.824529 7.156726 6.530095 8.121815 11.946788 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806054 4.167960 9.290775 0.000000 45 H 11.653417 9.142819 2.248906 10.002634 0.000000 46 H 8.511196 8.086884 4.799165 7.547013 4.298550 47 H 13.206592 11.058687 4.699852 11.195274 2.451375 48 H 10.553513 10.223856 6.348143 9.081381 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794936630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2879 1263. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000413 -0.000003187 -0.000001944 2 9 0.000000298 -0.000002311 -0.000000743 3 9 -0.000000172 0.000001460 -0.000000262 4 8 -0.000000197 0.000001506 0.000000601 5 7 -0.000000029 -0.000001009 0.000002951 6 7 0.000000211 -0.000000234 -0.000001271 7 7 -0.000000180 0.000000221 0.000003891 8 7 -0.000000095 -0.000001044 0.000005228 9 7 -0.000000276 0.000002394 0.000000016 10 6 -0.000000057 0.000000131 0.000000088 11 6 0.000000032 -0.000000409 -0.000001709 12 6 0.000000064 -0.000001243 0.000001298 13 6 -0.000000074 0.000000386 0.000000062 14 6 -0.000000036 0.000001100 -0.000002862 15 6 0.000000286 -0.000001020 -0.000001762 16 6 0.000000056 -0.000000722 -0.000000607 17 6 -0.000000196 0.000002005 0.000000375 18 6 0.000000046 -0.000001206 -0.000001580 19 6 0.000000119 -0.000000442 -0.000000524 20 6 -0.000000300 0.000002382 0.000000222 21 6 0.000000271 -0.000002006 0.000003773 22 6 0.000000442 -0.000002812 -0.000001904 23 6 -0.000000118 0.000001106 -0.000000074 24 6 0.000000063 -0.000000474 -0.000001127 25 6 -0.000000236 0.000000375 0.000005092 26 6 0.000000182 -0.000001377 -0.000001275 27 6 -0.000000158 0.000001176 -0.000000664 28 6 0.000000118 -0.000000657 -0.000000898 29 6 -0.000000269 0.000001946 -0.000000482 30 6 -0.000000114 0.000001002 -0.000000488 31 6 -0.000000130 0.000001792 -0.000000273 32 1 0.000000234 -0.000001351 -0.000002130 33 1 0.000000128 -0.000001515 0.000001438 34 1 0.000000282 -0.000002495 0.000000860 35 1 -0.000000154 0.000002077 -0.000002444 36 1 -0.000000083 0.000001589 -0.000002917 37 1 0.000000056 0.000000720 -0.000004101 38 1 -0.000000227 0.000001521 0.000001795 39 1 -0.000000367 0.000002964 0.000000627 40 1 0.000000199 -0.000001414 -0.000000867 41 1 -0.000000440 0.000003604 0.000000495 42 1 0.000000230 -0.000003011 0.000003425 43 1 0.000000498 -0.000003839 -0.000001996 44 1 -0.000000345 0.000001205 0.000006068 45 1 0.000000365 -0.000002674 -0.000001569 46 1 -0.000000171 0.000001914 -0.000000650 47 1 0.000000196 -0.000001368 -0.000001044 48 1 -0.000000363 0.000003242 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001644 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 0.000000029 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 22 23 24 25 26 27 119 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00055 0.00230 0.00334 0.00372 0.00477 Eigenvalues --- 0.00566 0.00984 0.01209 0.01449 0.01492 Eigenvalues --- 0.01799 0.01839 0.02001 0.02051 0.02065 Eigenvalues --- 0.02130 0.02150 0.02158 0.02171 0.02176 Eigenvalues --- 0.02190 0.02202 0.02207 0.02229 0.02237 Eigenvalues --- 0.02261 0.02269 0.02281 0.02389 0.02479 Eigenvalues --- 0.02505 0.02841 0.02936 0.03915 0.04323 Eigenvalues --- 0.04796 0.04928 0.05201 0.05543 0.05598 Eigenvalues --- 0.05669 0.05916 0.06009 0.06434 0.06877 Eigenvalues --- 0.06974 0.08080 0.09184 0.09244 0.12286 Eigenvalues --- 0.13041 0.13706 0.14964 0.15767 0.15923 Eigenvalues --- 0.15996 0.16005 0.16007 0.16011 0.16016 Eigenvalues --- 0.16062 0.16085 0.16209 0.16332 0.17271 Eigenvalues --- 0.17785 0.18519 0.19771 0.20552 0.21862 Eigenvalues --- 0.22511 0.22807 0.23107 0.23707 0.23910 Eigenvalues --- 0.24008 0.24289 0.24823 0.24975 0.25056 Eigenvalues --- 0.25112 0.25929 0.26045 0.26511 0.27195 Eigenvalues --- 0.27733 0.28526 0.29014 0.30099 0.30701 Eigenvalues --- 0.31737 0.32798 0.33416 0.34400 0.34443 Eigenvalues --- 0.34507 0.34544 0.34688 0.34814 0.35126 Eigenvalues --- 0.35379 0.35403 0.35474 0.35486 0.35519 Eigenvalues --- 0.35597 0.35724 0.35867 0.35934 0.36254 Eigenvalues --- 0.37615 0.41281 0.41977 0.42130 0.42488 Eigenvalues --- 0.42786 0.43191 0.44196 0.45373 0.45727 Eigenvalues --- 0.46379 0.46684 0.47410 0.47533 0.47734 Eigenvalues --- 0.47880 0.48799 0.49812 0.50532 0.52134 Eigenvalues --- 0.52744 0.54308 0.55382 0.56369 0.60514 Eigenvalues --- 0.61406 0.64752 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.15559319D-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= 5.53695290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005005 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 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3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000050 0.000004 NO Predicted change in Energy=-6.910070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712701 2.562044 2 9 0 -3.569346 -1.145743 1.730524 3 9 0 -7.009915 -1.112719 -1.440189 4 8 0 -0.873820 0.292721 -1.257320 5 7 0 -2.132576 2.040581 0.733060 6 7 0 1.550758 -1.017039 0.228907 7 7 0 -1.825391 2.744026 -0.379257 8 7 0 -3.487118 3.761007 0.754783 9 7 0 8.663356 0.924475 -1.671500 10 6 0 -1.561685 -0.208894 -0.138293 11 6 0 -0.886400 -1.561296 0.255620 12 6 0 -1.439531 0.801495 1.027130 13 6 0 -3.038335 -0.457148 -0.476496 14 6 0 -0.805037 -2.512112 -0.941780 15 6 0 0.478821 -1.382243 0.865484 16 6 0 -3.969024 -0.908919 0.460801 17 6 0 -3.519363 -0.240477 -1.770141 18 6 0 2.652610 -0.967563 1.054365 19 6 0 -5.304027 -1.136694 0.169119 20 6 0 -4.850818 -0.454898 -2.114224 21 6 0 -3.124151 2.658651 1.393117 22 6 0 2.404560 -1.314482 2.360292 23 6 0 -5.722120 -0.899992 -1.132133 24 6 0 3.949591 -0.565398 0.490610 25 6 0 -2.668007 3.763313 -0.322802 26 6 0 5.112959 -0.515687 1.274701 27 6 0 4.036619 -0.219883 -0.866638 28 6 0 6.325359 -0.133793 0.724857 29 6 0 5.244060 0.163608 -1.428437 30 6 0 6.398433 0.209023 -0.633953 31 6 0 7.646725 0.603337 -1.205791 32 1 0 -1.526318 -2.011774 1.020273 33 1 0 -0.381756 1.026957 1.184792 34 1 0 -1.860930 0.400189 1.948578 35 1 0 -0.152371 -2.098463 -1.711941 36 1 0 -1.796663 -2.676600 -1.370975 37 1 0 -0.403191 -3.478115 -0.625159 38 1 0 -1.073613 1.247803 -1.313386 39 1 0 -2.815783 0.099222 -2.521698 40 1 0 -5.988852 -1.485995 0.932567 41 1 0 -5.210552 -0.283189 -3.122443 42 1 0 -3.537394 2.281045 2.318059 43 1 0 3.087667 -1.359713 3.196357 44 1 0 -2.682518 4.530227 -1.085212 45 1 0 5.078400 -0.777976 2.326808 46 1 0 3.139476 -0.256533 -1.474008 47 1 0 7.217664 -0.099488 1.340684 48 1 0 5.299279 0.428664 -2.478974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436860 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610002 4.273436 6.297647 0.000000 5 N 5.074673 3.634818 6.201190 2.932762 0.000000 6 N 2.562363 5.337310 8.722394 3.130962 4.813539 7 N 5.929242 4.756349 6.548232 2.772251 1.351460 8 N 7.155184 5.003502 6.401657 4.786114 2.189776 9 N 9.352502 12.864625 15.806806 9.567047 11.116643 10 C 3.860799 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393016 3.841149 12 C 3.671425 2.970287 6.386005 2.407819 1.449870 13 C 5.017445 2.372145 4.139073 2.420148 2.919260 14 C 3.916603 4.080389 6.380221 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229540 1.352045 3.591979 3.738471 3.485143 17 C 6.259286 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980393 4.400899 5.661287 19 C 6.536949 2.333921 2.345315 4.868746 4.524512 20 C 7.405377 4.111147 2.355579 4.136391 4.660825 21 C 5.958071 3.845186 6.111466 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139844 5.872812 23 C 7.497994 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642552 11.141738 5.201628 6.621380 25 C 7.071393 5.396980 6.623927 4.017143 2.090296 26 C 4.702046 8.717062 12.437490 6.550281 7.702315 27 C 4.977347 8.090314 11.097389 4.952556 6.762226 28 C 6.077174 9.997030 13.545304 7.479247 8.732963 29 C 6.294783 9.453547 12.320270 6.121634 7.912639 30 C 6.766916 10.333574 13.497437 7.299401 8.831842 31 C 8.191442 11.725250 14.758621 8.526361 10.072713 32 H 2.767060 2.329899 6.077171 3.305130 4.107508 33 H 3.269197 3.896046 7.443200 2.597141 2.072888 34 H 3.415750 2.314333 6.347021 3.356146 2.059650 35 H 4.385590 4.943071 6.933358 2.538687 5.199128 36 H 4.784635 3.886544 5.443208 3.111499 5.176060 37 H 3.822186 4.584074 7.064571 3.852314 5.940668 38 H 5.207294 4.606857 6.389665 0.977364 2.436768 39 H 6.469591 4.494351 4.497689 2.325363 3.850857 40 H 6.938577 2.570314 2.609957 5.841488 5.229474 41 H 8.361059 5.195079 2.599193 4.755796 5.453325 42 H 5.865772 3.476938 6.140070 4.881741 2.131562 43 H 2.446002 6.819844 11.113943 6.185399 6.699311 44 H 8.004475 6.397771 7.120058 4.610582 3.131596 45 H 4.432601 8.676077 12.666084 7.030028 7.904585 46 H 4.910278 7.487857 10.185496 4.056498 6.159741 47 H 6.775008 10.844640 14.532168 8.507384 9.611248 48 H 7.118728 9.942391 12.448743 6.294289 8.255175 6 7 8 9 10 6 N 0.000000 7 N 5.090565 0.000000 8 N 6.963222 2.254247 0.000000 9 N 7.613809 10.723548 12.710893 0.000000 10 C 3.236547 2.974447 4.501665 10.401285 0.000000 11 C 2.497332 4.452030 5.944730 10.054387 1.562104 12 C 3.589715 2.429041 3.609085 10.457823 1.547261 13 C 4.676628 3.424646 4.417045 11.843416 1.535092 14 C 3.025809 5.383729 7.030213 10.099164 2.554001 15 C 1.299097 4.887215 6.495687 8.873774 2.558902 16 C 5.525709 4.317970 4.703920 12.941603 2.577641 17 C 5.505032 3.702885 4.731612 12.238689 2.548809 18 C 1.377645 5.990297 7.755345 6.865802 4.445030 19 C 6.856090 5.240382 5.256580 14.238121 3.867873 20 C 6.840062 4.732487 5.278706 13.591600 3.844895 21 C 6.059774 2.198949 1.324540 12.302218 3.606845 22 C 2.315221 6.470633 7.940410 7.774369 4.816259 23 C 7.400060 5.387966 5.502780 14.510738 4.332961 24 C 2.454968 6.712628 8.607684 5.395742 5.558487 25 C 6.399542 1.323683 1.353564 11.759158 4.127520 26 C 3.746240 7.842321 9.618823 4.833166 6.829462 27 C 2.831110 6.586764 8.665051 4.833638 5.645495 28 C 4.880872 8.714106 10.557228 3.511224 7.934490 29 C 4.216775 7.598452 9.692326 3.511352 6.936958 30 C 5.074220 8.609436 10.595720 2.591960 7.986476 31 C 6.468755 9.746112 11.737853 1.163423 9.305595 32 H 3.329287 4.966464 6.102477 10.940597 2.143340 33 H 2.970900 2.734712 4.159712 9.485936 2.161044 34 H 4.074975 3.303581 3.919787 11.141833 2.194438 35 H 2.799468 5.293840 7.179042 9.319702 2.834256 36 H 4.064356 5.510673 6.987078 11.066619 2.768446 37 H 3.256415 6.387343 7.988725 10.133110 3.502421 38 H 3.794141 1.917407 4.051977 9.748916 1.934172 39 H 5.280014 3.544844 4.959303 11.540126 2.710778 40 H 7.586882 6.078516 5.815609 15.075767 4.730490 41 H 7.581913 5.305508 5.861623 14.001751 4.714329 42 H 6.413362 3.228129 2.153288 12.907950 4.017074 43 H 3.359356 7.332382 8.683943 7.746087 5.836159 44 H 7.100684 2.103225 2.150503 11.919482 4.961068 45 H 4.111277 8.209118 9.820475 5.633536 7.105723 46 H 2.449962 5.903536 8.063490 5.652172 4.887465 47 H 5.847373 9.634346 11.394694 3.494536 8.903725 48 H 4.845007 7.780144 9.937931 3.494976 7.277232 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157574 3.105573 1.395996 3.814220 4.491228 17 C 3.575020 3.638150 1.397087 3.635117 4.922969 18 C 3.676289 4.458242 5.915312 4.280835 2.221034 19 C 4.438828 4.407617 2.451930 4.833919 5.829798 20 C 4.749410 4.804530 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439543 22 C 3.914202 4.586034 6.197378 4.758099 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532588 24 C 4.943060 5.585597 7.055362 5.333660 3.585250 25 C 5.644481 3.479057 4.239464 6.575314 6.147463 26 C 6.174474 6.688153 8.337488 6.627305 4.732189 27 C 5.224459 5.883689 7.089675 5.357387 4.124229 28 C 7.366642 7.826855 9.445982 7.699132 5.980002 29 C 6.587403 7.148923 8.359999 6.632336 5.509921 30 C 7.549447 8.033922 9.461562 7.706446 6.310487 31 C 8.923877 9.358700 10.762296 9.011549 7.720853 32 H 1.094130 2.814616 2.635029 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134420 35 H 2.167635 4.191545 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147713 5.092923 3.427759 5.606962 6.468852 41 H 5.634107 5.711050 3.427801 5.397402 7.034234 42 H 5.103431 2.873429 3.944147 6.408329 5.626689 43 H 4.947906 5.465518 7.199471 5.797012 3.498508 44 H 6.490804 4.462114 5.036969 7.289722 6.982592 45 H 6.362566 6.831348 8.593185 6.950232 4.863819 46 H 4.571837 5.323760 6.261040 4.574941 3.717463 47 H 8.306028 8.709599 10.421880 8.682980 6.876285 48 H 7.049863 7.605481 8.620348 6.947936 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826400 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308983 6.828993 4.544741 4.997700 22 C 6.662966 7.301152 1.373800 8.015931 8.567420 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926120 7.810368 1.470278 9.276809 9.178485 25 C 4.912884 4.341651 7.251672 5.585754 5.076137 26 C 9.126855 9.157717 2.511187 10.493882 10.524513 27 C 8.144151 7.609837 2.482894 9.442511 8.977653 28 C 10.326901 10.156523 3.780587 11.685773 11.535616 29 C 9.465752 8.779386 3.762907 10.747330 10.137032 30 C 10.484868 9.992780 4.273870 11.806923 11.365634 31 C 11.831741 11.212139 5.702388 13.139257 12.575123 32 H 2.737903 3.859551 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633524 5.471903 5.749079 34 H 2.893321 4.121859 4.800251 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568028 4.993850 36 H 3.346528 3.010270 5.347813 4.128535 3.849187 37 H 4.527167 4.637220 4.296695 5.489200 5.580192 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803309 7.103980 4.406798 5.371741 43 H 7.581780 8.340962 2.220628 8.923813 9.593775 44 H 5.799101 4.891734 7.954061 6.368646 5.532799 45 H 9.238778 9.539153 2.745818 10.610329 10.881936 46 H 7.395936 6.665440 2.671193 8.646808 8.018355 47 H 11.250395 11.179484 4.655669 12.619077 12.558303 48 H 9.814931 8.872353 4.630205 11.040509 10.195009 21 22 23 24 25 21 C 0.000000 22 C 6.876616 0.000000 23 C 5.078412 8.855041 0.000000 24 C 7.826036 2.538495 9.812606 0.000000 25 C 2.091106 7.662501 5.632853 7.949339 0.000000 26 C 8.828387 3.025229 11.105830 1.403814 9.022488 27 C 8.041709 3.778206 9.786012 1.403238 7.817521 28 C 9.876111 4.409234 12.213813 2.425990 9.857265 29 C 9.176783 4.960038 11.021621 2.426899 8.762483 30 C 10.039387 5.218965 12.181374 2.803782 9.743209 31 C 11.269003 6.623842 13.453306 4.232319 10.823993 32 H 4.950248 4.211136 4.844963 5.688421 6.038124 33 H 3.197898 3.824617 6.131945 4.666697 3.871360 34 H 2.646679 4.615626 5.107841 6.067964 4.137770 35 H 6.411162 4.871920 5.726658 4.901797 6.528289 36 H 6.153643 5.781694 4.315390 6.398602 6.582582 37 H 7.009775 4.634403 5.932515 5.354958 7.593358 38 H 3.677003 5.670881 5.123913 5.636904 3.138653 39 H 4.687382 7.285901 3.372849 7.435456 4.275810 40 H 5.059318 8.515701 2.162760 9.990770 6.337128 41 H 5.779081 9.440014 2.145572 9.850991 5.538656 42 H 1.081144 6.945244 5.176470 8.215641 3.150730 43 H 7.614828 1.080596 9.826470 2.948714 8.470990 44 H 3.136871 8.480005 6.223236 8.510787 1.081498 45 H 8.942261 2.727340 11.341534 2.165877 9.362188 46 H 7.480088 4.044900 8.891501 2.147419 7.156207 47 H 10.703421 5.067720 13.198244 3.408812 10.743134 48 H 9.535204 5.902241 11.182600 3.410022 8.902057 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141464 8.078547 7.521069 8.394646 33 H 5.707866 5.028421 6.822337 6.262918 7.067377 34 H 7.065980 6.564375 8.294454 7.870266 8.655812 35 H 6.256909 4.668109 7.194367 5.858225 7.028484 36 H 7.707919 6.349566 8.765023 7.592223 8.719496 37 H 6.543192 5.512377 7.634162 6.767484 7.736741 38 H 6.934102 5.335557 7.797951 6.411061 7.574442 39 H 8.812247 7.056661 9.703345 8.133906 9.406243 40 H 11.149384 10.264027 12.389971 11.596285 12.600472 41 H 11.223360 9.518553 12.161468 10.600386 11.882903 42 H 9.150897 8.588517 10.278309 9.779249 10.570161 43 H 2.916668 4.325235 4.253686 5.325341 5.300319 44 H 9.581227 8.231533 10.303946 9.056258 10.066782 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387542 3.251304 0.000000 34 H 10.019323 2.606009 1.778809 0.000000 35 H 8.269330 3.059451 4.267544 4.749930 0.000000 36 H 9.998142 2.496627 4.717015 4.526609 1.776005 37 H 9.044144 2.473664 4.855106 4.877537 1.774104 38 H 8.744783 4.034321 2.601601 3.461029 3.493570 39 H 10.556980 4.320253 4.530259 4.581014 3.546729 40 H 13.959472 4.494257 6.149639 4.650775 6.436851 41 H 13.029546 5.807209 6.601971 6.115736 5.556071 42 H 11.845538 4.914974 3.579816 2.546501 6.846851 43 H 6.634568 5.142897 4.666850 5.398410 5.927478 44 H 11.051166 6.969050 4.766479 5.190001 7.122778 45 H 4.580784 6.844822 5.863045 7.048790 6.739150 46 H 4.596370 5.574221 4.595176 6.095034 3.779626 47 H 2.676302 8.956379 7.684034 9.112633 8.223858 48 H 2.676193 8.049177 6.786406 8.418588 6.057657 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173004 4.713258 2.411309 0.000000 40 H 4.929330 6.131448 6.056197 4.951083 0.000000 41 H 4.522245 6.289252 4.767692 2.498410 4.300650 42 H 6.420074 7.187049 4.508347 5.357642 4.703171 43 H 6.815525 5.592647 6.667322 8.347177 9.355420 44 H 7.266688 8.339096 3.662642 4.659942 7.155292 45 H 8.033982 6.786214 7.429809 9.305676 11.177176 46 H 5.498436 4.863088 4.476488 6.057171 9.519955 47 H 9.759748 8.564876 8.809345 10.753025 13.285369 48 H 7.824495 7.156656 6.530187 8.121859 11.946817 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485541 7.610386 0.000000 44 H 5.806052 4.167960 9.290763 0.000000 45 H 11.653398 9.142735 2.248900 10.002538 0.000000 46 H 8.511228 8.087006 4.799167 7.547175 4.298550 47 H 13.206582 11.058638 4.699848 11.195215 2.451375 48 H 10.553547 10.223974 6.348142 9.081546 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741633 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1788237573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3584 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3395 685. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000490 -0.000003046 -0.000002247 2 9 0.000000292 -0.000002294 -0.000000849 3 9 -0.000000162 0.000001452 -0.000000241 4 8 -0.000000176 0.000001500 0.000000605 5 7 0.000000154 -0.000000986 0.000002771 6 7 -0.000000121 -0.000000234 -0.000001422 7 7 -0.000000239 0.000000527 0.000003572 8 7 -0.000000064 -0.000001098 0.000005184 9 7 -0.000000285 0.000002398 0.000000016 10 6 0.000000016 0.000000044 0.000000059 11 6 0.000000212 -0.000000387 -0.000001631 12 6 0.000000163 -0.000001481 0.000001338 13 6 0.000000027 0.000000497 -0.000000048 14 6 -0.000000038 0.000001120 -0.000002830 15 6 -0.000000001 -0.000001158 -0.000001579 16 6 0.000000211 -0.000000778 -0.000000189 17 6 -0.000000325 0.000002005 0.000000218 18 6 0.000000407 -0.000001207 -0.000001309 19 6 -0.000000027 -0.000000474 -0.000000516 20 6 -0.000000241 0.000002380 0.000000268 21 6 -0.000000129 -0.000001750 0.000004000 22 6 0.000000346 -0.000002878 -0.000001804 23 6 -0.000000133 0.000001165 -0.000000313 24 6 0.000000120 -0.000000457 -0.000001166 25 6 -0.000000055 0.000000090 0.000005213 26 6 0.000000169 -0.000001407 -0.000001232 27 6 -0.000000045 0.000001247 -0.000000756 28 6 0.000000129 -0.000000669 -0.000000977 29 6 -0.000000198 0.000001986 -0.000000429 30 6 -0.000000140 0.000001018 -0.000000581 31 6 -0.000000201 0.000001757 -0.000000217 32 1 0.000000209 -0.000001329 -0.000002158 33 1 0.000000118 -0.000001483 0.000001426 34 1 0.000000235 -0.000002506 0.000000905 35 1 -0.000000159 0.000002067 -0.000002458 36 1 -0.000000094 0.000001581 -0.000002928 37 1 0.000000049 0.000000736 -0.000004108 38 1 -0.000000259 0.000001546 0.000001834 39 1 -0.000000388 0.000002948 0.000000651 40 1 0.000000180 -0.000001425 -0.000000831 41 1 -0.000000420 0.000003593 0.000000545 42 1 0.000000233 -0.000003045 0.000003466 43 1 0.000000512 -0.000003838 -0.000001999 44 1 -0.000000348 0.000001179 0.000006093 45 1 0.000000380 -0.000002699 -0.000001572 46 1 -0.000000230 0.000001938 -0.000000659 47 1 0.000000208 -0.000001395 -0.000001034 48 1 -0.000000384 0.000003249 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000049 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 22 23 24 25 26 27 28 120 DE= 5.96D-11 DEPred=-6.91D-12 R=-8.62D+00 Trust test=-8.62D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00063 0.00234 0.00336 0.00373 0.00485 Eigenvalues --- 0.00556 0.00984 0.01209 0.01451 0.01491 Eigenvalues --- 0.01800 0.01837 0.02002 0.02052 0.02065 Eigenvalues --- 0.02130 0.02151 0.02158 0.02171 0.02176 Eigenvalues --- 0.02190 0.02203 0.02208 0.02229 0.02237 Eigenvalues --- 0.02261 0.02269 0.02281 0.02389 0.02480 Eigenvalues --- 0.02505 0.02859 0.02956 0.03919 0.04504 Eigenvalues --- 0.04793 0.04929 0.05203 0.05543 0.05599 Eigenvalues --- 0.05670 0.05920 0.06021 0.06437 0.06881 Eigenvalues --- 0.06991 0.08077 0.09181 0.09243 0.12281 Eigenvalues --- 0.13072 0.13707 0.14911 0.15779 0.15921 Eigenvalues --- 0.15996 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16063 0.16085 0.16211 0.16332 0.17285 Eigenvalues --- 0.17793 0.18534 0.19715 0.20562 0.21856 Eigenvalues --- 0.22510 0.22810 0.23076 0.23709 0.23941 Eigenvalues --- 0.24010 0.24287 0.24828 0.24974 0.25060 Eigenvalues --- 0.25106 0.25917 0.26035 0.26504 0.27188 Eigenvalues --- 0.27715 0.28531 0.29010 0.30071 0.30738 Eigenvalues --- 0.31732 0.32801 0.33415 0.34393 0.34444 Eigenvalues --- 0.34508 0.34544 0.34700 0.34815 0.35131 Eigenvalues --- 0.35378 0.35403 0.35474 0.35486 0.35518 Eigenvalues --- 0.35596 0.35724 0.35858 0.35935 0.36258 Eigenvalues --- 0.37666 0.41281 0.41988 0.42106 0.42491 Eigenvalues --- 0.42796 0.43226 0.44201 0.45357 0.45727 Eigenvalues --- 0.46378 0.46690 0.47395 0.47530 0.47734 Eigenvalues --- 0.47889 0.48792 0.49802 0.50529 0.52142 Eigenvalues --- 0.52715 0.54290 0.55356 0.56384 0.60523 Eigenvalues --- 0.61421 0.64732 1.25997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.67842100D-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: 0.23358 0.76642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003987 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -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 0.000269 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.973873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712716 2.562049 2 9 0 -3.569344 -1.145724 1.730533 3 9 0 -7.009918 -1.112718 -1.440175 4 8 0 -0.873818 0.292702 -1.257328 5 7 0 -2.132563 2.040584 0.733039 6 7 0 1.550755 -1.017043 0.228915 7 7 0 -1.825378 2.744017 -0.379285 8 7 0 -3.487098 3.761015 0.754748 9 7 0 8.663339 0.924521 -1.671492 10 6 0 -1.561683 -0.208901 -0.138296 11 6 0 -0.886402 -1.561303 0.255628 12 6 0 -1.439523 0.801497 1.027119 13 6 0 -3.038334 -0.457152 -0.476494 14 6 0 -0.805043 -2.512128 -0.941764 15 6 0 0.478818 -1.382250 0.865492 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519364 -0.240492 -1.770140 18 6 0 2.652608 -0.967572 1.054371 19 6 0 -5.304028 -1.136683 0.169130 20 6 0 -4.850820 -0.454911 -2.114220 21 6 0 -3.124134 2.658663 1.393092 22 6 0 2.404560 -1.314497 2.360296 23 6 0 -5.722121 -0.899992 -1.132123 24 6 0 3.949587 -0.565400 0.490616 25 6 0 -2.667990 3.763308 -0.322838 26 6 0 5.112969 -0.515753 1.274689 27 6 0 4.036598 -0.219811 -0.866615 28 6 0 6.325366 -0.133847 0.724846 29 6 0 5.244034 0.163692 -1.428413 30 6 0 6.398421 0.209045 -0.633947 31 6 0 7.646711 0.603372 -1.205784 32 1 0 -1.526323 -2.011773 1.020284 33 1 0 -0.381747 1.026956 1.184776 34 1 0 -1.860922 0.400201 1.948571 35 1 0 -0.152375 -2.098487 -1.711929 36 1 0 -1.796668 -2.676615 -1.370959 37 1 0 -0.403200 -3.478130 -0.625136 38 1 0 -1.073608 1.247784 -1.313402 39 1 0 -2.815783 0.099197 -2.521702 40 1 0 -5.988853 -1.485974 0.932583 41 1 0 -5.210554 -0.283211 -3.122439 42 1 0 -3.537377 2.281068 2.318038 43 1 0 3.087668 -1.359728 3.196361 44 1 0 -2.682499 4.530216 -1.085256 45 1 0 5.078426 -0.778105 2.326781 46 1 0 3.139442 -0.256413 -1.473971 47 1 0 7.217683 -0.099592 1.340658 48 1 0 5.299240 0.428807 -2.478936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074689 3.634817 6.201191 2.932762 0.000000 6 N 2.562363 5.337306 8.722393 3.130959 4.813528 7 N 5.929258 4.756348 6.548233 2.772250 1.351460 8 N 7.155200 5.003500 6.401657 4.786113 2.189777 9 N 9.352502 12.864611 15.806797 9.567031 11.116603 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407819 1.449870 13 C 5.017450 2.372145 4.139073 2.420148 2.919260 14 C 3.916597 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661282 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660826 21 C 5.958086 3.845185 6.111467 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139850 5.872820 23 C 7.497995 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141735 5.201623 6.621365 25 C 7.071409 5.396978 6.623928 4.017142 2.090296 26 C 4.702047 8.717066 12.437494 6.550293 7.702336 27 C 4.977346 8.090293 11.097376 4.952525 6.762161 28 C 6.077175 9.997030 13.545306 7.479252 8.732971 29 C 6.294782 9.453526 12.320256 6.121603 7.912571 30 C 6.766916 10.333563 13.497431 7.299388 8.831810 31 C 8.191442 11.725237 14.758613 8.526346 10.072676 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269214 3.896046 7.443200 2.597140 2.072888 34 H 3.415762 2.314332 6.347022 3.356146 2.059651 35 H 4.385585 4.943074 6.933361 2.538686 5.199127 36 H 4.784630 3.886549 5.443210 3.111496 5.176060 37 H 3.822174 4.584077 7.064572 3.852314 5.940668 38 H 5.207306 4.606856 6.389665 0.977365 2.436768 39 H 6.469596 4.494351 4.497689 2.325363 3.850859 40 H 6.938577 2.570314 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865787 3.476937 6.140072 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185406 6.699320 44 H 8.004492 6.397770 7.120058 4.610581 3.131596 45 H 4.432603 8.676093 12.666096 7.030055 7.904643 46 H 4.910275 7.487826 10.185476 4.056442 6.159637 47 H 6.775010 10.844646 14.532174 8.507398 9.611277 48 H 7.118727 9.942362 12.448723 6.294243 8.255077 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963211 2.254247 0.000000 9 N 7.613808 10.723504 12.710840 0.000000 10 C 3.236542 2.974447 4.501665 10.401269 0.000000 11 C 2.497332 4.452029 5.944729 10.054385 1.562104 12 C 3.589704 2.429041 3.609086 10.457793 1.547261 13 C 4.676625 3.424646 4.417044 11.843403 1.535092 14 C 3.025814 5.383728 7.030213 10.099173 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317969 4.703920 12.941590 2.577641 17 C 5.505030 3.702886 4.731613 12.238677 2.548810 18 C 1.377645 5.990293 7.755340 6.865801 4.445028 19 C 6.856087 5.240382 5.256580 14.238110 3.867873 20 C 6.840060 4.732488 5.278707 13.591590 3.844895 21 C 6.059762 2.198949 1.324540 12.302172 3.606845 22 C 2.315221 6.470642 7.940418 7.774370 4.816262 23 C 7.400058 5.387966 5.502781 14.510728 4.332961 24 C 2.454968 6.712614 8.607667 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759106 4.127519 26 C 3.746239 7.842346 9.618849 4.833166 6.829470 27 C 2.831109 6.586693 8.664975 4.833638 5.645468 28 C 4.880871 8.714117 10.557239 3.511224 7.934494 29 C 4.216774 7.598377 9.692244 3.511352 6.936931 30 C 5.074219 8.609402 10.595681 2.591960 7.986464 31 C 6.468754 9.746072 11.737806 1.163423 9.305580 32 H 3.329288 4.966464 6.102477 10.940598 2.143339 33 H 2.970886 2.734713 4.159713 9.485902 2.161044 34 H 4.074964 3.303581 3.919787 11.141805 2.194439 35 H 2.799472 5.293838 7.179042 9.319711 2.834256 36 H 4.064360 5.510671 6.987079 11.066628 2.768446 37 H 3.256423 6.387342 7.988725 10.133130 3.502421 38 H 3.794135 1.917406 4.051976 9.748890 1.934172 39 H 5.280013 3.544845 4.959305 11.540114 2.710778 40 H 7.586879 6.078515 5.815608 15.075756 4.730490 41 H 7.581912 5.305509 5.861625 14.001742 4.714329 42 H 6.413350 3.228129 2.153288 12.907906 4.017075 43 H 3.359356 7.332393 8.683953 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919427 4.961067 45 H 4.111277 8.209180 9.820545 5.633536 7.105746 46 H 2.449961 5.903419 8.063372 5.652172 4.887419 47 H 5.847372 9.634379 11.394732 3.494536 8.903736 48 H 4.845006 7.780033 9.937810 3.494976 7.277192 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221034 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586040 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943060 5.585584 7.055357 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688168 8.337495 6.627295 4.732189 27 C 5.224458 5.883638 7.089653 5.357410 4.124227 28 C 7.366641 7.826860 9.445985 7.699126 5.980002 29 C 6.587401 7.148872 8.359977 6.632358 5.509920 30 C 7.549446 8.033897 9.461552 7.706454 6.310486 31 C 8.923876 9.358672 10.762284 9.011558 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465525 7.199473 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831392 8.593204 6.950210 4.863820 46 H 4.571835 5.323678 6.261005 4.574981 3.717461 47 H 8.306027 8.709620 10.421889 8.682966 6.876285 48 H 7.049862 7.605409 8.620316 6.947968 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828987 4.544741 4.997702 22 C 6.662967 7.301155 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810366 1.470278 9.276805 9.178482 25 C 4.912883 4.341652 7.251668 5.585754 5.076138 26 C 9.126860 9.157725 2.511187 10.493886 10.524519 27 C 8.144132 7.609818 2.482893 9.442495 8.977638 28 C 10.326903 10.156527 3.780587 11.685774 11.535619 29 C 9.465732 8.779367 3.762906 10.747313 10.137015 30 C 10.484858 9.992771 4.273870 11.806915 11.365627 31 C 11.831729 11.212128 5.702388 13.139247 12.575114 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800244 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716394 4.803311 7.103973 4.406799 5.371743 43 H 7.581780 8.340965 2.220628 8.923813 9.593777 44 H 5.799099 4.891734 7.954058 6.368645 5.532800 45 H 9.238794 9.539170 2.745818 10.610343 10.881951 46 H 7.395906 6.665408 2.671192 8.646782 8.018329 47 H 11.250402 11.179494 4.655670 12.619083 12.558311 48 H 9.814902 8.872323 4.630205 11.040485 10.194983 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078413 8.855041 0.000000 24 C 7.826020 2.538496 9.812603 0.000000 25 C 2.091106 7.662511 5.632853 7.949324 0.000000 26 C 8.828410 3.025230 11.105835 1.403814 9.022515 27 C 8.041640 3.778206 9.785997 1.403238 7.817444 28 C 9.876119 4.409235 12.213815 2.425990 9.857277 29 C 9.176710 4.960038 11.021605 2.426899 8.762400 30 C 10.039352 5.218965 12.181367 2.803782 9.743171 31 C 11.268961 6.623843 13.453297 4.232318 10.823947 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824625 6.131945 4.666681 3.871360 34 H 2.646679 4.615630 5.107841 6.067952 4.137770 35 H 6.411161 4.871916 5.726661 4.901800 6.528287 36 H 6.153645 5.781691 4.315392 6.398605 6.582581 37 H 7.009776 4.634397 5.932516 5.354966 7.593357 38 H 3.677003 5.670890 5.123913 5.636897 3.138652 39 H 4.687384 7.285905 3.372849 7.435454 4.275811 40 H 5.059318 8.515700 2.162760 9.990765 6.337127 41 H 5.779083 9.440016 2.145572 9.850989 5.538657 42 H 1.081144 6.945249 5.176472 8.215625 3.150730 43 H 7.614836 1.080596 9.826470 2.948715 8.471001 44 H 3.136871 8.480015 6.223235 8.510772 1.081498 45 H 8.942323 2.727342 11.341547 2.165877 9.362257 46 H 7.479981 4.044898 8.891477 2.147419 7.156084 47 H 10.703453 5.067722 13.198251 3.408812 10.743172 48 H 9.535098 5.902241 11.182576 3.410022 8.901933 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707884 5.028360 6.822343 6.262858 7.067348 34 H 7.065993 6.564330 8.294458 7.870220 8.655789 35 H 6.256898 4.668133 7.194360 5.858247 7.028490 36 H 7.707910 6.349586 8.765017 7.592242 8.719502 37 H 6.543175 5.512418 7.634153 6.767524 7.736756 38 H 6.934120 5.335509 7.797960 6.411013 7.574421 39 H 8.812256 7.056642 9.703349 8.133885 9.406234 40 H 11.149387 10.264012 12.389972 11.596269 12.600463 41 H 11.223366 9.518539 12.161471 10.600371 11.882897 42 H 9.150917 8.588452 10.278316 9.779180 10.570127 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581256 8.231453 10.303960 9.056170 10.066743 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387510 3.251305 0.000000 34 H 10.019297 2.606011 1.778809 0.000000 35 H 8.269338 3.059451 4.267541 4.749930 0.000000 36 H 9.998150 2.496627 4.717015 4.526611 1.776005 37 H 9.044162 2.473664 4.855105 4.877537 1.774104 38 H 8.744759 4.034321 2.601601 3.461029 3.493569 39 H 10.556969 4.320250 4.530259 4.581015 3.546729 40 H 13.959462 4.494255 6.149639 4.650775 6.436855 41 H 13.029538 5.807206 6.601972 6.115737 5.556073 42 H 11.845497 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666859 5.398414 5.927474 44 H 11.051118 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844821 5.863097 7.048829 6.739128 46 H 4.596370 5.574223 4.595079 6.094963 3.779672 47 H 2.676302 8.956378 7.684058 9.112651 8.223844 48 H 2.676193 8.049179 6.786323 8.418524 6.057690 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929335 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420077 7.187051 4.508347 5.357644 4.703172 43 H 6.815523 5.592641 6.667330 8.347181 9.355419 44 H 7.266686 8.339095 3.662641 4.659943 7.155291 45 H 8.033962 6.786175 7.429850 9.305696 11.177188 46 H 5.498471 4.863157 4.476403 6.057137 9.519932 47 H 9.759736 8.564854 8.809368 10.753036 13.285374 48 H 7.824524 7.156714 6.530114 8.121826 11.946794 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485543 7.610392 0.000000 44 H 5.806054 4.167960 9.290775 0.000000 45 H 11.653413 9.142794 2.248905 10.002610 0.000000 46 H 8.511205 8.086907 4.799166 7.547047 4.298550 47 H 13.206591 11.058668 4.699851 11.195257 2.451375 48 H 10.553523 10.223876 6.348142 9.081413 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793937757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3663 2020. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000448 -0.000003137 -0.000002126 2 9 0.000000300 -0.000002306 -0.000000766 3 9 -0.000000156 0.000001458 -0.000000253 4 8 -0.000000189 0.000001477 0.000000600 5 7 -0.000000071 -0.000000998 0.000003004 6 7 0.000000018 -0.000000252 -0.000001365 7 7 -0.000000096 0.000000380 0.000003657 8 7 -0.000000042 -0.000001189 0.000005319 9 7 -0.000000271 0.000002385 0.000000010 10 6 -0.000000014 0.000000086 0.000000069 11 6 0.000000124 -0.000000395 -0.000001669 12 6 0.000000139 -0.000001395 0.000001308 13 6 -0.000000036 0.000000439 0.000000022 14 6 -0.000000027 0.000001110 -0.000002860 15 6 0.000000146 -0.000001072 -0.000001660 16 6 0.000000085 -0.000000749 -0.000000466 17 6 -0.000000249 0.000002010 0.000000311 18 6 0.000000209 -0.000001214 -0.000001457 19 6 0.000000073 -0.000000455 -0.000000523 20 6 -0.000000284 0.000002379 0.000000243 21 6 0.000000052 -0.000001812 0.000003837 22 6 0.000000375 -0.000002837 -0.000001794 23 6 -0.000000134 0.000001125 -0.000000155 24 6 0.000000114 -0.000000452 -0.000001155 25 6 -0.000000207 0.000000282 0.000005125 26 6 0.000000230 -0.000001375 -0.000001228 27 6 -0.000000097 0.000001209 -0.000000755 28 6 0.000000116 -0.000000640 -0.000000982 29 6 -0.000000165 0.000001948 -0.000000423 30 6 -0.000000105 0.000001025 -0.000000569 31 6 -0.000000260 0.000001756 -0.000000202 32 1 0.000000228 -0.000001336 -0.000002142 33 1 0.000000131 -0.000001494 0.000001435 34 1 0.000000262 -0.000002494 0.000000870 35 1 -0.000000166 0.000002067 -0.000002440 36 1 -0.000000081 0.000001587 -0.000002919 37 1 0.000000050 0.000000731 -0.000004106 38 1 -0.000000245 0.000001549 0.000001811 39 1 -0.000000367 0.000002965 0.000000638 40 1 0.000000195 -0.000001420 -0.000000859 41 1 -0.000000435 0.000003602 0.000000511 42 1 0.000000256 -0.000003013 0.000003387 43 1 0.000000523 -0.000003830 -0.000001990 44 1 -0.000000338 0.000001201 0.000006065 45 1 0.000000356 -0.000002677 -0.000001568 46 1 -0.000000206 0.000001913 -0.000000655 47 1 0.000000189 -0.000001373 -0.000001037 48 1 -0.000000378 0.000003231 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001643 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 0.000000017 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 22 23 24 25 26 27 121 DE= -7.87D-11 DEPred=-2.97D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00057 0.00231 0.00338 0.00371 0.00479 Eigenvalues --- 0.00563 0.00983 0.01205 0.01451 0.01492 Eigenvalues --- 0.01800 0.01838 0.02002 0.02052 0.02064 Eigenvalues --- 0.02130 0.02150 0.02158 0.02171 0.02177 Eigenvalues --- 0.02190 0.02203 0.02208 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02281 0.02387 0.02478 Eigenvalues --- 0.02505 0.02859 0.02979 0.03902 0.04350 Eigenvalues --- 0.04794 0.04927 0.05203 0.05543 0.05598 Eigenvalues --- 0.05669 0.05927 0.06010 0.06430 0.06884 Eigenvalues --- 0.06968 0.08083 0.09183 0.09247 0.12292 Eigenvalues --- 0.13058 0.13682 0.14927 0.15779 0.15920 Eigenvalues --- 0.15996 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16064 0.16085 0.16215 0.16333 0.17271 Eigenvalues --- 0.17811 0.18537 0.19661 0.20569 0.21853 Eigenvalues --- 0.22514 0.22803 0.23081 0.23700 0.23924 Eigenvalues --- 0.24010 0.24286 0.24827 0.24972 0.25067 Eigenvalues --- 0.25108 0.25920 0.26041 0.26501 0.27181 Eigenvalues --- 0.27726 0.28530 0.29013 0.30063 0.30846 Eigenvalues --- 0.31728 0.32793 0.33440 0.34393 0.34444 Eigenvalues --- 0.34507 0.34544 0.34693 0.34816 0.35125 Eigenvalues --- 0.35377 0.35403 0.35475 0.35486 0.35520 Eigenvalues --- 0.35596 0.35717 0.35863 0.35935 0.36257 Eigenvalues --- 0.37712 0.41300 0.41943 0.42120 0.42470 Eigenvalues --- 0.42794 0.43187 0.44170 0.45351 0.45714 Eigenvalues --- 0.46374 0.46689 0.47400 0.47531 0.47753 Eigenvalues --- 0.47894 0.48798 0.49757 0.50522 0.52152 Eigenvalues --- 0.52734 0.54278 0.55369 0.56381 0.60544 Eigenvalues --- 0.61441 0.64744 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.11148646D-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: 0.77119 0.22881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001082 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 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A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 0.00000 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2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12096 0.00000 0.00000 -0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14079 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 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0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D103 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D104 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D112 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.412851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712707 2.562049 2 9 0 -3.569345 -1.145730 1.730530 3 9 0 -7.009916 -1.112720 -1.440182 4 8 0 -0.873818 0.292709 -1.257325 5 7 0 -2.132569 2.040583 0.733046 6 7 0 1.550756 -1.017041 0.228913 7 7 0 -1.825383 2.744020 -0.379276 8 7 0 -3.487108 3.761011 0.754758 9 7 0 8.663345 0.924503 -1.671497 10 6 0 -1.561683 -0.208898 -0.138294 11 6 0 -0.886401 -1.561300 0.255627 12 6 0 -1.439526 0.801497 1.027123 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805040 -2.512122 -0.941767 15 6 0 0.478819 -1.382246 0.865491 16 6 0 -3.969024 -0.908913 0.460805 17 6 0 -3.519362 -0.240488 -1.770141 18 6 0 2.652609 -0.967568 1.054370 19 6 0 -5.304027 -1.136687 0.169125 20 6 0 -4.850818 -0.454908 -2.114222 21 6 0 -3.124142 2.658659 1.393100 22 6 0 2.404560 -1.314489 2.360296 23 6 0 -5.722120 -0.899993 -1.132128 24 6 0 3.949589 -0.565399 0.490614 25 6 0 -2.667998 3.763310 -0.322827 26 6 0 5.112968 -0.515738 1.274691 27 6 0 4.036604 -0.219829 -0.866621 28 6 0 6.325366 -0.133836 0.724847 29 6 0 5.244041 0.163670 -1.428420 30 6 0 6.398426 0.209037 -0.633950 31 6 0 7.646716 0.603358 -1.205788 32 1 0 -1.526321 -2.011772 1.020282 33 1 0 -0.381751 1.026958 1.184782 34 1 0 -1.860926 0.400198 1.948573 35 1 0 -0.152373 -2.098479 -1.711931 36 1 0 -1.796666 -2.676611 -1.370962 37 1 0 -0.403197 -3.478124 -0.625141 38 1 0 -1.073610 1.247791 -1.313396 39 1 0 -2.815781 0.099204 -2.521701 40 1 0 -5.988853 -1.485981 0.932576 41 1 0 -5.210552 -0.283206 -3.122442 42 1 0 -3.537386 2.281060 2.318044 43 1 0 3.087668 -1.359719 3.196361 44 1 0 -2.682508 4.530219 -1.085242 45 1 0 5.078421 -0.778074 2.326787 46 1 0 3.139451 -0.256442 -1.473981 47 1 0 7.217680 -0.099570 1.340663 48 1 0 5.299250 0.428769 -2.478947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610007 4.273435 6.297647 0.000000 5 N 5.074683 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337308 8.722393 3.130960 4.813533 7 N 5.929252 4.756347 6.548232 2.772251 1.351461 8 N 7.155194 5.003499 6.401656 4.786114 2.189776 9 N 9.352502 12.864617 15.806798 9.567036 11.116618 10 C 3.860804 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671433 2.970287 6.386005 2.407819 1.449870 13 C 5.017448 2.372145 4.139073 2.420148 2.919259 14 C 3.916599 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259288 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261122 9.980393 4.400899 5.661285 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958080 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009379 10.154639 5.139847 5.872818 23 C 7.497995 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642549 11.141736 5.201624 6.621372 25 C 7.071403 5.396978 6.623926 4.017143 2.090296 26 C 4.702047 8.717066 12.437493 6.550290 7.702335 27 C 4.977346 8.090300 11.097379 4.952533 6.762181 28 C 6.077175 9.997032 13.545306 7.479251 8.732974 29 C 6.294782 9.453533 12.320259 6.121611 7.912592 30 C 6.766916 10.333567 13.497432 7.299392 8.831823 31 C 8.191442 11.725242 14.758615 8.526351 10.072691 32 H 2.767060 2.329899 6.077169 3.305130 4.107508 33 H 3.269208 3.896046 7.443200 2.597140 2.072888 34 H 3.415758 2.314333 6.347022 3.356146 2.059651 35 H 4.385587 4.943073 6.933358 2.538687 5.199127 36 H 4.784632 3.886546 5.443208 3.111498 5.176060 37 H 3.822178 4.584075 7.064571 3.852314 5.940668 38 H 5.207301 4.606856 6.389665 0.977364 2.436768 39 H 6.469594 4.494351 4.497689 2.325363 3.850858 40 H 6.938578 2.570315 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865781 3.476935 6.140071 4.881741 2.131562 43 H 2.446002 6.819844 11.113943 6.185403 6.699317 44 H 8.004485 6.397769 7.120057 4.610582 3.131596 45 H 4.432603 8.676091 12.666093 7.030048 7.904632 46 H 4.910276 7.487835 10.185480 4.056456 6.159666 47 H 6.775010 10.844647 14.532173 8.507395 9.611275 48 H 7.118727 9.942371 12.448727 6.294255 8.255106 6 7 8 9 10 6 N 0.000000 7 N 5.090560 0.000000 8 N 6.963216 2.254248 0.000000 9 N 7.613808 10.723521 12.710861 0.000000 10 C 3.236544 2.974447 4.501664 10.401274 0.000000 11 C 2.497332 4.452030 5.944729 10.054386 1.562104 12 C 3.589709 2.429041 3.609085 10.457805 1.547261 13 C 4.676626 3.424646 4.417044 11.843407 1.535092 14 C 3.025812 5.383729 7.030213 10.099169 2.554001 15 C 1.299097 4.887215 6.495686 8.873774 2.558902 16 C 5.525707 4.317969 4.703918 12.941595 2.577641 17 C 5.505030 3.702885 4.731612 12.238680 2.548810 18 C 1.377645 5.990296 7.755343 6.865801 4.445029 19 C 6.856088 5.240381 5.256578 14.238113 3.867873 20 C 6.840060 4.732487 5.278706 13.591592 3.844895 21 C 6.059767 2.198949 1.324540 12.302191 3.606844 22 C 2.315221 6.470639 7.940416 7.774370 4.816261 23 C 7.400058 5.387966 5.502779 14.510730 4.332961 24 C 2.454968 6.712621 8.607675 5.395741 5.558484 25 C 6.399536 1.323683 1.353564 11.759127 4.127519 26 C 3.746240 7.842344 9.618847 4.833166 6.829469 27 C 2.831110 6.586714 8.664999 4.833638 5.645476 28 C 4.880871 8.714119 10.557243 3.511224 7.934494 29 C 4.216775 7.598400 9.692270 3.511352 6.936939 30 C 5.074219 8.609416 10.595698 2.591960 7.986468 31 C 6.468755 9.746087 11.737825 1.163423 9.305585 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970892 2.734713 4.159713 9.485915 2.161044 34 H 4.074969 3.303581 3.919787 11.141816 2.194439 35 H 2.799470 5.293839 7.179042 9.319707 2.834256 36 H 4.064358 5.510672 6.987078 11.066624 2.768446 37 H 3.256420 6.387343 7.988724 10.133122 3.502421 38 H 3.794137 1.917407 4.051977 9.748899 1.934172 39 H 5.280013 3.544845 4.959304 11.540117 2.710778 40 H 7.586880 6.078515 5.815606 15.075759 4.730490 41 H 7.581911 5.305509 5.861623 14.001743 4.714329 42 H 6.413355 3.228129 2.153288 12.907924 4.017074 43 H 3.359356 7.332389 8.683950 7.746089 5.836162 44 H 7.100678 2.103225 2.150503 11.919448 4.961067 45 H 4.111277 8.209168 9.820532 5.633536 7.105742 46 H 2.449961 5.903451 8.063404 5.652172 4.887431 47 H 5.847373 9.634376 11.394730 3.494536 8.903734 48 H 4.845006 7.780065 9.937846 3.494976 7.277203 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585590 7.055359 5.333662 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688167 8.337494 6.627297 4.732190 27 C 5.224458 5.883653 7.089659 5.357404 4.124228 28 C 7.366642 7.826862 9.445985 7.699127 5.980002 29 C 6.587402 7.148888 8.359983 6.632351 5.509921 30 C 7.549446 8.033907 9.461555 7.706451 6.310487 31 C 8.923876 9.358683 10.762288 9.011554 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408328 5.626688 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831384 8.593200 6.950215 4.863820 46 H 4.571836 5.323701 6.261013 4.574971 3.717462 47 H 8.306027 8.709618 10.421888 8.682968 6.876285 48 H 7.049862 7.605430 8.620324 6.947959 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308984 6.828991 4.544740 4.997701 22 C 6.662967 7.301154 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810366 1.470278 9.276806 9.178483 25 C 4.912883 4.341651 7.251671 5.585753 5.076137 26 C 9.126860 9.157723 2.511187 10.493886 10.524517 27 C 8.144137 7.609822 2.482894 9.442499 8.977641 28 C 10.326903 10.156526 3.780587 11.685774 11.535618 29 C 9.465737 8.779371 3.762907 10.747317 10.137018 30 C 10.484861 9.992773 4.273870 11.806917 11.365628 31 C 11.831733 11.212131 5.702388 13.139250 12.575115 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633522 5.471903 5.749080 34 H 2.893321 4.121860 4.800248 4.169341 5.116344 35 H 4.550019 3.846055 4.098695 5.568030 4.993851 36 H 3.346530 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803309 7.103977 4.406798 5.371742 43 H 7.581780 8.340964 2.220628 8.923813 9.593776 44 H 5.799099 4.891734 7.954060 6.368644 5.532799 45 H 9.238791 9.539166 2.745818 10.610341 10.881947 46 H 7.395913 6.665415 2.671193 8.646788 8.018335 47 H 11.250402 11.179492 4.655670 12.619083 12.558309 48 H 9.814910 8.872330 4.630205 11.040491 10.194989 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826028 2.538496 9.812604 0.000000 25 C 2.091106 7.662508 5.632852 7.949331 0.000000 26 C 8.828409 3.025230 11.105835 1.403814 9.022513 27 C 8.041661 3.778206 9.786000 1.403238 7.817467 28 C 9.876123 4.409235 12.213815 2.425990 9.857280 29 C 9.176734 4.960038 11.021609 2.426899 8.762426 30 C 10.039366 5.218965 12.181369 2.803782 9.743187 31 C 11.268978 6.623842 13.453299 4.232318 10.823966 32 H 4.950247 4.211136 4.844961 5.688421 6.038123 33 H 3.197898 3.824623 6.131945 4.666688 3.871360 34 H 2.646679 4.615630 5.107841 6.067957 4.137770 35 H 6.411161 4.871918 5.726659 4.901799 6.528288 36 H 6.153643 5.781692 4.315391 6.398603 6.582582 37 H 7.009775 4.634399 5.932515 5.354962 7.593358 38 H 3.677003 5.670886 5.123913 5.636899 3.138652 39 H 4.687383 7.285904 3.372849 7.435454 4.275811 40 H 5.059317 8.515702 2.162760 9.990767 6.337126 41 H 5.779082 9.440015 2.145572 9.850989 5.538656 42 H 1.081144 6.945248 5.176470 8.215633 3.150730 43 H 7.614834 1.080596 9.826471 2.948715 8.470997 44 H 3.136871 8.480012 6.223234 8.510779 1.081498 45 H 8.942312 2.727342 11.341545 2.165877 9.362244 46 H 7.480011 4.044899 8.891482 2.147419 7.156118 47 H 10.703451 5.067722 13.198250 3.408812 10.743168 48 H 9.535130 5.902241 11.182582 3.410022 8.901969 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707883 5.028379 6.822346 6.262877 7.067360 34 H 7.065993 6.564344 8.294460 7.870234 8.655799 35 H 6.256900 4.668126 7.194360 5.858241 7.028487 36 H 7.707911 6.349580 8.765017 7.592236 8.719500 37 H 6.543177 5.512407 7.634153 6.767512 7.736750 38 H 6.934116 5.335522 7.797959 6.411026 7.574428 39 H 8.812254 7.056646 9.703348 8.133890 9.406236 40 H 11.149387 10.264016 12.389973 11.596273 12.600466 41 H 11.223364 9.518541 12.161470 10.600374 11.882897 42 H 9.150917 8.588472 10.278320 9.779202 10.570141 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581253 8.231477 10.303962 9.056197 10.066759 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387523 3.251305 0.000000 34 H 10.019307 2.606010 1.778809 0.000000 35 H 8.269334 3.059451 4.267543 4.749930 0.000000 36 H 9.998147 2.496626 4.717015 4.526610 1.776005 37 H 9.044155 2.473664 4.855106 4.877537 1.774104 38 H 8.744767 4.034321 2.601601 3.461029 3.493570 39 H 10.556971 4.320251 4.530259 4.581015 3.546729 40 H 13.959465 4.494256 6.149639 4.650775 6.436852 41 H 13.029539 5.807207 6.601971 6.115737 5.556071 42 H 11.845514 4.914974 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666856 5.398413 5.927475 44 H 11.051137 6.969049 4.766480 5.190001 7.122778 45 H 4.580784 6.844821 5.863087 7.048823 6.739133 46 H 4.596370 5.574223 4.595106 6.094983 3.779660 47 H 2.676302 8.956378 7.684056 9.112651 8.223846 48 H 2.676193 8.049178 6.786348 8.418543 6.057681 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713256 2.411310 0.000000 40 H 4.929332 6.131449 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420075 7.187049 4.508347 5.357643 4.703170 43 H 6.815524 5.592643 6.667327 8.347180 9.355420 44 H 7.266687 8.339096 3.662642 4.659943 7.155290 45 H 8.033966 6.786183 7.429841 9.305691 11.177186 46 H 5.498462 4.863139 4.476425 6.057144 9.519938 47 H 9.759738 8.564857 8.809364 10.753033 13.285374 48 H 7.824516 7.156697 6.530134 8.121834 11.946800 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485543 7.610391 0.000000 44 H 5.806053 4.167960 9.290771 0.000000 45 H 11.653409 9.142784 2.248904 10.002596 0.000000 46 H 8.511209 8.086935 4.799166 7.547082 4.298550 47 H 13.206588 11.058667 4.699850 11.195253 2.451375 48 H 10.553527 10.223905 6.348142 9.081452 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792184834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000446 -0.000003146 -0.000002130 2 9 0.000000289 -0.000002300 -0.000000781 3 9 -0.000000153 0.000001459 -0.000000245 4 8 -0.000000194 0.000001484 0.000000602 5 7 0.000000048 -0.000001045 0.000002934 6 7 0.000000053 -0.000000228 -0.000001398 7 7 -0.000000194 0.000000397 0.000003748 8 7 -0.000000048 -0.000001083 0.000005252 9 7 -0.000000241 0.000002404 -0.000000003 10 6 -0.000000009 0.000000078 0.000000093 11 6 0.000000120 -0.000000370 -0.000001679 12 6 0.000000126 -0.000001366 0.000001320 13 6 -0.000000044 0.000000439 -0.000000033 14 6 -0.000000031 0.000001100 -0.000002857 15 6 0.000000168 -0.000001086 -0.000001607 16 6 0.000000100 -0.000000765 -0.000000420 17 6 -0.000000256 0.000002004 0.000000314 18 6 0.000000208 -0.000001226 -0.000001417 19 6 0.000000062 -0.000000451 -0.000000524 20 6 -0.000000279 0.000002373 0.000000261 21 6 0.000000071 -0.000001838 0.000003823 22 6 0.000000369 -0.000002834 -0.000001832 23 6 -0.000000131 0.000001136 -0.000000188 24 6 0.000000089 -0.000000468 -0.000001158 25 6 -0.000000186 0.000000233 0.000005117 26 6 0.000000248 -0.000001387 -0.000001234 27 6 -0.000000105 0.000001229 -0.000000775 28 6 0.000000122 -0.000000638 -0.000001055 29 6 -0.000000118 0.000001965 -0.000000370 30 6 -0.000000036 0.000001044 -0.000000581 31 6 -0.000000393 0.000001710 -0.000000142 32 1 0.000000227 -0.000001339 -0.000002144 33 1 0.000000122 -0.000001495 0.000001434 34 1 0.000000260 -0.000002495 0.000000873 35 1 -0.000000159 0.000002074 -0.000002445 36 1 -0.000000087 0.000001587 -0.000002920 37 1 0.000000053 0.000000726 -0.000004106 38 1 -0.000000240 0.000001547 0.000001800 39 1 -0.000000364 0.000002957 0.000000644 40 1 0.000000192 -0.000001418 -0.000000853 41 1 -0.000000436 0.000003599 0.000000514 42 1 0.000000237 -0.000003029 0.000003437 43 1 0.000000515 -0.000003830 -0.000002001 44 1 -0.000000347 0.000001202 0.000006073 45 1 0.000000358 -0.000002697 -0.000001562 46 1 -0.000000216 0.000001927 -0.000000643 47 1 0.000000176 -0.000001396 -0.000001039 48 1 -0.000000394 0.000003253 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 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 0.000000024 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 23 24 25 26 27 28 122 DE= 4.05D-11 DEPred=-2.41D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00060 0.00228 0.00339 0.00370 0.00495 Eigenvalues --- 0.00568 0.00983 0.01213 0.01450 0.01492 Eigenvalues --- 0.01800 0.01842 0.02003 0.02053 0.02064 Eigenvalues --- 0.02130 0.02151 0.02158 0.02171 0.02177 Eigenvalues --- 0.02190 0.02203 0.02208 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02282 0.02388 0.02479 Eigenvalues --- 0.02505 0.02868 0.02989 0.03918 0.04583 Eigenvalues --- 0.04794 0.04927 0.05205 0.05548 0.05603 Eigenvalues --- 0.05669 0.05932 0.06019 0.06428 0.06885 Eigenvalues --- 0.06982 0.08085 0.09190 0.09260 0.12329 Eigenvalues --- 0.13154 0.13830 0.14908 0.15786 0.15924 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16015 Eigenvalues --- 0.16064 0.16085 0.16212 0.16347 0.17286 Eigenvalues --- 0.17823 0.18556 0.19744 0.20582 0.21856 Eigenvalues --- 0.22515 0.22823 0.23082 0.23712 0.23919 Eigenvalues --- 0.24013 0.24285 0.24827 0.24974 0.25061 Eigenvalues --- 0.25108 0.25918 0.26045 0.26507 0.27181 Eigenvalues --- 0.27727 0.28536 0.29007 0.30059 0.30768 Eigenvalues --- 0.31750 0.32824 0.33427 0.34398 0.34444 Eigenvalues --- 0.34508 0.34545 0.34706 0.34820 0.35132 Eigenvalues --- 0.35379 0.35403 0.35475 0.35486 0.35521 Eigenvalues --- 0.35596 0.35725 0.35861 0.35933 0.36261 Eigenvalues --- 0.37678 0.41296 0.42035 0.42151 0.42493 Eigenvalues --- 0.42794 0.43246 0.44201 0.45382 0.45713 Eigenvalues --- 0.46376 0.46697 0.47403 0.47533 0.47763 Eigenvalues --- 0.47893 0.48810 0.49762 0.50542 0.52154 Eigenvalues --- 0.52735 0.54285 0.55388 0.56400 0.60585 Eigenvalues --- 0.61448 0.64774 1.26042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.26117688D-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: 0.31864 0.68136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 0.00000 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1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 0.00000 -0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.515237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712711 2.562050 2 9 0 -3.569345 -1.145726 1.730532 3 9 0 -7.009917 -1.112719 -1.440179 4 8 0 -0.873818 0.292705 -1.257327 5 7 0 -2.132566 2.040584 0.733042 6 7 0 1.550755 -1.017042 0.228915 7 7 0 -1.825380 2.744019 -0.379281 8 7 0 -3.487103 3.761013 0.754752 9 7 0 8.663341 0.924512 -1.671495 10 6 0 -1.561683 -0.208899 -0.138295 11 6 0 -0.886402 -1.561301 0.255628 12 6 0 -1.439524 0.801497 1.027121 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805042 -2.512125 -0.941765 15 6 0 0.478819 -1.382248 0.865492 16 6 0 -3.969024 -0.908912 0.460807 17 6 0 -3.519363 -0.240491 -1.770141 18 6 0 2.652608 -0.967570 1.054371 19 6 0 -5.304027 -1.136685 0.169128 20 6 0 -4.850818 -0.454910 -2.114221 21 6 0 -3.124138 2.658661 1.393095 22 6 0 2.404560 -1.314492 2.360297 23 6 0 -5.722120 -0.899993 -1.132126 24 6 0 3.949588 -0.565400 0.490615 25 6 0 -2.667994 3.763309 -0.322833 26 6 0 5.112969 -0.515748 1.274689 27 6 0 4.036600 -0.219818 -0.866617 28 6 0 6.325367 -0.133844 0.724846 29 6 0 5.244037 0.163684 -1.428416 30 6 0 6.398423 0.209041 -0.633948 31 6 0 7.646713 0.603365 -1.205786 32 1 0 -1.526322 -2.011772 1.020283 33 1 0 -0.381749 1.026958 1.184779 34 1 0 -1.860924 0.400200 1.948572 35 1 0 -0.152374 -2.098484 -1.711929 36 1 0 -1.796667 -2.676613 -1.370960 37 1 0 -0.403199 -3.478127 -0.625137 38 1 0 -1.073609 1.247787 -1.313399 39 1 0 -2.815782 0.099200 -2.521702 40 1 0 -5.988853 -1.485977 0.932580 41 1 0 -5.210553 -0.283209 -3.122441 42 1 0 -3.537381 2.281064 2.318041 43 1 0 3.087668 -1.359723 3.196362 44 1 0 -2.682503 4.530217 -1.085250 45 1 0 5.078424 -0.778095 2.326783 46 1 0 3.139445 -0.256423 -1.473975 47 1 0 7.217682 -0.099586 1.340659 48 1 0 5.299244 0.428793 -2.478940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610008 4.273436 6.297647 0.000000 5 N 5.074686 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337307 8.722393 3.130959 4.813530 7 N 5.929255 4.756347 6.548232 2.772251 1.351461 8 N 7.155197 5.003499 6.401657 4.786114 2.189776 9 N 9.352502 12.864614 15.806797 9.567033 11.116610 10 C 3.860805 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671436 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919260 14 C 3.916598 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980393 4.400900 5.661283 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660826 21 C 5.958083 3.845184 6.111467 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139849 5.872819 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642547 11.141736 5.201624 6.621368 25 C 7.071406 5.396978 6.623927 4.017143 2.090296 26 C 4.702047 8.717067 12.437494 6.550292 7.702337 27 C 4.977346 8.090296 11.097377 4.952528 6.762169 28 C 6.077175 9.997031 13.545306 7.479252 8.732973 29 C 6.294782 9.453529 12.320257 6.121606 7.912580 30 C 6.766916 10.333565 13.497431 7.299390 8.831816 31 C 8.191442 11.725239 14.758613 8.526348 10.072683 32 H 2.767060 2.329899 6.077169 3.305130 4.107508 33 H 3.269211 3.896046 7.443200 2.597140 2.072888 34 H 3.415760 2.314333 6.347022 3.356146 2.059651 35 H 4.385586 4.943074 6.933360 2.538686 5.199127 36 H 4.784631 3.886547 5.443209 3.111497 5.176060 37 H 3.822176 4.584076 7.064572 3.852314 5.940668 38 H 5.207303 4.606856 6.389665 0.977364 2.436768 39 H 6.469595 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570314 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865784 3.476936 6.140072 4.881741 2.131562 43 H 2.446002 6.819844 11.113943 6.185404 6.699318 44 H 8.004489 6.397769 7.120057 4.610582 3.131596 45 H 4.432603 8.676093 12.666095 7.030053 7.904640 46 H 4.910276 7.487830 10.185477 4.056447 6.159648 47 H 6.775010 10.844647 14.532174 8.507397 9.611278 48 H 7.118727 9.942366 12.448724 6.294247 8.255089 6 7 8 9 10 6 N 0.000000 7 N 5.090557 0.000000 8 N 6.963213 2.254247 0.000000 9 N 7.613808 10.723512 12.710850 0.000000 10 C 3.236543 2.974447 4.501665 10.401271 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589706 2.429041 3.609085 10.457799 1.547261 13 C 4.676625 3.424646 4.417044 11.843404 1.535092 14 C 3.025813 5.383728 7.030213 10.099171 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525707 4.317969 4.703919 12.941592 2.577641 17 C 5.505030 3.702886 4.731613 12.238678 2.548810 18 C 1.377645 5.990295 7.755342 6.865801 4.445029 19 C 6.856087 5.240381 5.256579 14.238111 3.867873 20 C 6.840060 4.732488 5.278707 13.591590 3.844895 21 C 6.059764 2.198949 1.324540 12.302181 3.606845 22 C 2.315221 6.470641 7.940417 7.774370 4.816262 23 C 7.400058 5.387966 5.502781 14.510729 4.332961 24 C 2.454968 6.712617 8.607671 5.395741 5.558483 25 C 6.399533 1.323683 1.353564 11.759116 4.127519 26 C 3.746239 7.842346 9.618850 4.833166 6.829470 27 C 2.831109 6.586701 8.664985 4.833638 5.645471 28 C 4.880871 8.714119 10.557242 3.511223 7.934494 29 C 4.216774 7.598386 9.692255 3.511351 6.936934 30 C 5.074219 8.609408 10.595689 2.591960 7.986466 31 C 6.468754 9.746079 11.737815 1.163423 9.305582 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970889 2.734713 4.159713 9.485908 2.161044 34 H 4.074966 3.303581 3.919787 11.141810 2.194439 35 H 2.799471 5.293839 7.179042 9.319709 2.834256 36 H 4.064359 5.510672 6.987078 11.066626 2.768446 37 H 3.256422 6.387343 7.988725 10.133126 3.502421 38 H 3.794136 1.917407 4.051977 9.748894 1.934172 39 H 5.280012 3.544845 4.959305 11.540115 2.710778 40 H 7.586879 6.078515 5.815607 15.075757 4.730490 41 H 7.581911 5.305509 5.861625 14.001741 4.714329 42 H 6.413352 3.228129 2.153288 12.907914 4.017074 43 H 3.359356 7.332391 8.683951 7.746089 5.836162 44 H 7.100675 2.103225 2.150503 11.919437 4.961067 45 H 4.111277 8.209177 9.820542 5.633535 7.105745 46 H 2.449961 5.903431 8.063384 5.652172 4.887423 47 H 5.847372 9.634379 11.394733 3.494536 8.903736 48 H 4.845006 7.780046 9.937824 3.494976 7.277196 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586039 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943060 5.585587 7.055358 5.333663 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174474 6.688169 8.337495 6.627296 4.732190 27 C 5.224458 5.883644 7.089655 5.357407 4.124228 28 C 7.366642 7.826862 9.445985 7.699126 5.980002 29 C 6.587401 7.148878 8.359980 6.632355 5.509920 30 C 7.549446 8.033902 9.461553 7.706452 6.310487 31 C 8.923876 9.358677 10.762285 9.011556 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944148 6.408329 5.626688 43 H 4.947907 5.465524 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831390 8.593203 6.950211 4.863820 46 H 4.571835 5.323687 6.261008 4.574978 3.717462 47 H 8.306027 8.709620 10.421889 8.682967 6.876285 48 H 7.049862 7.605417 8.620319 6.947964 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828989 4.544741 4.997702 22 C 6.662967 7.301154 1.373800 8.015931 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810366 1.470278 9.276806 9.178482 25 C 4.912883 4.341652 7.251669 5.585753 5.076137 26 C 9.126861 9.157724 2.511187 10.493886 10.524518 27 C 8.144134 7.609819 2.482894 9.442496 8.977638 28 C 10.326903 10.156526 3.780587 11.685774 11.535619 29 C 9.465734 8.779368 3.762907 10.747314 10.137016 30 C 10.484859 9.992772 4.273870 11.806916 11.365627 31 C 11.831731 11.212129 5.702388 13.139248 12.575114 32 H 2.737902 3.859549 4.307549 3.970051 4.827133 33 H 4.140081 4.492504 3.633520 5.471903 5.749080 34 H 2.893321 4.121860 4.800246 4.169341 5.116344 35 H 4.550020 3.846055 4.098695 5.568031 4.993852 36 H 3.346531 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803310 7.103975 4.406799 5.371743 43 H 7.581780 8.340964 2.220628 8.923813 9.593776 44 H 5.799099 4.891734 7.954059 6.368644 5.532800 45 H 9.238794 9.539169 2.745818 10.610342 10.881950 46 H 7.395908 6.665410 2.671193 8.646784 8.018331 47 H 11.250402 11.179493 4.655670 12.619084 12.558311 48 H 9.814905 8.872325 4.630205 11.040487 10.194985 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826024 2.538496 9.812604 0.000000 25 C 2.091106 7.662509 5.632853 7.949327 0.000000 26 C 8.828411 3.025230 11.105835 1.403814 9.022516 27 C 8.041649 3.778206 9.785998 1.403238 7.817453 28 C 9.876122 4.409235 12.213815 2.425990 9.857280 29 C 9.176720 4.960038 11.021606 2.426899 8.762411 30 C 10.039359 5.218965 12.181368 2.803782 9.743178 31 C 11.268969 6.623842 13.453297 4.232318 10.823956 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197898 3.824624 6.131945 4.666685 3.871360 34 H 2.646679 4.615630 5.107841 6.067954 4.137770 35 H 6.411161 4.871917 5.726660 4.901800 6.528288 36 H 6.153644 5.781692 4.315392 6.398604 6.582581 37 H 7.009775 4.634398 5.932516 5.354964 7.593358 38 H 3.677003 5.670888 5.123913 5.636898 3.138652 39 H 4.687383 7.285904 3.372849 7.435454 4.275811 40 H 5.059317 8.515701 2.162760 9.990766 6.337126 41 H 5.779083 9.440016 2.145572 9.850989 5.538657 42 H 1.081144 6.945249 5.176472 8.215629 3.150730 43 H 7.614835 1.080596 9.826471 2.948715 8.470999 44 H 3.136871 8.480014 6.223235 8.510775 1.081498 45 H 8.942321 2.727342 11.341546 2.165877 9.362254 46 H 7.479992 4.044898 8.891479 2.147419 7.156097 47 H 10.703454 5.067722 13.198250 3.408812 10.743172 48 H 9.535111 5.902241 11.182578 3.410022 8.901947 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707885 5.028368 6.822345 6.262866 7.067354 34 H 7.065993 6.564335 8.294460 7.870226 8.655794 35 H 6.256899 4.668130 7.194359 5.858245 7.028489 36 H 7.707910 6.349584 8.765017 7.592240 8.719501 37 H 6.543175 5.512414 7.634152 6.767519 7.736753 38 H 6.934119 5.335514 7.797960 6.411018 7.574424 39 H 8.812255 7.056643 9.703349 8.133886 9.406235 40 H 11.149388 10.264014 12.389973 11.596271 12.600465 41 H 11.223366 9.518539 12.161470 10.600371 11.882896 42 H 9.150918 8.588460 10.278319 9.779189 10.570134 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581256 8.231463 10.303962 9.056181 10.066750 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387516 3.251305 0.000000 34 H 10.019301 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267542 4.749930 0.000000 36 H 9.998148 2.496627 4.717015 4.526610 1.776005 37 H 9.044159 2.473664 4.855105 4.877537 1.774104 38 H 8.744762 4.034321 2.601601 3.461029 3.493569 39 H 10.556970 4.320251 4.530259 4.581015 3.546729 40 H 13.959463 4.494256 6.149639 4.650775 6.436853 41 H 13.029538 5.807207 6.601971 6.115737 5.556072 42 H 11.845505 4.914975 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666858 5.398413 5.927475 44 H 11.051127 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863095 7.048828 6.739130 46 H 4.596370 5.574223 4.595089 6.094971 3.779667 47 H 2.676302 8.956378 7.684058 9.112652 8.223844 48 H 2.676193 8.049178 6.786333 8.418532 6.057687 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420076 7.187050 4.508347 5.357644 4.703171 43 H 6.815523 5.592642 6.667329 8.347180 9.355420 44 H 7.266687 8.339096 3.662642 4.659943 7.155290 45 H 8.033963 6.786177 7.429847 9.305694 11.177188 46 H 5.498467 4.863150 4.476411 6.057139 9.519934 47 H 9.759736 8.564854 8.809367 10.753034 13.285375 48 H 7.824521 7.156708 6.530121 8.121828 11.946796 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485543 7.610391 0.000000 44 H 5.806053 4.167960 9.290773 0.000000 45 H 11.653411 9.142792 2.248904 10.002607 0.000000 46 H 8.511206 8.086917 4.799166 7.547060 4.298550 47 H 13.206589 11.058669 4.699851 11.195257 2.451375 48 H 10.553524 10.223888 6.348142 9.081428 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793161999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3416 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3166. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000447 -0.000003135 -0.000002127 2 9 0.000000291 -0.000002301 -0.000000795 3 9 -0.000000157 0.000001456 -0.000000247 4 8 -0.000000193 0.000001488 0.000000604 5 7 0.000000079 -0.000001041 0.000002880 6 7 0.000000058 -0.000000239 -0.000001381 7 7 -0.000000202 0.000000406 0.000003753 8 7 -0.000000051 -0.000001062 0.000005205 9 7 -0.000000271 0.000002394 0.000000011 10 6 -0.000000004 0.000000081 0.000000078 11 6 0.000000121 -0.000000376 -0.000001664 12 6 0.000000123 -0.000001362 0.000001315 13 6 -0.000000038 0.000000444 -0.000000027 14 6 -0.000000035 0.000001096 -0.000002852 15 6 0.000000153 -0.000001085 -0.000001623 16 6 0.000000123 -0.000000765 -0.000000383 17 6 -0.000000268 0.000002007 0.000000298 18 6 0.000000229 -0.000001215 -0.000001415 19 6 0.000000051 -0.000000457 -0.000000521 20 6 -0.000000273 0.000002376 0.000000261 21 6 0.000000056 -0.000001842 0.000003852 22 6 0.000000377 -0.000002832 -0.000001850 23 6 -0.000000129 0.000001140 -0.000000209 24 6 0.000000087 -0.000000469 -0.000001151 25 6 -0.000000181 0.000000215 0.000005148 26 6 0.000000204 -0.000001387 -0.000001241 27 6 -0.000000116 0.000001213 -0.000000737 28 6 0.000000108 -0.000000658 -0.000000961 29 6 -0.000000202 0.000001951 -0.000000426 30 6 -0.000000091 0.000001020 -0.000000555 31 6 -0.000000216 0.000001766 -0.000000224 32 1 0.000000224 -0.000001339 -0.000002146 33 1 0.000000122 -0.000001496 0.000001434 34 1 0.000000254 -0.000002503 0.000000884 35 1 -0.000000156 0.000002077 -0.000002451 36 1 -0.000000089 0.000001586 -0.000002922 37 1 0.000000052 0.000000729 -0.000004107 38 1 -0.000000242 0.000001547 0.000001807 39 1 -0.000000369 0.000002960 0.000000648 40 1 0.000000191 -0.000001423 -0.000000849 41 1 -0.000000434 0.000003600 0.000000521 42 1 0.000000226 -0.000003038 0.000003454 43 1 0.000000512 -0.000003829 -0.000002003 44 1 -0.000000345 0.000001194 0.000006083 45 1 0.000000361 -0.000002674 -0.000001567 46 1 -0.000000205 0.000001914 -0.000000650 47 1 0.000000193 -0.000001374 -0.000001035 48 1 -0.000000377 0.000003239 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001643 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 0.000000009 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 24 25 26 27 123 DE= -3.73D-11 DEPred=-3.52D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00053 0.00236 0.00340 0.00370 0.00488 Eigenvalues --- 0.00572 0.00983 0.01209 0.01449 0.01492 Eigenvalues --- 0.01800 0.01851 0.02003 0.02054 0.02065 Eigenvalues --- 0.02130 0.02153 0.02158 0.02171 0.02177 Eigenvalues --- 0.02190 0.02203 0.02208 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02283 0.02387 0.02479 Eigenvalues --- 0.02505 0.02857 0.02998 0.03935 0.04601 Eigenvalues --- 0.04795 0.04927 0.05207 0.05551 0.05604 Eigenvalues --- 0.05669 0.05933 0.06003 0.06424 0.06880 Eigenvalues --- 0.06955 0.08107 0.09203 0.09283 0.12351 Eigenvalues --- 0.13324 0.13995 0.14916 0.15787 0.15925 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16214 0.16378 0.17349 Eigenvalues --- 0.17830 0.18551 0.19750 0.20684 0.21864 Eigenvalues --- 0.22513 0.22839 0.23127 0.23710 0.23927 Eigenvalues --- 0.24050 0.24285 0.24828 0.24974 0.25067 Eigenvalues --- 0.25138 0.25938 0.26064 0.26507 0.27192 Eigenvalues --- 0.27774 0.28557 0.29013 0.30064 0.30847 Eigenvalues --- 0.31769 0.32893 0.33420 0.34441 0.34450 Eigenvalues --- 0.34514 0.34545 0.34750 0.34846 0.35134 Eigenvalues --- 0.35381 0.35403 0.35480 0.35486 0.35528 Eigenvalues --- 0.35597 0.35735 0.35900 0.35947 0.36258 Eigenvalues --- 0.37719 0.41315 0.42060 0.42159 0.42488 Eigenvalues --- 0.42825 0.43308 0.44288 0.45443 0.45751 Eigenvalues --- 0.46383 0.46700 0.47461 0.47546 0.47808 Eigenvalues --- 0.47904 0.48810 0.50058 0.50584 0.52161 Eigenvalues --- 0.52741 0.54303 0.55425 0.56424 0.60643 Eigenvalues --- 0.61465 0.64788 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-6.02514034D-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: 0.89803 0.10197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000125 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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-0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.911096D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712710 2.562050 2 9 0 -3.569345 -1.145728 1.730531 3 9 0 -7.009916 -1.112720 -1.440181 4 8 0 -0.873818 0.292706 -1.257326 5 7 0 -2.132567 2.040584 0.733043 6 7 0 1.550755 -1.017042 0.228915 7 7 0 -1.825381 2.744019 -0.379280 8 7 0 -3.487104 3.761013 0.754753 9 7 0 8.663341 0.924510 -1.671496 10 6 0 -1.561683 -0.208899 -0.138294 11 6 0 -0.886402 -1.561301 0.255628 12 6 0 -1.439525 0.801497 1.027122 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805041 -2.512125 -0.941765 15 6 0 0.478819 -1.382247 0.865492 16 6 0 -3.969024 -0.908912 0.460806 17 6 0 -3.519362 -0.240490 -1.770141 18 6 0 2.652609 -0.967569 1.054371 19 6 0 -5.304027 -1.136686 0.169127 20 6 0 -4.850818 -0.454910 -2.114222 21 6 0 -3.124140 2.658661 1.393096 22 6 0 2.404560 -1.314491 2.360297 23 6 0 -5.722120 -0.899993 -1.132127 24 6 0 3.949588 -0.565400 0.490615 25 6 0 -2.667994 3.763309 -0.322832 26 6 0 5.112970 -0.515747 1.274689 27 6 0 4.036600 -0.219819 -0.866618 28 6 0 6.325367 -0.133843 0.724845 29 6 0 5.244037 0.163682 -1.428417 30 6 0 6.398424 0.209040 -0.633949 31 6 0 7.646713 0.603364 -1.205787 32 1 0 -1.526322 -2.011772 1.020284 33 1 0 -0.381750 1.026958 1.184781 34 1 0 -1.860925 0.400200 1.948573 35 1 0 -0.152374 -2.098483 -1.711929 36 1 0 -1.796667 -2.676613 -1.370959 37 1 0 -0.403198 -3.478127 -0.625137 38 1 0 -1.073609 1.247788 -1.313398 39 1 0 -2.815781 0.099201 -2.521701 40 1 0 -5.988853 -1.485979 0.932578 41 1 0 -5.210552 -0.283208 -3.122442 42 1 0 -3.537383 2.281063 2.318041 43 1 0 3.087668 -1.359721 3.196362 44 1 0 -2.682504 4.530218 -1.085248 45 1 0 5.078424 -0.778092 2.326783 46 1 0 3.139446 -0.256425 -1.473975 47 1 0 7.217683 -0.099585 1.340659 48 1 0 5.299244 0.428790 -2.478942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610008 4.273436 6.297647 0.000000 5 N 5.074685 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337307 8.722392 3.130959 4.813531 7 N 5.929254 4.756348 6.548233 2.772251 1.351461 8 N 7.155196 5.003500 6.401657 4.786113 2.189776 9 N 9.352502 12.864615 15.806796 9.567033 11.116612 10 C 3.860805 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671435 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919260 14 C 3.916598 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229543 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980393 4.400899 5.661284 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660826 21 C 5.958083 3.845185 6.111467 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139848 5.872819 23 C 7.497996 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642548 11.141735 5.201623 6.621369 25 C 7.071405 5.396979 6.623927 4.017143 2.090296 26 C 4.702047 8.717067 12.437494 6.550291 7.702338 27 C 4.977346 8.090297 11.097377 4.952528 6.762171 28 C 6.077175 9.997032 13.545306 7.479252 8.732974 29 C 6.294782 9.453530 12.320256 6.121607 7.912582 30 C 6.766916 10.333566 13.497431 7.299390 8.831818 31 C 8.191442 11.725240 14.758613 8.526348 10.072685 32 H 2.767060 2.329899 6.077169 3.305130 4.107508 33 H 3.269210 3.896046 7.443200 2.597140 2.072888 34 H 3.415760 2.314333 6.347022 3.356146 2.059651 35 H 4.385586 4.943073 6.933359 2.538687 5.199127 36 H 4.784631 3.886546 5.443209 3.111498 5.176060 37 H 3.822177 4.584075 7.064571 3.852314 5.940668 38 H 5.207302 4.606856 6.389665 0.977365 2.436768 39 H 6.469595 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865784 3.476936 6.140071 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185404 6.699318 44 H 8.004488 6.397770 7.120057 4.610581 3.131596 45 H 4.432603 8.676093 12.666095 7.030052 7.904640 46 H 4.910276 7.487830 10.185476 4.056447 6.159651 47 H 6.775010 10.844648 14.532174 8.507396 9.611279 48 H 7.118727 9.942367 12.448723 6.294248 8.255092 6 7 8 9 10 6 N 0.000000 7 N 5.090558 0.000000 8 N 6.963214 2.254247 0.000000 9 N 7.613808 10.723513 12.710852 0.000000 10 C 3.236543 2.974447 4.501665 10.401271 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589707 2.429041 3.609086 10.457800 1.547261 13 C 4.676625 3.424646 4.417044 11.843404 1.535092 14 C 3.025813 5.383728 7.030213 10.099170 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525707 4.317969 4.703919 12.941592 2.577641 17 C 5.505030 3.702886 4.731612 12.238677 2.548810 18 C 1.377645 5.990295 7.755343 6.865801 4.445029 19 C 6.856088 5.240382 5.256579 14.238111 3.867873 20 C 6.840060 4.732488 5.278706 13.591590 3.844895 21 C 6.059765 2.198949 1.324540 12.302184 3.606844 22 C 2.315221 6.470640 7.940417 7.774370 4.816262 23 C 7.400058 5.387966 5.502780 14.510728 4.332961 24 C 2.454968 6.712618 8.607672 5.395741 5.558483 25 C 6.399534 1.323683 1.353564 11.759118 4.127519 26 C 3.746239 7.842346 9.618850 4.833165 6.829470 27 C 2.831109 6.586703 8.664987 4.833638 5.645472 28 C 4.880871 8.714119 10.557244 3.511223 7.934494 29 C 4.216774 7.598388 9.692258 3.511351 6.936934 30 C 5.074219 8.609410 10.595691 2.591960 7.986466 31 C 6.468754 9.746081 11.737818 1.163423 9.305583 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970891 2.734713 4.159713 9.485910 2.161044 34 H 4.074968 3.303581 3.919787 11.141812 2.194439 35 H 2.799471 5.293839 7.179042 9.319708 2.834256 36 H 4.064359 5.510672 6.987078 11.066625 2.768446 37 H 3.256421 6.387343 7.988725 10.133125 3.502421 38 H 3.794136 1.917406 4.051976 9.748894 1.934172 39 H 5.280012 3.544845 4.959304 11.540114 2.710778 40 H 7.586880 6.078516 5.815608 15.075758 4.730490 41 H 7.581911 5.305509 5.861624 14.001740 4.714329 42 H 6.413353 3.228129 2.153288 12.907917 4.017074 43 H 3.359356 7.332390 8.683951 7.746089 5.836162 44 H 7.100676 2.103225 2.150503 11.919439 4.961067 45 H 4.111277 8.209176 9.820542 5.633535 7.105745 46 H 2.449961 5.903434 8.063387 5.652172 4.887424 47 H 5.847372 9.634379 11.394734 3.494536 8.903736 48 H 4.845006 7.780048 9.937828 3.494976 7.277197 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129178 5.439542 22 C 3.914202 4.586039 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943060 5.585588 7.055358 5.333662 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174474 6.688170 8.337495 6.627295 4.732190 27 C 5.224458 5.883646 7.089656 5.357407 4.124228 28 C 7.366641 7.826863 9.445986 7.699126 5.980002 29 C 6.587401 7.148880 8.359980 6.632354 5.509920 30 C 7.549446 8.033904 9.461554 7.706452 6.310487 31 C 8.923875 9.358679 10.762286 9.011555 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606964 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465524 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831390 8.593203 6.950212 4.863820 46 H 4.571835 5.323689 6.261008 4.574976 3.717462 47 H 8.306027 8.709621 10.421889 8.682966 6.876285 48 H 7.049862 7.605420 8.620319 6.947963 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828990 4.544741 4.997701 22 C 6.662968 7.301154 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810365 1.470278 9.276806 9.178482 25 C 4.912883 4.341651 7.251670 5.585754 5.076137 26 C 9.126861 9.157724 2.511187 10.493887 10.524518 27 C 8.144135 7.609819 2.482894 9.442496 8.977638 28 C 10.326904 10.156526 3.780587 11.685775 11.535618 29 C 9.465734 8.779368 3.762907 10.747314 10.137015 30 C 10.484860 9.992772 4.273870 11.806916 11.365627 31 C 11.831731 11.212128 5.702388 13.139248 12.575113 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492504 3.633521 5.471903 5.749080 34 H 2.893321 4.121860 4.800247 4.169340 5.116344 35 H 4.550019 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803310 7.103976 4.406798 5.371742 43 H 7.581781 8.340964 2.220628 8.923814 9.593776 44 H 5.799100 4.891734 7.954059 6.368645 5.532799 45 H 9.238794 9.539169 2.745818 10.610343 10.881949 46 H 7.395909 6.665410 2.671193 8.646785 8.018331 47 H 11.250403 11.179493 4.655670 12.619084 12.558310 48 H 9.814905 8.872325 4.630205 11.040487 10.194984 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826025 2.538496 9.812604 0.000000 25 C 2.091106 7.662509 5.632853 7.949328 0.000000 26 C 8.828412 3.025230 11.105835 1.403814 9.022516 27 C 8.041651 3.778206 9.785998 1.403238 7.817455 28 C 9.876124 4.409235 12.213815 2.425990 9.857280 29 C 9.176723 4.960038 11.021606 2.426899 8.762413 30 C 10.039361 5.218965 12.181367 2.803782 9.743180 31 C 11.268971 6.623842 13.453297 4.232318 10.823958 32 H 4.950248 4.211136 4.844961 5.688421 6.038123 33 H 3.197898 3.824624 6.131945 4.666686 3.871360 34 H 2.646679 4.615631 5.107841 6.067956 4.137770 35 H 6.411161 4.871917 5.726659 4.901799 6.528288 36 H 6.153644 5.781692 4.315391 6.398604 6.582581 37 H 7.009775 4.634398 5.932515 5.354963 7.593358 38 H 3.677003 5.670887 5.123913 5.636898 3.138652 39 H 4.687383 7.285904 3.372849 7.435453 4.275810 40 H 5.059318 8.515702 2.162760 9.990767 6.337127 41 H 5.779082 9.440016 2.145572 9.850989 5.538656 42 H 1.081144 6.945250 5.176471 8.215631 3.150730 43 H 7.614836 1.080596 9.826471 2.948715 8.470999 44 H 3.136871 8.480013 6.223235 8.510776 1.081498 45 H 8.942321 2.727342 11.341546 2.165877 9.362254 46 H 7.479995 4.044898 8.891478 2.147419 7.156099 47 H 10.703455 5.067722 13.198250 3.408812 10.743173 48 H 9.535114 5.902241 11.182578 3.410022 8.901950 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707886 5.028370 6.822347 6.262869 7.067356 34 H 7.065995 6.564337 8.294461 7.870228 8.655796 35 H 6.256898 4.668129 7.194359 5.858244 7.028488 36 H 7.707910 6.349583 8.765016 7.592239 8.719500 37 H 6.543175 5.512412 7.634152 6.767518 7.736752 38 H 6.934118 5.335515 7.797960 6.411019 7.574425 39 H 8.812254 7.056643 9.703348 8.133886 9.406234 40 H 11.149388 10.264014 12.389973 11.596271 12.600465 41 H 11.223365 9.518539 12.161470 10.600371 11.882896 42 H 9.150920 8.588463 10.278321 9.779192 10.570136 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581256 8.231465 10.303962 9.056183 10.066752 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387518 3.251304 0.000000 34 H 10.019304 2.606010 1.778809 0.000000 35 H 8.269335 3.059451 4.267542 4.749930 0.000000 36 H 9.998148 2.496626 4.717015 4.526610 1.776005 37 H 9.044158 2.473664 4.855105 4.877537 1.774104 38 H 8.744762 4.034321 2.601601 3.461029 3.493569 39 H 10.556969 4.320251 4.530259 4.581015 3.546729 40 H 13.959463 4.494256 6.149639 4.650775 6.436852 41 H 13.029537 5.807207 6.601971 6.115736 5.556072 42 H 11.845508 4.914975 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666857 5.398414 5.927475 44 H 11.051128 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863095 7.048829 6.739130 46 H 4.596370 5.574223 4.595092 6.094973 3.779666 47 H 2.676302 8.956378 7.684059 9.112654 8.223844 48 H 2.676193 8.049178 6.786336 8.418534 6.057685 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822595 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929332 6.131449 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420075 7.187050 4.508347 5.357643 4.703171 43 H 6.815523 5.592642 6.667328 8.347180 9.355421 44 H 7.266687 8.339095 3.662641 4.659943 7.155291 45 H 8.033963 6.786177 7.429846 9.305693 11.177188 46 H 5.498466 4.863148 4.476413 6.057139 9.519934 47 H 9.759736 8.564854 8.809366 10.753034 13.285375 48 H 7.824520 7.156706 6.530123 8.121828 11.946796 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485543 7.610392 0.000000 44 H 5.806053 4.167960 9.290772 0.000000 45 H 11.653411 9.142793 2.248904 10.002606 0.000000 46 H 8.511205 8.086920 4.799166 7.547063 4.298550 47 H 13.206589 11.058671 4.699851 11.195257 2.451375 48 H 10.553523 10.223891 6.348142 9.081431 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792911891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2411 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3358 2809. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000431 -0.000003165 -0.000002112 2 9 0.000000287 -0.000002280 -0.000000816 3 9 -0.000000170 0.000001463 -0.000000238 4 8 -0.000000202 0.000001470 0.000000597 5 7 0.000000056 -0.000001022 0.000002907 6 7 0.000000072 -0.000000214 -0.000001356 7 7 -0.000000228 0.000000364 0.000003728 8 7 -0.000000012 -0.000001071 0.000005228 9 7 -0.000000259 0.000002408 0.000000018 10 6 -0.000000002 0.000000079 0.000000081 11 6 0.000000110 -0.000000369 -0.000001671 12 6 0.000000119 -0.000001349 0.000001310 13 6 -0.000000058 0.000000437 -0.000000032 14 6 -0.000000033 0.000001098 -0.000002859 15 6 0.000000178 -0.000001085 -0.000001641 16 6 0.000000132 -0.000000768 -0.000000369 17 6 -0.000000250 0.000001990 0.000000311 18 6 0.000000201 -0.000001211 -0.000001448 19 6 0.000000061 -0.000000434 -0.000000512 20 6 -0.000000275 0.000002367 0.000000250 21 6 0.000000081 -0.000001843 0.000003871 22 6 0.000000392 -0.000002842 -0.000001854 23 6 -0.000000128 0.000001139 -0.000000201 24 6 0.000000085 -0.000000470 -0.000001145 25 6 -0.000000204 0.000000233 0.000005133 26 6 0.000000210 -0.000001409 -0.000001254 27 6 -0.000000110 0.000001227 -0.000000739 28 6 0.000000113 -0.000000664 -0.000000977 29 6 -0.000000197 0.000001976 -0.000000409 30 6 -0.000000074 0.000001038 -0.000000563 31 6 -0.000000268 0.000001746 -0.000000210 32 1 0.000000225 -0.000001342 -0.000002142 33 1 0.000000126 -0.000001499 0.000001430 34 1 0.000000259 -0.000002499 0.000000881 35 1 -0.000000157 0.000002074 -0.000002444 36 1 -0.000000089 0.000001589 -0.000002921 37 1 0.000000051 0.000000726 -0.000004104 38 1 -0.000000243 0.000001552 0.000001801 39 1 -0.000000363 0.000002950 0.000000639 40 1 0.000000190 -0.000001412 -0.000000847 41 1 -0.000000437 0.000003594 0.000000516 42 1 0.000000241 -0.000003024 0.000003445 43 1 0.000000514 -0.000003833 -0.000001998 44 1 -0.000000347 0.000001192 0.000006075 45 1 0.000000367 -0.000002700 -0.000001572 46 1 -0.000000204 0.000001930 -0.000000645 47 1 0.000000194 -0.000001394 -0.000001039 48 1 -0.000000382 0.000003260 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001644 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 0.000000042 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 25 26 27 28 124 Trust test= 0.00D+00 RLast= 2.88D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00068 0.00238 0.00338 0.00366 0.00528 Eigenvalues --- 0.00558 0.00985 0.01206 0.01451 0.01492 Eigenvalues --- 0.01801 0.01851 0.02004 0.02053 0.02065 Eigenvalues --- 0.02130 0.02153 0.02158 0.02172 0.02177 Eigenvalues --- 0.02190 0.02204 0.02208 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02483 Eigenvalues --- 0.02506 0.02868 0.03001 0.03936 0.04503 Eigenvalues --- 0.04797 0.04925 0.05209 0.05548 0.05601 Eigenvalues --- 0.05670 0.05939 0.06023 0.06425 0.06883 Eigenvalues --- 0.06957 0.08106 0.09204 0.09286 0.12364 Eigenvalues --- 0.13351 0.13807 0.14858 0.15792 0.15925 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16017 Eigenvalues --- 0.16063 0.16085 0.16213 0.16372 0.17358 Eigenvalues --- 0.17841 0.18565 0.19618 0.20674 0.21852 Eigenvalues --- 0.22508 0.22839 0.23124 0.23673 0.23923 Eigenvalues --- 0.24036 0.24285 0.24826 0.24974 0.25063 Eigenvalues --- 0.25142 0.25942 0.26065 0.26510 0.27211 Eigenvalues --- 0.27769 0.28556 0.29001 0.30004 0.30822 Eigenvalues --- 0.31770 0.32901 0.33414 0.34432 0.34445 Eigenvalues --- 0.34511 0.34545 0.34739 0.34830 0.35139 Eigenvalues --- 0.35380 0.35403 0.35479 0.35487 0.35526 Eigenvalues --- 0.35597 0.35732 0.35901 0.35948 0.36259 Eigenvalues --- 0.37701 0.41297 0.42085 0.42206 0.42502 Eigenvalues --- 0.42825 0.43358 0.44258 0.45430 0.45760 Eigenvalues --- 0.46383 0.46700 0.47457 0.47544 0.47800 Eigenvalues --- 0.47907 0.48799 0.50051 0.50570 0.52171 Eigenvalues --- 0.52732 0.54296 0.55450 0.56415 0.60650 Eigenvalues --- 0.61449 0.64830 1.26081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.38626690D-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: 0.06215 0.93785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 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1.85444 A18 1.92023 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 -0.00000 0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 0.00000 2.11035 A50 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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-0.00000 -0.72592 D7 1.39646 0.00000 -0.00000 -0.00000 -0.00000 1.39646 D8 3.11405 -0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00000 0.00000 -0.98100 D11 1.10625 0.00000 0.00000 0.00000 0.00000 1.10625 D12 -3.11927 0.00000 0.00000 0.00000 0.00000 -3.11927 D13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 D14 -2.06779 0.00000 0.00000 0.00000 0.00000 -2.06779 D15 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D16 -0.00368 -0.00000 -0.00000 0.00000 0.00000 -0.00368 D17 -3.13845 0.00000 0.00000 -0.00000 0.00000 -3.13845 D18 -3.11554 -0.00000 -0.00000 -0.00000 -0.00000 -3.11554 D19 0.03288 0.00000 0.00000 -0.00000 -0.00000 0.03288 D20 -0.00841 0.00000 -0.00000 0.00000 -0.00000 -0.00841 D21 -3.12062 0.00000 -0.00000 -0.00000 -0.00000 -3.12062 D22 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D23 -3.13730 0.00000 0.00000 0.00000 0.00000 -3.13730 D24 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D25 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D26 0.00680 0.00000 0.00000 -0.00000 0.00000 0.00680 D27 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92507 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 0.00000 0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82389 D35 1.22381 0.00000 0.00000 0.00000 0.00000 1.22381 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89308 D39 1.15736 0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 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D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92645 0.00000 0.00000 0.00000 0.00000 1.92645 D64 -1.24650 0.00000 0.00000 0.00000 0.00000 -1.24650 D65 -2.17326 0.00000 0.00000 0.00000 0.00000 -2.17326 D66 0.93698 0.00000 0.00000 0.00000 0.00000 0.93698 D67 -0.11123 0.00000 0.00000 0.00000 0.00000 -0.11123 D68 2.99901 0.00000 0.00000 0.00000 0.00000 2.99901 D69 -0.00128 0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 -0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12384 0.00000 0.00000 -0.00000 0.00000 -3.12384 D90 0.01803 0.00000 0.00000 -0.00000 0.00000 0.01804 D91 0.01635 0.00000 0.00000 -0.00000 0.00000 0.01635 D92 -3.12496 0.00000 0.00000 -0.00000 0.00000 -3.12496 D93 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 D103 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D104 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D105 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 D112 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.622425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712713 2.562049 2 9 0 -3.569345 -1.145726 1.730532 3 9 0 -7.009917 -1.112719 -1.440178 4 8 0 -0.873818 0.292705 -1.257327 5 7 0 -2.132565 2.040584 0.733041 6 7 0 1.550755 -1.017042 0.228915 7 7 0 -1.825380 2.744018 -0.379282 8 7 0 -3.487102 3.761014 0.754752 9 7 0 8.663340 0.924515 -1.671494 10 6 0 -1.561683 -0.208900 -0.138295 11 6 0 -0.886402 -1.561302 0.255628 12 6 0 -1.439524 0.801497 1.027121 13 6 0 -3.038334 -0.457152 -0.476495 14 6 0 -0.805042 -2.512126 -0.941765 15 6 0 0.478819 -1.382249 0.865492 16 6 0 -3.969024 -0.908912 0.460807 17 6 0 -3.519363 -0.240491 -1.770141 18 6 0 2.652608 -0.967570 1.054370 19 6 0 -5.304027 -1.136685 0.169128 20 6 0 -4.850819 -0.454910 -2.114221 21 6 0 -3.124137 2.658662 1.393095 22 6 0 2.404560 -1.314494 2.360296 23 6 0 -5.722121 -0.899993 -1.132125 24 6 0 3.949588 -0.565400 0.490615 25 6 0 -2.667993 3.763309 -0.322834 26 6 0 5.112969 -0.515748 1.274689 27 6 0 4.036600 -0.219818 -0.866617 28 6 0 6.325366 -0.133843 0.724846 29 6 0 5.244037 0.163685 -1.428416 30 6 0 6.398423 0.209042 -0.633948 31 6 0 7.646712 0.603367 -1.205786 32 1 0 -1.526322 -2.011772 1.020283 33 1 0 -0.381748 1.026957 1.184778 34 1 0 -1.860923 0.400200 1.948572 35 1 0 -0.152374 -2.098484 -1.711929 36 1 0 -1.796668 -2.676614 -1.370960 37 1 0 -0.403199 -3.478128 -0.625138 38 1 0 -1.073609 1.247786 -1.313400 39 1 0 -2.815782 0.099199 -2.521702 40 1 0 -5.988853 -1.485976 0.932580 41 1 0 -5.210553 -0.283209 -3.122441 42 1 0 -3.537380 2.281065 2.318040 43 1 0 3.087668 -1.359724 3.196361 44 1 0 -2.682502 4.530217 -1.085251 45 1 0 5.078424 -0.778095 2.326783 46 1 0 3.139445 -0.256423 -1.473975 47 1 0 7.217682 -0.099585 1.340660 48 1 0 5.299243 0.428794 -2.478940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074686 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337306 8.722393 3.130959 4.813530 7 N 5.929256 4.756347 6.548232 2.772250 1.351461 8 N 7.155197 5.003500 6.401657 4.786114 2.189776 9 N 9.352502 12.864613 15.806797 9.567032 11.116608 10 C 3.860805 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671436 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919260 14 C 3.916598 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307279 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400900 5.661283 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660826 21 C 5.958084 3.845184 6.111467 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139849 5.872819 23 C 7.497995 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642547 11.141736 5.201624 6.621367 25 C 7.071407 5.396978 6.623927 4.017143 2.090296 26 C 4.702047 8.717066 12.437494 6.550292 7.702336 27 C 4.977346 8.090296 11.097377 4.952528 6.762168 28 C 6.077175 9.997031 13.545306 7.479252 8.732972 29 C 6.294782 9.453528 12.320257 6.121606 7.912578 30 C 6.766916 10.333564 13.497431 7.299389 8.831815 31 C 8.191442 11.725239 14.758613 8.526347 10.072681 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269212 3.896046 7.443200 2.597140 2.072888 34 H 3.415761 2.314332 6.347022 3.356146 2.059651 35 H 4.385586 4.943074 6.933360 2.538686 5.199127 36 H 4.784630 3.886548 5.443209 3.111497 5.176060 37 H 3.822176 4.584076 7.064572 3.852314 5.940668 38 H 5.207304 4.606856 6.389665 0.977365 2.436768 39 H 6.469595 4.494351 4.497689 2.325363 3.850858 40 H 6.938578 2.570315 2.609957 5.841488 5.229474 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865784 3.476937 6.140072 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185405 6.699319 44 H 8.004489 6.397770 7.120057 4.610581 3.131596 45 H 4.432603 8.676092 12.666095 7.030052 7.904639 46 H 4.910276 7.487829 10.185477 4.056446 6.159647 47 H 6.775010 10.844646 14.532174 8.507396 9.611277 48 H 7.118727 9.942365 12.448724 6.294247 8.255087 6 7 8 9 10 6 N 0.000000 7 N 5.090557 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613808 10.723510 12.710847 0.000000 10 C 3.236542 2.974447 4.501665 10.401270 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589706 2.429041 3.609086 10.457797 1.547261 13 C 4.676625 3.424646 4.417044 11.843404 1.535092 14 C 3.025813 5.383728 7.030213 10.099172 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317969 4.703919 12.941592 2.577641 17 C 5.505030 3.702885 4.731613 12.238678 2.548810 18 C 1.377645 5.990294 7.755341 6.865801 4.445029 19 C 6.856087 5.240381 5.256579 14.238111 3.867873 20 C 6.840060 4.732488 5.278707 13.591590 3.844895 21 C 6.059764 2.198949 1.324540 12.302179 3.606845 22 C 2.315221 6.470641 7.940417 7.774370 4.816262 23 C 7.400058 5.387966 5.502781 14.510728 4.332961 24 C 2.454968 6.712617 8.607670 5.395741 5.558482 25 C 6.399533 1.323683 1.353564 11.759113 4.127519 26 C 3.746239 7.842345 9.618848 4.833165 6.829470 27 C 2.831109 6.586701 8.664984 4.833638 5.645471 28 C 4.880871 8.714118 10.557241 3.511223 7.934494 29 C 4.216774 7.598385 9.692253 3.511351 6.936933 30 C 5.074219 8.609407 10.595687 2.591960 7.986465 31 C 6.468754 9.746077 11.737813 1.163423 9.305582 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970889 2.734713 4.159713 9.485906 2.161044 34 H 4.074966 3.303581 3.919787 11.141809 2.194439 35 H 2.799471 5.293839 7.179042 9.319709 2.834256 36 H 4.064359 5.510671 6.987078 11.066626 2.768446 37 H 3.256422 6.387343 7.988725 10.133127 3.502421 38 H 3.794136 1.917406 4.051976 9.748893 1.934172 39 H 5.280013 3.544845 4.959305 11.540115 2.710778 40 H 7.586879 6.078515 5.815608 15.075757 4.730490 41 H 7.581912 5.305509 5.861625 14.001742 4.714329 42 H 6.413352 3.228129 2.153288 12.907912 4.017075 43 H 3.359356 7.332392 8.683951 7.746089 5.836162 44 H 7.100675 2.103225 2.150503 11.919434 4.961067 45 H 4.111277 8.209176 9.820541 5.633535 7.105745 46 H 2.449961 5.903430 8.063383 5.652172 4.887423 47 H 5.847372 9.634378 11.394731 3.494536 8.903735 48 H 4.845006 7.780044 9.937822 3.494976 7.277196 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915311 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586039 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943060 5.585586 7.055358 5.333663 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174474 6.688168 8.337495 6.627296 4.732190 27 C 5.224458 5.883643 7.089655 5.357408 4.124228 28 C 7.366642 7.826861 9.445985 7.699126 5.980002 29 C 6.587401 7.148877 8.359979 6.632356 5.509920 30 C 7.549446 8.033901 9.461553 7.706453 6.310487 31 C 8.923876 9.358676 10.762285 9.011556 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944148 6.408329 5.626688 43 H 4.947907 5.465524 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831389 8.593203 6.950212 4.863820 46 H 4.571835 5.323686 6.261008 4.574978 3.717462 47 H 8.306027 8.709619 10.421889 8.682967 6.876285 48 H 7.049862 7.605416 8.620318 6.947965 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828988 4.544741 4.997702 22 C 6.662967 7.301154 1.373800 8.015931 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810366 1.470278 9.276805 9.178482 25 C 4.912883 4.341652 7.251669 5.585753 5.076137 26 C 9.126861 9.157724 2.511187 10.493886 10.524518 27 C 8.144134 7.609820 2.482894 9.442496 8.977638 28 C 10.326903 10.156526 3.780587 11.685774 11.535619 29 C 9.465734 8.779368 3.762907 10.747314 10.137016 30 C 10.484859 9.992772 4.273870 11.806916 11.365627 31 C 11.831731 11.212129 5.702388 13.139248 12.575114 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492504 3.633520 5.471903 5.749080 34 H 2.893321 4.121860 4.800246 4.169340 5.116344 35 H 4.550020 3.846056 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103974 4.406799 5.371743 43 H 7.581780 8.340964 2.220628 8.923813 9.593776 44 H 5.799099 4.891734 7.954059 6.368645 5.532799 45 H 9.238793 9.539169 2.745818 10.610342 10.881950 46 H 7.395908 6.665410 2.671193 8.646784 8.018331 47 H 11.250402 11.179493 4.655670 12.619083 12.558311 48 H 9.814905 8.872325 4.630205 11.040487 10.194985 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078413 8.855041 0.000000 24 C 7.826023 2.538496 9.812604 0.000000 25 C 2.091106 7.662510 5.632853 7.949327 0.000000 26 C 8.828410 3.025230 11.105835 1.403814 9.022515 27 C 8.041648 3.778206 9.785998 1.403238 7.817452 28 C 9.876121 4.409235 12.213815 2.425990 9.857278 29 C 9.176719 4.960038 11.021606 2.426899 8.762409 30 C 10.039357 5.218965 12.181368 2.803782 9.743177 31 C 11.268967 6.623842 13.453297 4.232318 10.823954 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824624 6.131945 4.666684 3.871360 34 H 2.646679 4.615630 5.107841 6.067954 4.137770 35 H 6.411161 4.871917 5.726660 4.901800 6.528288 36 H 6.153644 5.781692 4.315392 6.398604 6.582581 37 H 7.009776 4.634398 5.932516 5.354964 7.593358 38 H 3.677003 5.670888 5.123913 5.636898 3.138652 39 H 4.687383 7.285904 3.372849 7.435454 4.275811 40 H 5.059318 8.515701 2.162760 9.990766 6.337127 41 H 5.779083 9.440016 2.145572 9.850989 5.538657 42 H 1.081144 6.945249 5.176472 8.215628 3.150730 43 H 7.614835 1.080596 9.826471 2.948715 8.471000 44 H 3.136871 8.480014 6.223235 8.510775 1.081498 45 H 8.942320 2.727342 11.341546 2.165877 9.362253 46 H 7.479992 4.044898 8.891479 2.147419 7.156096 47 H 10.703453 5.067722 13.198250 3.408812 10.743171 48 H 9.535109 5.902241 11.182578 3.410022 8.901946 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707884 5.028367 6.822344 6.262865 7.067353 34 H 7.065993 6.564335 8.294459 7.870225 8.655793 35 H 6.256899 4.668130 7.194360 5.858245 7.028489 36 H 7.707910 6.349584 8.765017 7.592240 8.719501 37 H 6.543176 5.512414 7.634153 6.767520 7.736754 38 H 6.934119 5.335513 7.797960 6.411017 7.574424 39 H 8.812255 7.056643 9.703349 8.133887 9.406235 40 H 11.149387 10.264013 12.389972 11.596271 12.600464 41 H 11.223366 9.518539 12.161471 10.600372 11.882897 42 H 9.150917 8.588459 10.278318 9.779188 10.570132 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581255 8.231462 10.303961 9.056179 10.066749 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387515 3.251305 0.000000 34 H 10.019300 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496627 4.717015 4.526610 1.776005 37 H 9.044160 2.473664 4.855105 4.877537 1.774104 38 H 8.744761 4.034321 2.601601 3.461029 3.493569 39 H 10.556970 4.320251 4.530259 4.581015 3.546729 40 H 13.959463 4.494256 6.149639 4.650775 6.436854 41 H 13.029538 5.807207 6.601971 6.115736 5.556073 42 H 11.845503 4.914975 3.579816 2.546501 6.846851 43 H 6.634569 5.142897 4.666858 5.398414 5.927475 44 H 11.051124 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863094 7.048827 6.739130 46 H 4.596370 5.574223 4.595088 6.094970 3.779667 47 H 2.676302 8.956378 7.684057 9.112651 8.223845 48 H 2.676193 8.049178 6.786332 8.418531 6.057687 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420076 7.187050 4.508347 5.357644 4.703171 43 H 6.815523 5.592642 6.667329 8.347181 9.355420 44 H 7.266687 8.339095 3.662641 4.659943 7.155290 45 H 8.033963 6.786178 7.429847 9.305694 11.177187 46 H 5.498467 4.863151 4.476411 6.057139 9.519934 47 H 9.759736 8.564855 8.809366 10.753035 13.285374 48 H 7.824521 7.156708 6.530121 8.121829 11.946796 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485543 7.610391 0.000000 44 H 5.806053 4.167960 9.290774 0.000000 45 H 11.653411 9.142790 2.248904 10.002606 0.000000 46 H 8.511206 8.086917 4.799166 7.547059 4.298550 47 H 13.206590 11.058667 4.699851 11.195256 2.451375 48 H 10.553524 10.223886 6.348142 9.081426 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793332209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000442 -0.000003112 -0.000002091 2 9 0.000000283 -0.000002318 -0.000000769 3 9 -0.000000152 0.000001445 -0.000000266 4 8 -0.000000189 0.000001500 0.000000607 5 7 0.000000011 -0.000001008 0.000002935 6 7 0.000000067 -0.000000292 -0.000001389 7 7 -0.000000124 0.000000421 0.000003797 8 7 -0.000000092 -0.000001138 0.000005236 9 7 -0.000000298 0.000002330 0.000000004 10 6 -0.000000022 0.000000079 0.000000087 11 6 0.000000109 -0.000000386 -0.000001682 12 6 0.000000109 -0.000001357 0.000001319 13 6 -0.000000052 0.000000440 -0.000000008 14 6 -0.000000033 0.000001107 -0.000002861 15 6 0.000000170 -0.000001060 -0.000001639 16 6 0.000000101 -0.000000746 -0.000000464 17 6 -0.000000246 0.000002025 0.000000338 18 6 0.000000207 -0.000001215 -0.000001428 19 6 0.000000068 -0.000000475 -0.000000541 20 6 -0.000000279 0.000002385 0.000000255 21 6 0.000000060 -0.000001903 0.000003821 22 6 0.000000376 -0.000002813 -0.000001843 23 6 -0.000000127 0.000001127 -0.000000149 24 6 0.000000086 -0.000000453 -0.000001150 25 6 -0.000000168 0.000000269 0.000005118 26 6 0.000000197 -0.000001360 -0.000001239 27 6 -0.000000126 0.000001199 -0.000000728 28 6 0.000000102 -0.000000661 -0.000000912 29 6 -0.000000248 0.000001923 -0.000000460 30 6 -0.000000135 0.000001002 -0.000000518 31 6 -0.000000095 0.000001837 -0.000000269 32 1 0.000000233 -0.000001346 -0.000002142 33 1 0.000000125 -0.000001493 0.000001440 34 1 0.000000264 -0.000002496 0.000000861 35 1 -0.000000163 0.000002075 -0.000002443 36 1 -0.000000085 0.000001584 -0.000002918 37 1 0.000000058 0.000000726 -0.000004107 38 1 -0.000000236 0.000001544 0.000001806 39 1 -0.000000364 0.000002972 0.000000644 40 1 0.000000197 -0.000001428 -0.000000861 41 1 -0.000000436 0.000003606 0.000000508 42 1 0.000000233 -0.000003028 0.000003413 43 1 0.000000510 -0.000003825 -0.000002001 44 1 -0.000000342 0.000001209 0.000006074 45 1 0.000000364 -0.000002670 -0.000001569 46 1 -0.000000198 0.000001918 -0.000000648 47 1 0.000000203 -0.000001377 -0.000001040 48 1 -0.000000367 0.000003237 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001643 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 0.000000050 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 26 27 28 125 DE= -5.00D-12 DEPred=-1.62D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 3.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00029 0.00224 0.00340 0.00375 0.00484 Eigenvalues --- 0.00618 0.00982 0.01226 0.01448 0.01494 Eigenvalues --- 0.01798 0.01850 0.02003 0.02057 0.02067 Eigenvalues --- 0.02130 0.02153 0.02158 0.02171 0.02177 Eigenvalues --- 0.02190 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02283 0.02391 0.02477 Eigenvalues --- 0.02505 0.02873 0.02992 0.03938 0.04789 Eigenvalues --- 0.04909 0.05204 0.05334 0.05572 0.05658 Eigenvalues --- 0.05681 0.05924 0.06004 0.06425 0.06884 Eigenvalues --- 0.07207 0.08105 0.09203 0.09284 0.12394 Eigenvalues --- 0.13325 0.14406 0.15177 0.15788 0.15928 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16221 0.16396 0.17337 Eigenvalues --- 0.17832 0.18549 0.20322 0.20656 0.21870 Eigenvalues --- 0.22540 0.22854 0.23155 0.23815 0.23974 Eigenvalues --- 0.24100 0.24313 0.24832 0.24975 0.25074 Eigenvalues --- 0.25169 0.25938 0.26076 0.26507 0.27279 Eigenvalues --- 0.27836 0.28557 0.29011 0.30134 0.30945 Eigenvalues --- 0.31772 0.32899 0.33446 0.34440 0.34451 Eigenvalues --- 0.34517 0.34546 0.34758 0.34870 0.35143 Eigenvalues --- 0.35379 0.35404 0.35482 0.35486 0.35529 Eigenvalues --- 0.35597 0.35758 0.35899 0.35949 0.36286 Eigenvalues --- 0.37732 0.41343 0.42090 0.42182 0.42499 Eigenvalues --- 0.42824 0.43318 0.44354 0.45517 0.45752 Eigenvalues --- 0.46383 0.46700 0.47458 0.47545 0.47803 Eigenvalues --- 0.47901 0.48831 0.50067 0.50591 0.52173 Eigenvalues --- 0.52747 0.54304 0.55434 0.56461 0.60708 Eigenvalues --- 0.61496 0.64793 1.26090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.15693729D-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: 0.58923 0.41077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001987 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 0.00000 0.00000 -0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.577942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712677 2.562060 2 9 0 -3.569351 -1.145739 1.730525 3 9 0 -7.009906 -1.112737 -1.440204 4 8 0 -0.873816 0.292721 -1.257314 5 7 0 -2.132585 2.040586 0.733054 6 7 0 1.550759 -1.017035 0.228917 7 7 0 -1.825393 2.744029 -0.379262 8 7 0 -3.487134 3.761006 0.754761 9 7 0 8.663354 0.924464 -1.671516 10 6 0 -1.561684 -0.208891 -0.138287 11 6 0 -0.886398 -1.561291 0.255634 12 6 0 -1.439538 0.801502 1.027133 13 6 0 -3.038333 -0.457150 -0.476496 14 6 0 -0.805034 -2.512113 -0.941760 15 6 0 0.478822 -1.382232 0.865498 16 6 0 -3.969025 -0.908920 0.460799 17 6 0 -3.519356 -0.240485 -1.770143 18 6 0 2.652612 -0.967556 1.054373 19 6 0 -5.304025 -1.136700 0.169112 20 6 0 -4.850809 -0.454911 -2.114232 21 6 0 -3.124168 2.658653 1.393102 22 6 0 2.404563 -1.314462 2.360303 23 6 0 -5.722113 -0.900004 -1.132143 24 6 0 3.949594 -0.565397 0.490612 25 6 0 -2.668014 3.763313 -0.322817 26 6 0 5.112977 -0.515751 1.274684 27 6 0 4.036605 -0.219823 -0.866622 28 6 0 6.325376 -0.133859 0.724836 29 6 0 5.244044 0.163667 -1.428425 30 6 0 6.398432 0.209019 -0.633960 31 6 0 7.646724 0.603328 -1.205803 32 1 0 -1.526316 -2.011765 1.020289 33 1 0 -0.381765 1.026968 1.184798 34 1 0 -1.860940 0.400199 1.948580 35 1 0 -0.152369 -2.098468 -1.711924 36 1 0 -1.796659 -2.676606 -1.370954 37 1 0 -0.403186 -3.478113 -0.625133 38 1 0 -1.073610 1.247802 -1.313382 39 1 0 -2.815773 0.099213 -2.521698 40 1 0 -5.988853 -1.486000 0.932558 41 1 0 -5.210539 -0.283207 -3.122452 42 1 0 -3.537417 2.281048 2.318041 43 1 0 3.087670 -1.359684 3.196369 44 1 0 -2.682522 4.530225 -1.085229 45 1 0 5.078432 -0.778093 2.326778 46 1 0 3.139449 -0.256424 -1.473977 47 1 0 7.217694 -0.099605 1.340647 48 1 0 5.299251 0.428770 -2.478951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753466 4.678892 0.000000 4 O 4.609998 4.273436 6.297647 0.000000 5 N 5.074673 3.634819 6.201190 2.932762 0.000000 6 N 2.562362 5.337314 8.722392 3.130960 4.813546 7 N 5.929239 4.756351 6.548237 2.772252 1.351461 8 N 7.155185 5.003501 6.401653 4.786112 2.189776 9 N 9.352502 12.864630 15.806795 9.567041 11.116653 10 C 3.860799 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671424 2.970288 6.386005 2.407820 1.449870 13 C 5.017448 2.372146 4.139073 2.420148 2.919259 14 C 3.916604 4.080384 6.380215 2.823367 5.029360 15 C 1.749877 4.146312 7.840277 3.023479 4.307281 16 C 5.229546 1.352045 3.591979 3.738472 3.485143 17 C 6.259287 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261131 9.980393 4.400896 5.661296 19 C 6.536955 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660824 21 C 5.958073 3.845184 6.111462 4.205522 1.341979 22 C 1.711924 6.009387 10.154643 5.139840 5.872818 23 C 7.497999 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642559 11.141736 5.201624 6.621391 25 C 7.071391 5.396981 6.623929 4.017143 2.090296 26 C 4.702047 8.717081 12.437496 6.550293 7.702362 27 C 4.977346 8.090307 11.097374 4.952533 6.762197 28 C 6.077175 9.997047 13.545308 7.479255 8.733005 29 C 6.294782 9.453541 12.320253 6.121613 7.912614 30 C 6.766916 10.333579 13.497430 7.299396 8.831852 31 C 8.191442 11.725255 14.758612 8.526355 10.072723 32 H 2.767062 2.329898 6.077173 3.305130 4.107506 33 H 3.269194 3.896047 7.443200 2.597141 2.072888 34 H 3.415753 2.314334 6.347022 3.356146 2.059650 35 H 4.385591 4.943067 6.933349 2.538689 5.199128 36 H 4.784636 3.886536 5.443201 3.111504 5.176060 37 H 3.822187 4.584070 7.064567 3.852316 5.940668 38 H 5.207289 4.606858 6.389667 0.977364 2.436768 39 H 6.469591 4.494351 4.497689 2.325362 3.850856 40 H 6.938585 2.570315 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453324 42 H 5.865778 3.476933 6.140062 4.881739 2.131562 43 H 2.446002 6.819853 11.113948 6.185394 6.699314 44 H 8.004472 6.397773 7.120062 4.610582 3.131596 45 H 4.432603 8.676107 12.666099 7.030051 7.904661 46 H 4.910276 7.487838 10.185472 4.056452 6.159674 47 H 6.775010 10.844664 14.532177 8.507400 9.611310 48 H 7.118727 9.942377 12.448718 6.294256 8.255126 6 7 8 9 10 6 N 0.000000 7 N 5.090569 0.000000 8 N 6.963229 2.254248 0.000000 9 N 7.613808 10.723552 12.710907 0.000000 10 C 3.236548 2.974449 4.501663 10.401283 0.000000 11 C 2.497331 4.452031 5.944728 10.054385 1.562105 12 C 3.589722 2.429041 3.609085 10.457832 1.547261 13 C 4.676628 3.424649 4.417041 11.843412 1.535092 14 C 3.025806 5.383732 7.030211 10.099157 2.554001 15 C 1.299097 4.887214 6.495688 8.873773 2.558902 16 C 5.525711 4.317973 4.703918 12.941602 2.577641 17 C 5.505029 3.702888 4.731607 12.238679 2.548809 18 C 1.377645 5.990301 7.755356 6.865801 4.445032 19 C 6.856090 5.240386 5.256577 14.238118 3.867873 20 C 6.840059 4.732491 5.278701 13.591588 3.844895 21 C 6.059782 2.198949 1.324540 12.302234 3.606843 22 C 2.315221 6.470633 7.940417 7.774370 4.816259 23 C 7.400058 5.387971 5.502777 14.510729 4.332961 24 C 2.454968 6.712634 8.607697 5.395741 5.558489 25 C 6.399546 1.323683 1.353564 11.759165 4.127520 26 C 3.746239 7.842364 9.618881 4.833166 6.829477 27 C 2.831110 6.586726 8.665017 4.833638 5.645479 28 C 4.880871 8.714144 10.557283 3.511224 7.934503 29 C 4.216775 7.598418 9.692296 3.511351 6.936944 30 C 5.074219 8.609440 10.595734 2.591960 7.986476 31 C 6.468754 9.746116 11.737867 1.163423 9.305594 32 H 3.329287 4.966464 6.102474 10.940596 2.143340 33 H 2.970910 2.734711 4.159713 9.485948 2.161044 34 H 4.074983 3.303581 3.919787 11.141845 2.194438 35 H 2.799465 5.293843 7.179041 9.319695 2.834255 36 H 4.064354 5.510677 6.987075 11.066612 2.768447 37 H 3.256410 6.387345 7.988723 10.133101 3.502421 38 H 3.794139 1.917408 4.051976 9.748911 1.934172 39 H 5.280010 3.544846 4.959298 11.540113 2.710778 40 H 7.586883 6.078520 5.815607 15.075765 4.730490 41 H 7.581908 5.305512 5.861618 14.001735 4.714329 42 H 6.413371 3.228129 2.153288 12.907970 4.017071 43 H 3.359356 7.332379 8.683948 7.746088 5.836159 44 H 7.100686 2.103225 2.150503 11.919486 4.961068 45 H 4.111276 8.209190 9.820569 5.633536 7.105750 46 H 2.449962 5.903455 8.063412 5.652171 4.887431 47 H 5.847372 9.634405 11.394776 3.494536 8.903745 48 H 4.845006 7.780081 9.937869 3.494976 7.277207 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070337 0.000000 15 C 1.505929 2.911173 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814216 4.491230 17 C 3.575020 3.638150 1.397087 3.635115 4.922968 18 C 3.676289 4.458251 5.915313 4.280831 2.221035 19 C 4.438828 4.407617 2.451930 4.833914 5.829799 20 C 4.749410 4.804530 2.442796 4.687757 6.176056 21 C 4.910129 2.533953 3.634692 6.129175 5.439545 22 C 3.914202 4.586039 6.197380 4.758098 2.438752 23 C 5.074186 5.089012 2.797976 5.178109 6.532588 24 C 4.943059 5.585607 7.055362 5.333655 3.585250 25 C 5.644481 3.479057 4.239464 6.575314 6.147463 26 C 6.174473 6.688190 8.337501 6.627287 4.732190 27 C 5.224457 5.883668 7.089659 5.357398 4.124228 28 C 7.366641 7.826888 9.445992 7.699116 5.980002 29 C 6.587401 7.148907 8.359985 6.632344 5.509921 30 C 7.549445 8.033931 9.461560 7.706440 6.310487 31 C 8.923875 9.358709 10.762292 9.011543 7.720852 32 H 1.094130 2.814613 2.635031 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150482 2.578140 34 H 2.768256 1.089811 2.828832 4.236811 3.134424 35 H 2.167635 4.191546 3.542456 1.090975 2.748544 36 H 2.172163 4.239763 2.695885 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718940 38 H 3.223021 2.410622 2.732650 3.787770 3.751619 39 H 3.767405 3.870586 2.131180 3.654902 4.951983 40 H 5.147712 5.092924 3.427759 5.606956 6.468855 41 H 5.634107 5.711050 3.427801 5.397399 7.034232 42 H 5.103429 2.873429 3.944141 6.408324 5.626693 43 H 4.947907 5.465521 7.199473 5.797012 3.498508 44 H 6.490804 4.462113 5.036970 7.289724 6.982591 45 H 6.362565 6.831408 8.593208 6.950204 4.863820 46 H 4.571835 5.323710 6.261010 4.574968 3.717462 47 H 8.306027 8.709647 10.421896 8.682956 6.876285 48 H 7.049861 7.605447 8.620323 6.947952 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648447 6.826398 0.000000 19 C 1.385349 2.783695 8.007520 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782929 4.308978 6.829005 4.544737 4.997695 22 C 6.662972 7.301152 1.373800 8.015937 8.567421 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926123 7.810364 1.470278 9.276811 9.178480 25 C 4.912885 4.341651 7.251678 5.585756 5.076137 26 C 9.126870 9.157724 2.511187 10.493894 10.524518 27 C 8.144140 7.609818 2.482894 9.442499 8.977634 28 C 10.326913 10.156527 3.780587 11.685782 11.535618 29 C 9.465741 8.779367 3.762907 10.747318 10.137012 30 C 10.484868 9.992772 4.273870 11.806922 11.365625 31 C 11.831740 11.212129 5.702388 13.139254 12.575112 32 H 2.737905 3.859553 4.307549 3.970054 4.827138 33 H 4.140081 4.492504 3.633536 5.471903 5.749079 34 H 2.893321 4.121859 4.800262 4.169341 5.116343 35 H 4.550012 3.846049 4.098692 5.568021 4.993843 36 H 3.346522 3.010270 5.347810 4.128527 3.849185 37 H 4.527164 4.637219 4.296689 5.489196 5.580190 38 H 4.022760 2.899190 4.939515 5.077407 4.219932 39 H 3.352852 1.084094 6.620387 3.867731 2.148128 40 H 2.152971 3.867081 8.657860 1.083444 3.411923 41 H 3.843509 2.165794 8.929913 3.401703 1.084157 42 H 3.716387 4.803301 7.103995 4.406790 5.371732 43 H 7.581786 8.340961 2.220628 8.923820 9.593776 44 H 5.799103 4.891735 7.954065 6.368649 5.532802 45 H 9.238803 9.539169 2.745818 10.610351 10.881950 46 H 7.395912 6.665407 2.671193 8.646785 8.018325 47 H 11.250413 11.179494 4.655670 12.619093 12.558311 48 H 9.814911 8.872324 4.630205 11.040489 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078407 8.855044 0.000000 24 C 7.826052 2.538496 9.812605 0.000000 25 C 2.091106 7.662504 5.632855 7.949348 0.000000 26 C 8.828443 3.025230 11.105838 1.403814 9.022539 27 C 8.041681 3.778206 9.785996 1.403238 7.817481 28 C 9.876162 4.409235 12.213818 2.425990 9.857311 29 C 9.176760 4.960038 11.021605 2.426899 8.762447 30 C 10.039402 5.218965 12.181368 2.803782 9.743216 31 C 11.269018 6.623842 13.453298 4.232318 10.824000 32 H 4.950244 4.211137 4.844965 5.688421 6.038123 33 H 3.197899 3.824621 6.131946 4.666710 3.871359 34 H 2.646679 4.615636 5.107841 6.067978 4.137770 35 H 6.411160 4.871919 5.726649 4.901792 6.528289 36 H 6.153639 5.781693 4.315384 6.398597 6.582584 37 H 7.009773 4.634400 5.932512 5.354950 7.593359 38 H 3.677002 5.670877 5.123915 5.636902 3.138652 39 H 4.687377 7.285899 3.372849 7.435450 4.275808 40 H 5.059315 8.515709 2.162760 9.990773 6.337130 41 H 5.779075 9.440014 2.145572 9.850984 5.538656 42 H 1.081144 6.945258 5.176462 8.215660 3.150730 43 H 7.614836 1.080596 9.826474 2.948715 8.470989 44 H 3.136871 8.480005 6.223239 8.510793 1.081498 45 H 8.942350 2.727342 11.341551 2.165877 9.362273 46 H 7.480021 4.044899 8.891475 2.147420 7.156122 47 H 10.703496 5.067722 13.198255 3.408812 10.743205 48 H 9.535153 5.902241 11.182575 3.410022 8.901988 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810506 6.141464 8.078546 7.521069 8.394645 33 H 5.707911 5.028399 6.822377 6.262902 7.067389 34 H 7.066019 6.564361 8.294489 7.870255 8.655825 35 H 6.256891 4.668120 7.194350 5.858233 7.028477 36 H 7.707903 6.349575 8.765007 7.592229 8.719490 37 H 6.543160 5.512397 7.634134 6.767499 7.736732 38 H 6.934123 5.335524 7.797968 6.411032 7.574437 39 H 8.812252 7.056639 9.703346 8.133883 9.406232 40 H 11.149397 10.264018 12.389983 11.596276 12.600472 41 H 11.223362 9.518532 12.161466 10.600364 11.882890 42 H 9.150956 8.588495 10.278364 9.779231 10.570180 43 H 2.916670 4.325234 4.253688 5.325341 5.300320 44 H 9.581276 8.231488 10.303991 9.056216 10.066786 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387555 3.251301 0.000000 34 H 10.019335 2.606006 1.778809 0.000000 35 H 8.269323 3.059451 4.267548 4.749931 0.000000 36 H 9.998136 2.496626 4.717017 4.526607 1.776005 37 H 9.044136 2.473665 4.855107 4.877536 1.774104 38 H 8.744778 4.034321 2.601600 3.461029 3.493572 39 H 10.556967 4.320255 4.530258 4.581014 3.546725 40 H 13.959471 4.494258 6.149640 4.650775 6.436843 41 H 13.029531 5.807212 6.601971 6.115736 5.556064 42 H 11.845557 4.914970 3.579818 2.546501 6.846848 43 H 6.634569 5.142898 4.666851 5.398417 5.927477 44 H 11.051170 6.969049 4.766478 5.190001 7.122779 45 H 4.580784 6.844820 5.863115 7.048851 6.739123 46 H 4.596370 5.574222 4.595120 6.094994 3.779657 47 H 2.676302 8.956377 7.684089 9.112682 8.223835 48 H 2.676193 8.049177 6.786371 8.418562 6.057674 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990877 4.822596 0.000000 39 H 3.173008 4.713258 2.411310 0.000000 40 H 4.929321 6.131443 6.056199 4.951083 0.000000 41 H 4.522243 6.289251 4.767694 2.498410 4.300651 42 H 6.420067 7.187045 4.508345 5.357635 4.703164 43 H 6.815525 5.592646 6.667315 8.347174 9.355429 44 H 7.266691 8.339097 3.662642 4.659942 7.155296 45 H 8.033956 6.786164 7.429848 9.305690 11.177199 46 H 5.498460 4.863135 4.476422 6.057134 9.519935 47 H 9.759726 8.564836 8.809375 10.753032 13.285387 48 H 7.824509 7.156686 6.530139 8.121825 11.946799 41 42 43 44 45 41 H 0.000000 42 H 6.242892 0.000000 43 H 10.485541 7.610399 0.000000 44 H 5.806055 4.167960 9.290760 0.000000 45 H 11.653409 9.142827 2.248904 10.002622 0.000000 46 H 8.511198 8.086947 4.799166 7.547084 4.298551 47 H 13.206586 11.058717 4.699851 11.195288 2.451375 48 H 10.553515 10.223931 6.348142 9.081469 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741631 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1787964160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2726 1963. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000412 -0.000003087 -0.000002085 2 9 0.000000296 -0.000002283 -0.000000823 3 9 -0.000000178 0.000001461 -0.000000245 4 8 -0.000000160 0.000001511 0.000000625 5 7 0.000000140 -0.000000938 0.000002896 6 7 0.000000045 -0.000000234 -0.000001318 7 7 -0.000000252 0.000000325 0.000003717 8 7 -0.000000004 -0.000001063 0.000005214 9 7 -0.000000290 0.000002407 0.000000028 10 6 -0.000000039 0.000000004 0.000000084 11 6 0.000000074 -0.000000315 -0.000001730 12 6 0.000000100 -0.000001358 0.000001315 13 6 -0.000000040 0.000000457 -0.000000052 14 6 -0.000000032 0.000001108 -0.000002839 15 6 0.000000242 -0.000001167 -0.000001688 16 6 0.000000155 -0.000000781 -0.000000333 17 6 -0.000000236 0.000002001 0.000000330 18 6 0.000000234 -0.000001127 -0.000001431 19 6 0.000000031 -0.000000446 -0.000000547 20 6 -0.000000293 0.000002370 0.000000253 21 6 0.000000025 -0.000001880 0.000003833 22 6 0.000000425 -0.000002915 -0.000001918 23 6 -0.000000104 0.000001143 -0.000000198 24 6 0.000000076 -0.000000480 -0.000001104 25 6 -0.000000189 0.000000228 0.000005164 26 6 0.000000112 -0.000001400 -0.000001287 27 6 -0.000000075 0.000001211 -0.000000739 28 6 0.000000108 -0.000000652 -0.000000998 29 6 -0.000000221 0.000001924 -0.000000395 30 6 -0.000000067 0.000001028 -0.000000547 31 6 -0.000000198 0.000001770 -0.000000239 32 1 0.000000208 -0.000001347 -0.000002129 33 1 0.000000131 -0.000001505 0.000001422 34 1 0.000000245 -0.000002509 0.000000904 35 1 -0.000000158 0.000002080 -0.000002441 36 1 -0.000000100 0.000001587 -0.000002923 37 1 0.000000058 0.000000727 -0.000004105 38 1 -0.000000258 0.000001545 0.000001794 39 1 -0.000000372 0.000002954 0.000000634 40 1 0.000000196 -0.000001417 -0.000000847 41 1 -0.000000429 0.000003600 0.000000525 42 1 0.000000233 -0.000003022 0.000003462 43 1 0.000000500 -0.000003846 -0.000001985 44 1 -0.000000347 0.000001197 0.000006080 45 1 0.000000394 -0.000002668 -0.000001555 46 1 -0.000000223 0.000001920 -0.000000634 47 1 0.000000195 -0.000001375 -0.000001035 48 1 -0.000000372 0.000003257 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001644 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 0.000000028 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 27 28 126 DE= 3.18D-11 DEPred=-1.58D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.86416345D-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: 0.74551 0.25449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001082 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.141390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712698 2.562055 2 9 0 -3.569348 -1.145732 1.730528 3 9 0 -7.009911 -1.112726 -1.440191 4 8 0 -0.873816 0.292712 -1.257320 5 7 0 -2.132573 2.040585 0.733048 6 7 0 1.550757 -1.017039 0.228916 7 7 0 -1.825385 2.744023 -0.379272 8 7 0 -3.487116 3.761010 0.754755 9 7 0 8.663345 0.924492 -1.671506 10 6 0 -1.561683 -0.208896 -0.138291 11 6 0 -0.886400 -1.561297 0.255631 12 6 0 -1.439531 0.801499 1.027127 13 6 0 -3.038333 -0.457150 -0.476495 14 6 0 -0.805039 -2.512121 -0.941762 15 6 0 0.478820 -1.382242 0.865495 16 6 0 -3.969024 -0.908915 0.460803 17 6 0 -3.519359 -0.240487 -1.770142 18 6 0 2.652610 -0.967564 1.054372 19 6 0 -5.304026 -1.136691 0.169120 20 6 0 -4.850813 -0.454910 -2.114226 21 6 0 -3.124151 2.658658 1.393098 22 6 0 2.404562 -1.314481 2.360299 23 6 0 -5.722117 -0.899997 -1.132135 24 6 0 3.949590 -0.565399 0.490614 25 6 0 -2.668002 3.763310 -0.322826 26 6 0 5.112972 -0.515748 1.274687 27 6 0 4.036602 -0.219821 -0.866620 28 6 0 6.325370 -0.133849 0.724841 29 6 0 5.244039 0.163675 -1.428421 30 6 0 6.398426 0.209032 -0.633954 31 6 0 7.646716 0.603350 -1.205795 32 1 0 -1.526320 -2.011769 1.020287 33 1 0 -0.381756 1.026961 1.184789 34 1 0 -1.860932 0.400200 1.948576 35 1 0 -0.152372 -2.098477 -1.711926 36 1 0 -1.796664 -2.676611 -1.370956 37 1 0 -0.403193 -3.478122 -0.625135 38 1 0 -1.073608 1.247794 -1.313391 39 1 0 -2.815777 0.099207 -2.521700 40 1 0 -5.988853 -1.485987 0.932569 41 1 0 -5.210545 -0.283207 -3.122447 42 1 0 -3.537398 2.281057 2.318040 43 1 0 3.087669 -1.359708 3.196365 44 1 0 -2.682510 4.530220 -1.085241 45 1 0 5.078428 -0.778091 2.326781 46 1 0 3.139446 -0.256426 -1.473976 47 1 0 7.217687 -0.099591 1.340653 48 1 0 5.299246 0.428781 -2.478946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610003 4.273436 6.297648 0.000000 5 N 5.074681 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337310 8.722392 3.130958 4.813537 7 N 5.929248 4.756349 6.548235 2.772251 1.351461 8 N 7.155193 5.003500 6.401654 4.786113 2.189776 9 N 9.352502 12.864620 15.806794 9.567034 11.116627 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671431 2.970287 6.386005 2.407819 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919259 14 C 3.916601 4.080387 6.380218 2.823366 5.029360 15 C 1.749877 4.146310 7.840276 3.023481 4.307280 16 C 5.229545 1.352045 3.591979 3.738472 3.485143 17 C 6.259289 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261126 9.980393 4.400897 5.661289 19 C 6.536953 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958080 3.845184 6.111464 4.205522 1.341979 22 C 1.711924 6.009383 10.154641 5.139844 5.872819 23 C 7.497998 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642553 11.141735 5.201622 6.621378 25 C 7.071400 5.396980 6.623927 4.017142 2.090296 26 C 4.702047 8.717073 12.437494 6.550290 7.702347 27 C 4.977346 8.090300 11.097374 4.952529 6.762181 28 C 6.077175 9.997038 13.545306 7.479251 8.732986 29 C 6.294782 9.453534 12.320253 6.121607 7.912594 30 C 6.766916 10.333571 13.497429 7.299390 8.831831 31 C 8.191442 11.725246 14.758611 8.526349 10.072699 32 H 2.767061 2.329898 6.077171 3.305130 4.107507 33 H 3.269203 3.896046 7.443200 2.597141 2.072888 34 H 3.415759 2.314333 6.347021 3.356146 2.059651 35 H 4.385588 4.943070 6.933353 2.538687 5.199127 36 H 4.784633 3.886541 5.443204 3.111501 5.176060 37 H 3.822180 4.584073 7.064569 3.852315 5.940668 38 H 5.207297 4.606857 6.389666 0.977364 2.436767 39 H 6.469593 4.494351 4.497689 2.325363 3.850857 40 H 6.938582 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453325 42 H 5.865783 3.476935 6.140067 4.881740 2.131563 43 H 2.446002 6.819849 11.113946 6.185399 6.699317 44 H 8.004482 6.397771 7.120059 4.610581 3.131596 45 H 4.432604 8.676100 12.666097 7.030050 7.904648 46 H 4.910276 7.487833 10.185473 4.056448 6.159659 47 H 6.775010 10.844655 14.532174 8.507396 9.611290 48 H 7.118727 9.942370 12.448719 6.294249 8.255104 6 7 8 9 10 6 N 0.000000 7 N 5.090561 0.000000 8 N 6.963220 2.254248 0.000000 9 N 7.613807 10.723527 12.710873 0.000000 10 C 3.236545 2.974448 4.501664 10.401275 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589713 2.429041 3.609086 10.457813 1.547261 13 C 4.676626 3.424647 4.417042 11.843406 1.535092 14 C 3.025810 5.383730 7.030212 10.099165 2.554001 15 C 1.299097 4.887215 6.495687 8.873773 2.558902 16 C 5.525708 4.317971 4.703918 12.941595 2.577641 17 C 5.505029 3.702886 4.731609 12.238676 2.548810 18 C 1.377645 5.990297 7.755348 6.865801 4.445030 19 C 6.856088 5.240384 5.256578 14.238113 3.867873 20 C 6.840059 4.732489 5.278703 13.591587 3.844895 21 C 6.059772 2.198949 1.324540 12.302203 3.606844 22 C 2.315221 6.470637 7.940418 7.774370 4.816261 23 C 7.400057 5.387968 5.502778 14.510727 4.332961 24 C 2.454968 6.712623 8.607682 5.395741 5.558485 25 C 6.399538 1.323683 1.353564 11.759135 4.127519 26 C 3.746239 7.842352 9.618862 4.833166 6.829472 27 C 2.831109 6.586711 8.664999 4.833638 5.645474 28 C 4.880871 8.714128 10.557259 3.511224 7.934497 29 C 4.216774 7.598399 9.692272 3.511351 6.936937 30 C 5.074219 8.609420 10.595707 2.591960 7.986469 31 C 6.468754 9.746093 11.737836 1.163423 9.305586 32 H 3.329288 4.966463 6.102475 10.940597 2.143339 33 H 2.970899 2.734712 4.159713 9.485925 2.161044 34 H 4.074975 3.303581 3.919787 11.141826 2.194439 35 H 2.799469 5.293840 7.179041 9.319703 2.834255 36 H 4.064357 5.510674 6.987076 11.066620 2.768446 37 H 3.256417 6.387344 7.988723 10.133115 3.502421 38 H 3.794136 1.917407 4.051976 9.748899 1.934172 39 H 5.280010 3.544845 4.959300 11.540111 2.710778 40 H 7.586881 6.078518 5.815607 15.075760 4.730490 41 H 7.581909 5.305510 5.861620 14.001736 4.714329 42 H 6.413361 3.228129 2.153288 12.907939 4.017073 43 H 3.359356 7.332386 8.683951 7.746089 5.836161 44 H 7.100679 2.103225 2.150503 11.919455 4.961067 45 H 4.111277 8.209180 9.820552 5.633536 7.105747 46 H 2.449961 5.903441 8.063397 5.652172 4.887426 47 H 5.847372 9.634388 11.394750 3.494536 8.903738 48 H 4.845006 7.780060 9.937843 3.494976 7.277200 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814218 4.491229 17 C 3.575020 3.638150 1.397087 3.635115 4.922969 18 C 3.676289 4.458244 5.915311 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833917 5.829798 20 C 4.749409 4.804531 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634694 6.129176 5.439544 22 C 3.914202 4.586040 6.197380 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178111 6.532587 24 C 4.943059 5.585596 7.055359 5.333659 3.585250 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174473 6.688178 8.337497 6.627292 4.732190 27 C 5.224457 5.883655 7.089656 5.357403 4.124228 28 C 7.366641 7.826873 9.445987 7.699122 5.980002 29 C 6.587401 7.148891 8.359981 6.632350 5.509920 30 C 7.549446 8.033914 9.461555 7.706447 6.310486 31 C 8.923875 9.358691 10.762287 9.011550 7.720852 32 H 1.094130 2.814614 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828833 4.236812 3.134422 35 H 2.167635 4.191545 3.542458 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732649 3.787769 3.751621 39 H 3.767404 3.870587 2.131180 3.654901 4.951984 40 H 5.147712 5.092924 3.427759 5.606960 6.468853 41 H 5.634106 5.711051 3.427801 5.397400 7.034233 42 H 5.103430 2.873429 3.944144 6.408326 5.626691 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831397 8.593205 6.950209 4.863820 46 H 4.571835 5.323697 6.261008 4.574973 3.717461 47 H 8.306027 8.709631 10.421891 8.682963 6.876285 48 H 7.049861 7.605430 8.620319 6.947958 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826399 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782930 4.308981 6.828997 4.544739 4.997698 22 C 6.662970 7.301153 1.373800 8.015934 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810364 1.470278 9.276807 9.178480 25 C 4.912884 4.341650 7.251673 5.585755 5.076136 26 C 9.126865 9.157723 2.511187 10.493889 10.524517 27 C 8.144136 7.609817 2.482894 9.442496 8.977635 28 C 10.326907 10.156525 3.780587 11.685777 11.535617 29 C 9.465736 8.779366 3.762907 10.747315 10.137012 30 C 10.484862 9.992770 4.273870 11.806917 11.365624 31 C 11.831734 11.212127 5.702388 13.139249 12.575111 32 H 2.737903 3.859551 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633527 5.471903 5.749080 34 H 2.893321 4.121859 4.800254 4.169340 5.116343 35 H 4.550016 3.846052 4.098694 5.568025 4.993847 36 H 3.346526 3.010269 5.347812 4.128531 3.849186 37 H 4.527166 4.637219 4.296693 5.489198 5.580190 38 H 4.022759 2.899189 4.939515 5.077405 4.219930 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716390 4.803306 7.103985 4.406795 5.371737 43 H 7.581783 8.340963 2.220628 8.923817 9.593776 44 H 5.799101 4.891733 7.954061 6.368646 5.532799 45 H 9.238798 9.539168 2.745818 10.610346 10.881949 46 H 7.395909 6.665407 2.671192 8.646783 8.018327 47 H 11.250407 11.179492 4.655670 12.619087 12.558309 48 H 9.814906 8.872323 4.630205 11.040486 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078410 8.855043 0.000000 24 C 7.826036 2.538496 9.812603 0.000000 25 C 2.091106 7.662507 5.632853 7.949335 0.000000 26 C 8.828425 3.025230 11.105836 1.403814 9.022524 27 C 8.041663 3.778206 9.785996 1.403238 7.817465 28 C 9.876139 4.409235 12.213815 2.425990 9.857291 29 C 9.176738 4.960038 11.021604 2.426899 8.762425 30 C 10.039377 5.218965 12.181366 2.803782 9.743193 31 C 11.268990 6.623843 13.453296 4.232318 10.823973 32 H 4.950246 4.211137 4.844963 5.688421 6.038123 33 H 3.197899 3.824623 6.131945 4.666696 3.871360 34 H 2.646679 4.615634 5.107841 6.067965 4.137770 35 H 6.411160 4.871918 5.726654 4.901797 6.528288 36 H 6.153641 5.781692 4.315387 6.398601 6.582582 37 H 7.009774 4.634398 5.932514 5.354958 7.593358 38 H 3.677002 5.670883 5.123913 5.636898 3.138651 39 H 4.687379 7.285901 3.372849 7.435451 4.275809 40 H 5.059317 8.515705 2.162760 9.990769 6.337128 41 H 5.779078 9.440015 2.145572 9.850986 5.538655 42 H 1.081144 6.945255 5.176467 8.215643 3.150730 43 H 7.614837 1.080596 9.826473 2.948715 8.470995 44 H 3.136871 8.480010 6.223236 8.510782 1.081498 45 H 8.942333 2.727343 11.341548 2.165877 9.362260 46 H 7.480005 4.044898 8.891476 2.147419 7.156108 47 H 10.703472 5.067722 13.198251 3.408812 10.743184 48 H 9.535129 5.902241 11.182575 3.410022 8.901964 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078546 7.521069 8.394646 33 H 5.707896 5.028382 6.822358 6.262882 7.067369 34 H 7.066005 6.564347 8.294473 7.870239 8.655808 35 H 6.256896 4.668125 7.194355 5.858239 7.028484 36 H 7.707907 6.349580 8.765013 7.592235 8.719496 37 H 6.543169 5.512406 7.634145 6.767510 7.736744 38 H 6.934119 5.335517 7.797962 6.411023 7.574428 39 H 8.812252 7.056639 9.703345 8.133883 9.406231 40 H 11.149392 10.264015 12.389977 11.596272 12.600467 41 H 11.223363 9.518534 12.161467 10.600366 11.882891 42 H 9.150935 8.588476 10.278339 9.779208 10.570154 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581263 8.231473 10.303972 9.056195 10.066764 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387533 3.251303 0.000000 34 H 10.019317 2.606008 1.778809 0.000000 35 H 8.269330 3.059451 4.267545 4.749930 0.000000 36 H 9.998143 2.496626 4.717016 4.526608 1.776005 37 H 9.044149 2.473665 4.855106 4.877537 1.774104 38 H 8.744767 4.034321 2.601601 3.461029 3.493570 39 H 10.556966 4.320253 4.530259 4.581015 3.546727 40 H 13.959466 4.494257 6.149639 4.650775 6.436847 41 H 13.029532 5.807210 6.601971 6.115736 5.556067 42 H 11.845528 4.914972 3.579817 2.546501 6.846849 43 H 6.634570 5.142898 4.666855 5.398417 5.927476 44 H 11.051143 6.969049 4.766479 5.190001 7.122777 45 H 4.580784 6.844821 5.863102 7.048838 6.739128 46 H 4.596370 5.574222 4.595104 6.094982 3.779662 47 H 2.676302 8.956378 7.684071 9.112666 8.223841 48 H 2.676193 8.049178 6.786350 8.418546 6.057680 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173005 4.713257 2.411310 0.000000 40 H 4.929326 6.131446 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420071 7.187048 4.508346 5.357639 4.703168 43 H 6.815524 5.592643 6.667322 8.347177 9.355425 44 H 7.266689 8.339096 3.662641 4.659941 7.155293 45 H 8.033961 6.786173 7.429846 9.305691 11.177193 46 H 5.498463 4.863142 4.476415 6.057135 9.519933 47 H 9.759732 8.564847 8.809368 10.753031 13.285380 48 H 7.824515 7.156697 6.530128 8.121825 11.946796 41 42 43 44 45 41 H 0.000000 42 H 6.242897 0.000000 43 H 10.485542 7.610397 0.000000 44 H 5.806052 4.167960 9.290768 0.000000 45 H 11.653410 9.142807 2.248905 10.002611 0.000000 46 H 8.511200 8.086931 4.799166 7.547070 4.298550 47 H 13.206586 11.058690 4.699851 11.195267 2.451375 48 H 10.553517 10.223907 6.348142 9.081445 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791524210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3160 2919. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000003158 -0.000002041 2 9 0.000000264 -0.000002291 -0.000000861 3 9 -0.000000168 0.000001451 -0.000000245 4 8 -0.000000214 0.000001473 0.000000616 5 7 0.000000184 -0.000001048 0.000002750 6 7 0.000000171 -0.000000250 -0.000001303 7 7 -0.000000257 0.000000453 0.000003777 8 7 -0.000000033 -0.000001026 0.000005105 9 7 -0.000000266 0.000002398 0.000000012 10 6 0.000000016 0.000000090 0.000000031 11 6 0.000000102 -0.000000395 -0.000001677 12 6 0.000000108 -0.000001349 0.000001317 13 6 -0.000000031 0.000000457 -0.000000063 14 6 -0.000000042 0.000001087 -0.000002867 15 6 0.000000197 -0.000001044 -0.000001661 16 6 0.000000183 -0.000000785 -0.000000228 17 6 -0.000000287 0.000002013 0.000000271 18 6 0.000000187 -0.000001196 -0.000001537 19 6 0.000000027 -0.000000463 -0.000000519 20 6 -0.000000261 0.000002376 0.000000269 21 6 -0.000000017 -0.000001819 0.000003932 22 6 0.000000416 -0.000002804 -0.000001913 23 6 -0.000000117 0.000001153 -0.000000267 24 6 0.000000075 -0.000000476 -0.000001111 25 6 -0.000000153 0.000000155 0.000005205 26 6 0.000000099 -0.000001399 -0.000001286 27 6 -0.000000116 0.000001195 -0.000000648 28 6 0.000000100 -0.000000682 -0.000000866 29 6 -0.000000289 0.000001953 -0.000000477 30 6 -0.000000114 0.000001012 -0.000000558 31 6 -0.000000134 0.000001787 -0.000000263 32 1 0.000000218 -0.000001350 -0.000002134 33 1 0.000000139 -0.000001495 0.000001439 34 1 0.000000240 -0.000002521 0.000000907 35 1 -0.000000153 0.000002082 -0.000002448 36 1 -0.000000091 0.000001587 -0.000002921 37 1 0.000000054 0.000000729 -0.000004103 38 1 -0.000000241 0.000001555 0.000001814 39 1 -0.000000371 0.000002963 0.000000655 40 1 0.000000186 -0.000001430 -0.000000840 41 1 -0.000000432 0.000003600 0.000000533 42 1 0.000000210 -0.000003060 0.000003491 43 1 0.000000502 -0.000003831 -0.000001991 44 1 -0.000000343 0.000001185 0.000006095 45 1 0.000000383 -0.000002677 -0.000001582 46 1 -0.000000186 0.000001928 -0.000000653 47 1 0.000000223 -0.000001381 -0.000001036 48 1 -0.000000362 0.000003247 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001644 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 0.000000027 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= -5.59D-11 DEPred=-4.14D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.15588190D-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= 5.24893250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003216 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 0.00000 0.00000 -0.92507 D31 1.24619 -0.00000 0.00000 0.00000 0.00000 1.24619 D32 -2.98929 -0.00000 0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00000 -0.00000 -2.99516 D34 -0.82389 -0.00000 0.00000 -0.00000 -0.00000 -0.82389 D35 1.22381 -0.00000 0.00000 -0.00000 -0.00000 1.22381 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89308 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05317 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04684 0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07263 -0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06203 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92644 0.00000 0.00000 0.00000 0.00000 1.92645 D64 -1.24650 -0.00000 0.00000 0.00000 0.00000 -1.24650 D65 -2.17326 0.00000 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-0.00000 3.13228 D84 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 0.00001 0.00001 3.13829 D87 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12383 0.00000 0.00000 0.00005 0.00005 -3.12378 D90 0.01804 0.00000 0.00000 0.00005 0.00005 0.01809 D91 0.01636 0.00000 0.00000 0.00005 0.00005 0.01641 D92 -3.12496 0.00000 0.00000 0.00005 0.00005 -3.12490 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 0.00001 0.00001 0.00153 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D105 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D112 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.688423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712692 2.562063 2 9 0 -3.569348 -1.145724 1.730533 3 9 0 -7.009910 -1.112735 -1.440188 4 8 0 -0.873815 0.292704 -1.257322 5 7 0 -2.132571 2.040588 0.733035 6 7 0 1.550756 -1.017039 0.228923 7 7 0 -1.825379 2.744021 -0.379288 8 7 0 -3.487113 3.761015 0.754729 9 7 0 8.663338 0.924508 -1.671507 10 6 0 -1.561683 -0.208898 -0.138290 11 6 0 -0.886401 -1.561297 0.255640 12 6 0 -1.439530 0.801504 1.027122 13 6 0 -3.038332 -0.457154 -0.476493 14 6 0 -0.805039 -2.512127 -0.941748 15 6 0 0.478820 -1.382240 0.865503 16 6 0 -3.969024 -0.908914 0.460807 17 6 0 -3.519358 -0.240497 -1.770142 18 6 0 2.652610 -0.967565 1.054377 19 6 0 -5.304026 -1.136692 0.169124 20 6 0 -4.850812 -0.454921 -2.114225 21 6 0 -3.124151 2.658666 1.393078 22 6 0 2.404562 -1.314478 2.360306 23 6 0 -5.722116 -0.900004 -1.132131 24 6 0 3.949590 -0.565399 0.490618 25 6 0 -2.667995 3.763309 -0.322850 26 6 0 5.112985 -0.515807 1.274674 27 6 0 4.036586 -0.219761 -0.866602 28 6 0 6.325381 -0.133904 0.724827 29 6 0 5.244021 0.163740 -1.428404 30 6 0 6.398422 0.209039 -0.633953 31 6 0 7.646710 0.603362 -1.205795 32 1 0 -1.526321 -2.011764 1.020297 33 1 0 -0.381755 1.026966 1.184784 34 1 0 -1.860933 0.400210 1.948573 35 1 0 -0.152373 -2.098488 -1.711915 36 1 0 -1.796665 -2.676620 -1.370941 37 1 0 -0.403194 -3.478127 -0.625115 38 1 0 -1.073605 1.247785 -1.313397 39 1 0 -2.815776 0.099193 -2.521701 40 1 0 -5.988853 -1.485984 0.932575 41 1 0 -5.210544 -0.283223 -3.122446 42 1 0 -3.537400 2.281070 2.318022 43 1 0 3.087670 -1.359699 3.196372 44 1 0 -2.682500 4.530215 -1.085269 45 1 0 5.078453 -0.778203 2.326756 46 1 0 3.139421 -0.256322 -1.473945 47 1 0 7.217708 -0.099693 1.340627 48 1 0 5.299217 0.428893 -2.478918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610006 4.273436 6.297648 0.000000 5 N 5.074686 3.634821 6.201192 2.932761 0.000000 6 N 2.562362 5.337309 8.722391 3.130957 4.813535 7 N 5.929252 4.756353 6.548239 2.772250 1.351461 8 N 7.155199 5.003504 6.401656 4.786111 2.189777 9 N 9.352503 12.864616 15.806789 9.567027 11.116614 10 C 3.860805 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089695 6.369804 2.393017 3.841149 12 C 3.671437 2.970288 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916599 4.080386 6.380217 2.823366 5.029360 15 C 1.749877 4.146309 7.840275 3.023481 4.307280 16 C 5.229546 1.352045 3.591979 3.738472 3.485144 17 C 6.259290 3.616167 3.612980 2.747032 3.659565 18 C 2.537943 6.261126 9.980392 4.400898 5.661290 19 C 6.536954 2.333921 2.345315 4.868746 4.524514 20 C 7.405381 4.111147 2.355579 4.136391 4.660825 21 C 5.958088 3.845187 6.111464 4.205521 1.341979 22 C 1.711924 6.009384 10.154642 5.139846 5.872824 23 C 7.497999 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642551 11.141734 5.201621 6.621376 25 C 7.071405 5.396983 6.623932 4.017141 2.090296 26 C 4.702048 8.717082 12.437499 6.550303 7.702377 27 C 4.977345 8.090287 11.097364 4.952506 6.762138 28 C 6.077176 9.997044 13.545309 7.479260 8.733009 29 C 6.294781 9.453521 12.320242 6.121587 7.912553 30 C 6.766916 10.333568 13.497425 7.299385 8.831822 31 C 8.191442 11.725242 14.758606 8.526342 10.072687 32 H 2.767061 2.329897 6.077170 3.305130 4.107508 33 H 3.269208 3.896045 7.443200 2.597142 2.072888 34 H 3.415765 2.314332 6.347020 3.356147 2.059651 35 H 4.385587 4.943069 6.933352 2.538687 5.199127 36 H 4.784631 3.886540 5.443203 3.111502 5.176060 37 H 3.822176 4.584072 7.064568 3.852315 5.940668 38 H 5.207299 4.606857 6.389668 0.977364 2.436766 39 H 6.469595 4.494351 4.497689 2.325363 3.850855 40 H 6.938583 2.570315 2.609957 5.841489 5.229478 41 H 8.361063 5.195079 2.599193 4.755796 5.453325 42 H 5.865791 3.476936 6.140063 4.881738 2.131563 43 H 2.446002 6.819850 11.113946 6.185401 6.699321 44 H 8.004486 6.397775 7.120065 4.610580 3.131595 45 H 4.432605 8.676118 12.666109 7.030074 7.904708 46 H 4.910274 7.487810 10.185455 4.056404 6.159582 47 H 6.775011 10.844666 14.532182 8.507412 9.611331 48 H 7.118726 9.942351 12.448702 6.294216 8.255039 6 7 8 9 10 6 N 0.000000 7 N 5.090558 0.000000 8 N 6.963217 2.254247 0.000000 9 N 7.613806 10.723508 12.710855 0.000000 10 C 3.236543 2.974448 4.501663 10.401269 0.000000 11 C 2.497332 4.452030 5.944728 10.054383 1.562104 12 C 3.589712 2.429041 3.609086 10.457804 1.547261 13 C 4.676625 3.424649 4.417042 11.843400 1.535092 14 C 3.025811 5.383730 7.030211 10.099167 2.554001 15 C 1.299097 4.887214 6.495688 8.873772 2.558902 16 C 5.525707 4.317975 4.703920 12.941590 2.577641 17 C 5.505028 3.702889 4.731607 12.238670 2.548810 18 C 1.377645 5.990296 7.755350 6.865801 4.445030 19 C 6.856087 5.240388 5.256580 14.238108 3.867873 20 C 6.840058 4.732492 5.278702 13.591581 3.844895 21 C 6.059770 2.198949 1.324540 12.302189 3.606843 22 C 2.315221 6.470640 7.940424 7.774370 4.816263 23 C 7.400056 5.387972 5.502779 14.510721 4.332961 24 C 2.454967 6.712619 8.607680 5.395741 5.558483 25 C 6.399534 1.323683 1.353564 11.759114 4.127519 26 C 3.746239 7.842382 9.618899 4.833166 6.829484 27 C 2.831108 6.586661 8.664949 4.833638 5.645455 28 C 4.880870 8.714150 10.557288 3.511224 7.934505 29 C 4.216773 7.598349 9.692222 3.511352 6.936920 30 C 5.074218 8.609407 10.595696 2.591960 7.986465 31 C 6.468753 9.746077 11.737821 1.163423 9.305581 32 H 3.329288 4.966464 6.102476 10.940596 2.143339 33 H 2.970897 2.734712 4.159714 9.485916 2.161044 34 H 4.074975 3.303581 3.919787 11.141820 2.194438 35 H 2.799470 5.293839 7.179039 9.319704 2.834255 36 H 4.064357 5.510675 6.987076 11.066621 2.768447 37 H 3.256418 6.387343 7.988723 10.133120 3.502421 38 H 3.794134 1.917405 4.051973 9.748887 1.934172 39 H 5.280010 3.544846 4.959297 11.540105 2.710778 40 H 7.586880 6.078523 5.815611 15.075755 4.730490 41 H 7.581909 5.305513 5.861618 14.001729 4.714329 42 H 6.413361 3.228129 2.153288 12.907928 4.017072 43 H 3.359356 7.332387 8.683956 7.746090 5.836162 44 H 7.100675 2.103225 2.150503 11.919431 4.961067 45 H 4.111276 8.209240 9.820626 5.633536 7.105770 46 H 2.449960 5.903352 8.063308 5.652172 4.887391 47 H 5.847371 9.634430 11.394803 3.494536 8.903753 48 H 4.845005 7.779982 9.937761 3.494976 7.277173 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488191 0.000000 16 C 3.157572 3.105572 1.395996 3.814217 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458246 5.915312 4.280833 2.221035 19 C 4.438827 4.407617 2.451930 4.833916 5.829797 20 C 4.749409 4.804530 2.442796 4.687758 6.176056 21 C 4.910130 2.533954 3.634693 6.129176 5.439545 22 C 3.914202 4.586044 6.197381 4.758095 2.438752 23 C 5.074185 5.089012 2.797976 5.178111 6.532587 24 C 4.943059 5.585595 7.055358 5.333659 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174472 6.688202 8.337506 6.627280 4.732189 27 C 5.224456 5.883623 7.089641 5.357418 4.124226 28 C 7.366640 7.826891 9.445994 7.699111 5.980001 29 C 6.587399 7.148861 8.359966 6.632363 5.509919 30 C 7.549444 8.033908 9.461551 7.706448 6.310486 31 C 8.923874 9.358683 10.762282 9.011552 7.720851 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768257 1.089811 2.828831 4.236812 3.134423 35 H 2.167635 4.191545 3.542458 1.090975 2.748544 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732651 3.787769 3.751621 39 H 3.767405 3.870586 2.131180 3.654902 4.951985 40 H 5.147711 5.092924 3.427759 5.606958 6.468852 41 H 5.634106 5.711050 3.427801 5.397400 7.034233 42 H 5.103430 2.873430 3.944142 6.408326 5.626693 43 H 4.947907 5.465527 7.199474 5.797009 3.498508 44 H 6.490803 4.462114 5.036970 7.289722 6.982590 45 H 6.362565 6.831444 8.593223 6.950186 4.863820 46 H 4.571834 5.323638 6.260981 4.575003 3.717460 47 H 8.306026 8.709662 10.421904 8.682946 6.876284 48 H 7.049860 7.605384 8.620296 6.947980 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308978 6.828999 4.544740 4.997696 22 C 6.662971 7.301155 1.373800 8.015935 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810363 1.470278 9.276806 9.178479 25 C 4.912887 4.341651 7.251673 5.585759 5.076139 26 C 9.126872 9.157731 2.511187 10.493896 10.524524 27 C 8.144123 7.609803 2.482893 9.442485 8.977623 28 C 10.326913 10.156531 3.780587 11.685782 11.535622 29 C 9.465723 8.779351 3.762906 10.747303 10.136999 30 C 10.484858 9.992766 4.273870 11.806914 11.365620 31 C 11.831730 11.212121 5.702387 13.139245 12.575105 32 H 2.737902 3.859551 4.307549 3.970051 4.827135 33 H 4.140081 4.492505 3.633529 5.471903 5.749080 34 H 2.893320 4.121858 4.800257 4.169339 5.116342 35 H 4.550015 3.846052 4.098693 5.568024 4.993846 36 H 3.346525 3.010270 5.347811 4.128530 3.849186 37 H 4.527165 4.637220 4.296691 5.489197 5.580190 38 H 4.022761 2.899191 4.939515 5.077407 4.219932 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716389 4.803302 7.103989 4.406793 5.371733 43 H 7.581784 8.340964 2.220628 8.923817 9.593777 44 H 5.799105 4.891735 7.954060 6.368652 5.532803 45 H 9.238814 9.539185 2.745818 10.610361 10.881964 46 H 7.395886 6.665382 2.671192 8.646763 8.018305 47 H 11.250418 11.179503 4.655670 12.619097 12.558319 48 H 9.814886 8.872300 4.630204 11.040468 10.194960 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078409 8.855044 0.000000 24 C 7.826035 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632857 7.949331 0.000000 26 C 8.828459 3.025231 11.105842 1.403814 9.022558 27 C 8.041619 3.778205 9.785985 1.403238 7.817411 28 C 9.876166 4.409236 12.213819 2.425990 9.857317 29 C 9.176694 4.960038 11.021592 2.426899 8.762371 30 C 10.039368 5.218966 12.181363 2.803782 9.743179 31 C 11.268978 6.623843 13.453291 4.232318 10.823955 32 H 4.950247 4.211137 4.844962 5.688421 6.038123 33 H 3.197900 3.824627 6.131946 4.666695 3.871360 34 H 2.646680 4.615640 5.107839 6.067966 4.137770 35 H 6.411159 4.871916 5.726653 4.901796 6.528286 36 H 6.153641 5.781690 4.315386 6.398601 6.582583 37 H 7.009774 4.634394 5.932513 5.354957 7.593357 38 H 3.677000 5.670884 5.123915 5.636895 3.138650 39 H 4.687376 7.285903 3.372849 7.435450 4.275807 40 H 5.059318 8.515706 2.162761 9.990768 6.337134 41 H 5.779075 9.440016 2.145572 9.850985 5.538657 42 H 1.081144 6.945263 5.176463 8.215644 3.150730 43 H 7.614843 1.080596 9.826473 2.948716 8.470998 44 H 3.136871 8.480013 6.223242 8.510776 1.081498 45 H 8.942400 2.727344 11.341562 2.165877 9.362328 46 H 7.479927 4.044897 8.891456 2.147419 7.156013 47 H 10.703520 5.067723 13.198260 3.408812 10.743233 48 H 9.535059 5.902241 11.182556 3.410022 8.901877 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141465 8.078545 7.521070 8.394645 33 H 5.707924 5.028345 6.822379 6.262849 7.067363 34 H 7.066029 6.564321 8.294491 7.870214 8.655804 35 H 6.256883 4.668141 7.194345 5.858253 7.028484 36 H 7.707896 6.349593 8.765003 7.592246 8.719497 37 H 6.543147 5.512432 7.634127 6.767533 7.736747 38 H 6.934138 5.335482 7.797975 6.410989 7.574419 39 H 8.812261 7.056624 9.703352 8.133867 9.406227 40 H 11.149398 10.264004 12.389981 11.596261 12.600464 41 H 11.223369 9.518523 12.161471 10.600353 11.882887 42 H 9.150970 8.588437 10.278367 9.779170 10.570148 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581297 8.231416 10.303998 9.056135 10.066747 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387525 3.251302 0.000000 34 H 10.019311 2.606008 1.778809 0.000000 35 H 8.269332 3.059451 4.267545 4.749931 0.000000 36 H 9.998144 2.496626 4.717017 4.526608 1.776005 37 H 9.044153 2.473665 4.855106 4.877537 1.774104 38 H 8.744756 4.034321 2.601601 3.461028 3.493570 39 H 10.556960 4.320253 4.530259 4.581013 3.546727 40 H 13.959462 4.494255 6.149639 4.650774 6.436846 41 H 13.029527 5.807209 6.601971 6.115734 5.556067 42 H 11.845519 4.914973 3.579818 2.546501 6.846848 43 H 6.634571 5.142898 4.666858 5.398422 5.927475 44 H 11.051122 6.969049 4.766479 5.190001 7.122776 45 H 4.580784 6.844819 5.863157 7.048884 6.739106 46 H 4.596370 5.574224 4.595035 6.094933 3.779697 47 H 2.676302 8.956376 7.684107 9.112696 8.223824 48 H 2.676193 8.049179 6.786298 8.418506 6.057704 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990875 4.822595 0.000000 39 H 3.173007 4.713259 2.411311 0.000000 40 H 4.929325 6.131445 6.056199 4.951083 0.000000 41 H 4.522244 6.289251 4.767694 2.498410 4.300651 42 H 6.420070 7.187048 4.508344 5.357634 4.703167 43 H 6.815523 5.592641 6.667323 8.347179 9.355425 44 H 7.266690 8.339095 3.662640 4.659941 7.155299 45 H 8.033940 6.786132 7.429883 9.305708 11.177207 46 H 5.498490 4.863194 4.476349 6.057107 9.519915 47 H 9.759717 8.564818 8.809393 10.753043 13.285389 48 H 7.824535 7.156736 6.530075 8.121800 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242892 0.000000 43 H 10.485543 7.610404 0.000000 44 H 5.806056 4.167960 9.290769 0.000000 45 H 11.653423 9.142875 2.248908 10.002680 0.000000 46 H 8.511180 8.086860 4.799164 7.546970 4.298550 47 H 13.206595 11.058738 4.699853 11.195318 2.451375 48 H 10.553497 10.223844 6.348142 9.081349 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793253853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2312 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000480 -0.000003142 -0.000002162 2 9 0.000000313 -0.000002310 -0.000000676 3 9 -0.000000143 0.000001468 -0.000000251 4 8 -0.000000191 0.000001468 0.000000595 5 7 -0.000000225 -0.000000937 0.000003230 6 7 -0.000000078 -0.000000263 -0.000001394 7 7 -0.000000033 0.000000225 0.000003718 8 7 -0.000000014 -0.000001280 0.000005471 9 7 -0.000000340 0.000002367 0.000000047 10 6 -0.000000026 0.000000043 0.000000145 11 6 0.000000078 -0.000000355 -0.000001676 12 6 0.000000126 -0.000001345 0.000001305 13 6 -0.000000094 0.000000412 0.000000001 14 6 -0.000000019 0.000001112 -0.000002867 15 6 0.000000179 -0.000001080 -0.000001694 16 6 -0.000000042 -0.000000734 -0.000000709 17 6 -0.000000166 0.000002000 0.000000426 18 6 0.000000152 -0.000001222 -0.000001362 19 6 0.000000140 -0.000000425 -0.000000553 20 6 -0.000000338 0.000002363 0.000000241 21 6 0.000000186 -0.000001926 0.000003724 22 6 0.000000393 -0.000002876 -0.000001729 23 6 -0.000000123 0.000001102 -0.000000026 24 6 0.000000128 -0.000000447 -0.000001173 25 6 -0.000000295 0.000000456 0.000004995 26 6 0.000000340 -0.000001366 -0.000001214 27 6 -0.000000108 0.000001230 -0.000000861 28 6 0.000000103 -0.000000630 -0.000001011 29 6 -0.000000173 0.000001927 -0.000000384 30 6 -0.000000109 0.000001017 -0.000000496 31 6 -0.000000162 0.000001796 -0.000000262 32 1 0.000000268 -0.000001343 -0.000002150 33 1 0.000000111 -0.000001500 0.000001430 34 1 0.000000291 -0.000002461 0.000000825 35 1 -0.000000170 0.000002066 -0.000002434 36 1 -0.000000077 0.000001591 -0.000002917 37 1 0.000000050 0.000000727 -0.000004113 38 1 -0.000000236 0.000001561 0.000001771 39 1 -0.000000344 0.000002966 0.000000624 40 1 0.000000214 -0.000001407 -0.000000881 41 1 -0.000000448 0.000003609 0.000000478 42 1 0.000000296 -0.000002959 0.000003306 43 1 0.000000517 -0.000003830 -0.000002008 44 1 -0.000000341 0.000001232 0.000006030 45 1 0.000000354 -0.000002670 -0.000001546 46 1 -0.000000216 0.000001896 -0.000000645 47 1 0.000000166 -0.000001368 -0.000001045 48 1 -0.000000375 0.000003239 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006030 RMS 0.000001644 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 0.000000045 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= 9.09D-12 DEPred=-3.69D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.13906647D-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: 0.29537 0.70463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002339 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 3.30679 -0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 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2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 -0.00000 0.00000 2.09137 A76 2.09838 -0.00000 -0.00000 0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 0.00000 -0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 -0.00000 0.00000 3.14078 D5 -2.80517 0.00000 -0.00000 0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 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-3.14148 D115 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000023 0.000004 NO Predicted change in Energy=-9.746837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712693 2.562057 2 9 0 -3.569348 -1.145731 1.730530 3 9 0 -7.009911 -1.112730 -1.440190 4 8 0 -0.873816 0.292711 -1.257320 5 7 0 -2.132574 2.040586 0.733045 6 7 0 1.550757 -1.017039 0.228918 7 7 0 -1.825384 2.744023 -0.379276 8 7 0 -3.487117 3.761011 0.754749 9 7 0 8.663345 0.924493 -1.671506 10 6 0 -1.561683 -0.208896 -0.138291 11 6 0 -0.886400 -1.561296 0.255633 12 6 0 -1.439531 0.801501 1.027126 13 6 0 -3.038333 -0.457151 -0.476495 14 6 0 -0.805038 -2.512121 -0.941759 15 6 0 0.478820 -1.382240 0.865497 16 6 0 -3.969024 -0.908916 0.460804 17 6 0 -3.519359 -0.240490 -1.770142 18 6 0 2.652610 -0.967563 1.054373 19 6 0 -5.304026 -1.136693 0.169121 20 6 0 -4.850813 -0.454913 -2.114226 21 6 0 -3.124153 2.658659 1.393093 22 6 0 2.404562 -1.314477 2.360301 23 6 0 -5.722116 -0.900000 -1.132134 24 6 0 3.949591 -0.565399 0.490615 25 6 0 -2.668001 3.763310 -0.322832 26 6 0 5.112976 -0.515765 1.274683 27 6 0 4.036598 -0.219805 -0.866615 28 6 0 6.325374 -0.133865 0.724837 29 6 0 5.244035 0.163692 -1.428416 30 6 0 6.398426 0.209032 -0.633954 31 6 0 7.646716 0.603350 -1.205795 32 1 0 -1.526320 -2.011767 1.020289 33 1 0 -0.381757 1.026963 1.184788 34 1 0 -1.860933 0.400203 1.948575 35 1 0 -0.152372 -2.098479 -1.711923 36 1 0 -1.796664 -2.676612 -1.370952 37 1 0 -0.403192 -3.478122 -0.625130 38 1 0 -1.073608 1.247792 -1.313392 39 1 0 -2.815777 0.099204 -2.521700 40 1 0 -5.988853 -1.485988 0.932570 41 1 0 -5.210545 -0.283211 -3.122446 42 1 0 -3.537401 2.281060 2.318035 43 1 0 3.087669 -1.359701 3.196367 44 1 0 -2.682509 4.530219 -1.085248 45 1 0 5.078435 -0.778123 2.326774 46 1 0 3.139440 -0.256397 -1.473968 47 1 0 7.217693 -0.099622 1.340646 48 1 0 5.299239 0.428811 -2.478938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610003 4.273436 6.297648 0.000000 5 N 5.074681 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337310 8.722392 3.130959 4.813537 7 N 5.929247 4.756351 6.548237 2.772251 1.351461 8 N 7.155193 5.003502 6.401655 4.786112 2.189777 9 N 9.352502 12.864620 15.806794 9.567034 11.116627 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671431 2.970288 6.386005 2.407819 1.449870 13 C 5.017449 2.372146 4.139073 2.420148 2.919259 14 C 3.916601 4.080387 6.380218 2.823366 5.029360 15 C 1.749877 4.146310 7.840276 3.023481 4.307280 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259289 3.616167 3.612980 2.747032 3.659565 18 C 2.537943 6.261126 9.980393 4.400898 5.661290 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958081 3.845185 6.111464 4.205522 1.341979 22 C 1.711924 6.009383 10.154641 5.139844 5.872820 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642553 11.141735 5.201623 6.621379 25 C 7.071399 5.396981 6.623929 4.017142 2.090296 26 C 4.702047 8.717076 12.437496 6.550295 7.702357 27 C 4.977346 8.090298 11.097372 4.952524 6.762171 28 C 6.077176 9.997040 13.545307 7.479255 8.732994 29 C 6.294782 9.453531 12.320251 6.121603 7.912585 30 C 6.766916 10.333571 13.497429 7.299390 8.831831 31 C 8.191442 11.725246 14.758611 8.526349 10.072699 32 H 2.767061 2.329898 6.077171 3.305130 4.107508 33 H 3.269203 3.896046 7.443200 2.597141 2.072888 34 H 3.415759 2.314333 6.347021 3.356147 2.059651 35 H 4.385589 4.943069 6.933353 2.538687 5.199127 36 H 4.784633 3.886540 5.443204 3.111501 5.176060 37 H 3.822180 4.584072 7.064569 3.852315 5.940668 38 H 5.207296 4.606857 6.389666 0.977364 2.436767 39 H 6.469593 4.494351 4.497689 2.325363 3.850856 40 H 6.938582 2.570315 2.609957 5.841488 5.229476 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865784 3.476935 6.140065 4.881739 2.131563 43 H 2.446002 6.819849 11.113946 6.185399 6.699317 44 H 8.004481 6.397773 7.120061 4.610581 3.131595 45 H 4.432604 8.676105 12.666100 7.030058 7.904666 46 H 4.910275 7.487827 10.185469 4.056437 6.159640 47 H 6.775010 10.844658 14.532177 8.507402 9.611304 48 H 7.118727 9.942366 12.448716 6.294242 8.255089 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963220 2.254247 0.000000 9 N 7.613807 10.723525 12.710872 0.000000 10 C 3.236545 2.974448 4.501663 10.401275 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589714 2.429041 3.609086 10.457813 1.547261 13 C 4.676626 3.424648 4.417042 11.843406 1.535092 14 C 3.025810 5.383730 7.030211 10.099165 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525708 4.317973 4.703919 12.941595 2.577641 17 C 5.505029 3.702887 4.731608 12.238676 2.548810 18 C 1.377645 5.990297 7.755349 6.865801 4.445030 19 C 6.856088 5.240386 5.256579 14.238113 3.867873 20 C 6.840059 4.732490 5.278702 13.591587 3.844895 21 C 6.059773 2.198949 1.324540 12.302203 3.606843 22 C 2.315221 6.470637 7.940419 7.774370 4.816261 23 C 7.400057 5.387970 5.502778 14.510727 4.332961 24 C 2.454968 6.712624 8.607683 5.395741 5.558485 25 C 6.399538 1.323683 1.353564 11.759133 4.127519 26 C 3.746239 7.842362 9.618875 4.833166 6.829476 27 C 2.831109 6.586700 8.664987 4.833638 5.645470 28 C 4.880871 8.714136 10.557270 3.511224 7.934500 29 C 4.216774 7.598388 9.692262 3.511352 6.936934 30 C 5.074218 8.609419 10.595708 2.591960 7.986469 31 C 6.468754 9.746092 11.737836 1.163423 9.305586 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970899 2.734712 4.159713 9.485925 2.161044 34 H 4.074976 3.303581 3.919787 11.141827 2.194439 35 H 2.799469 5.293840 7.179040 9.319702 2.834255 36 H 4.064357 5.510675 6.987076 11.066620 2.768447 37 H 3.256416 6.387344 7.988723 10.133115 3.502421 38 H 3.794137 1.917406 4.051975 9.748899 1.934172 39 H 5.280011 3.544845 4.959299 11.540111 2.710778 40 H 7.586881 6.078520 5.815608 15.075760 4.730490 41 H 7.581910 5.305511 5.861619 14.001736 4.714329 42 H 6.413362 3.228129 2.153288 12.907940 4.017073 43 H 3.359356 7.332385 8.683951 7.746089 5.836161 44 H 7.100679 2.103225 2.150503 11.919453 4.961067 45 H 4.111276 8.209198 9.820575 5.633536 7.105754 46 H 2.449961 5.903419 8.063374 5.652172 4.887418 47 H 5.847372 9.634402 11.394768 3.494536 8.903744 48 H 4.845006 7.780042 9.937824 3.494976 7.277194 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814218 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458245 5.915312 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833917 5.829798 20 C 4.749409 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634694 6.129176 5.439544 22 C 3.914202 4.586041 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178111 6.532587 24 C 4.943059 5.585597 7.055359 5.333659 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688186 8.337500 6.627288 4.732189 27 C 5.224457 5.883648 7.089653 5.357406 4.124227 28 C 7.366641 7.826880 9.445990 7.699118 5.980001 29 C 6.587400 7.148884 8.359978 6.632353 5.509920 30 C 7.549445 8.033915 9.461555 7.706447 6.310486 31 C 8.923875 9.358691 10.762287 9.011550 7.720852 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828832 4.236812 3.134423 35 H 2.167635 4.191545 3.542458 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787769 3.751621 39 H 3.767404 3.870586 2.131180 3.654902 4.951984 40 H 5.147712 5.092924 3.427759 5.606959 6.468853 41 H 5.634106 5.711050 3.427801 5.397400 7.034233 42 H 5.103430 2.873429 3.944143 6.408326 5.626692 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831411 8.593210 6.950202 4.863820 46 H 4.571835 5.323682 6.261001 4.574981 3.717461 47 H 8.306027 8.709642 10.421896 8.682957 6.876285 48 H 7.049861 7.605420 8.620314 6.947964 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826399 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782930 4.308979 6.828998 4.544739 4.997697 22 C 6.662970 7.301153 1.373800 8.015934 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810364 1.470278 9.276807 9.178481 25 C 4.912885 4.341651 7.251673 5.585756 5.076137 26 C 9.126867 9.157726 2.511187 10.493892 10.524519 27 C 8.144133 7.609814 2.482893 9.442494 8.977633 28 C 10.326909 10.156528 3.780587 11.685779 11.535619 29 C 9.465733 8.779363 3.762906 10.747312 10.137010 30 C 10.484862 9.992770 4.273870 11.806917 11.365624 31 C 11.831734 11.212127 5.702388 13.139249 12.575111 32 H 2.737903 3.859551 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633528 5.471903 5.749080 34 H 2.893320 4.121859 4.800256 4.169340 5.116343 35 H 4.550015 3.846052 4.098694 5.568025 4.993847 36 H 3.346526 3.010270 5.347812 4.128531 3.849186 37 H 4.527166 4.637220 4.296692 5.489198 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716389 4.803303 7.103987 4.406794 5.371735 43 H 7.581783 8.340963 2.220628 8.923816 9.593776 44 H 5.799102 4.891734 7.954061 6.368649 5.532801 45 H 9.238802 9.539173 2.745818 10.610351 10.881954 46 H 7.395904 6.665402 2.671192 8.646779 8.018322 47 H 11.250410 11.179496 4.655670 12.619091 12.558313 48 H 9.814902 8.872318 4.630204 11.040482 10.194976 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078409 8.855043 0.000000 24 C 7.826038 2.538496 9.812603 0.000000 25 C 2.091106 7.662507 5.632855 7.949336 0.000000 26 C 8.828436 3.025230 11.105838 1.403814 9.022536 27 C 8.041653 3.778206 9.785994 1.403238 7.817452 28 C 9.876149 4.409235 12.213817 2.425990 9.857301 29 C 9.176729 4.960038 11.021602 2.426899 8.762413 30 C 10.039378 5.218965 12.181366 2.803782 9.743192 31 C 11.268990 6.623843 13.453296 4.232318 10.823972 32 H 4.950246 4.211137 4.844962 5.688421 6.038123 33 H 3.197899 3.824623 6.131945 4.666697 3.871360 34 H 2.646680 4.615635 5.107840 6.067967 4.137770 35 H 6.411160 4.871918 5.726653 4.901796 6.528287 36 H 6.153641 5.781692 4.315387 6.398601 6.582582 37 H 7.009774 4.634398 5.932513 5.354957 7.593358 38 H 3.677001 5.670883 5.123914 5.636899 3.138651 39 H 4.687378 7.285902 3.372849 7.435451 4.275808 40 H 5.059317 8.515705 2.162761 9.990769 6.337131 41 H 5.779077 9.440015 2.145572 9.850986 5.538656 42 H 1.081144 6.945256 5.176465 8.215645 3.150730 43 H 7.614838 1.080596 9.826473 2.948715 8.470995 44 H 3.136871 8.480010 6.223238 8.510782 1.081498 45 H 8.942353 2.727343 11.341552 2.165877 9.362281 46 H 7.479986 4.044898 8.891471 2.147419 7.156084 47 H 10.703488 5.067722 13.198254 3.408812 10.743201 48 H 9.535113 5.902241 11.182571 3.410022 8.901944 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394645 33 H 5.707905 5.028374 6.822366 6.262875 7.067370 34 H 7.066013 6.564341 8.294479 7.870234 8.655809 35 H 6.256892 4.668129 7.194352 5.858242 7.028483 36 H 7.707903 6.349583 8.765010 7.592238 8.719496 37 H 6.543162 5.512412 7.634138 6.767515 7.736743 38 H 6.934125 5.335509 7.797967 6.411016 7.574428 39 H 8.812255 7.056636 9.703348 8.133880 9.406231 40 H 11.149394 10.264012 12.389979 11.596270 12.600467 41 H 11.223365 9.518532 12.161469 10.600364 11.882892 42 H 9.150947 8.588467 10.278349 9.779200 10.570156 43 H 2.916671 4.325234 4.253689 5.325342 5.300321 44 H 9.581274 8.231459 10.303982 9.056181 10.066762 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387533 3.251302 0.000000 34 H 10.019317 2.606008 1.778809 0.000000 35 H 8.269330 3.059451 4.267545 4.749931 0.000000 36 H 9.998143 2.496626 4.717016 4.526609 1.776005 37 H 9.044148 2.473665 4.855106 4.877537 1.774104 38 H 8.744766 4.034321 2.601601 3.461029 3.493570 39 H 10.556966 4.320253 4.530259 4.581014 3.546727 40 H 13.959466 4.494256 6.149639 4.650774 6.436847 41 H 13.029532 5.807210 6.601971 6.115735 5.556068 42 H 11.845529 4.914972 3.579818 2.546501 6.846849 43 H 6.634570 5.142898 4.666855 5.398417 5.927476 44 H 11.051141 6.969049 4.766479 5.190001 7.122777 45 H 4.580784 6.844820 5.863119 7.048852 6.739121 46 H 4.596370 5.574223 4.595087 6.094970 3.779671 47 H 2.676302 8.956377 7.684083 9.112676 8.223836 48 H 2.676193 8.049178 6.786338 8.418537 6.057686 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173006 4.713258 2.411310 0.000000 40 H 4.929326 6.131446 6.056198 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420070 7.187048 4.508345 5.357636 4.703167 43 H 6.815524 5.592643 6.667322 8.347178 9.355425 44 H 7.266689 8.339096 3.662641 4.659941 7.155296 45 H 8.033954 6.786160 7.429857 9.305696 11.177197 46 H 5.498470 4.863156 4.476399 6.057129 9.519929 47 H 9.759727 8.564837 8.809377 10.753036 13.285383 48 H 7.824520 7.156706 6.530115 8.121820 11.946793 41 42 43 44 45 41 H 0.000000 42 H 6.242895 0.000000 43 H 10.485542 7.610398 0.000000 44 H 5.806054 4.167960 9.290767 0.000000 45 H 11.653414 9.142828 2.248905 10.002631 0.000000 46 H 8.511196 8.086913 4.799165 7.547045 4.298550 47 H 13.206590 11.058706 4.699851 11.195284 2.451375 48 H 10.553513 10.223892 6.348142 9.081422 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791460333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3190 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000453 -0.000003146 -0.000002130 2 9 0.000000297 -0.000002298 -0.000000786 3 9 -0.000000161 0.000001461 -0.000000247 4 8 -0.000000192 0.000001488 0.000000596 5 7 0.000000040 -0.000001024 0.000002924 6 7 0.000000029 -0.000000239 -0.000001369 7 7 -0.000000189 0.000000341 0.000003785 8 7 -0.000000045 -0.000001071 0.000005241 9 7 -0.000000275 0.000002395 0.000000015 10 6 -0.000000008 0.000000077 0.000000113 11 6 0.000000104 -0.000000366 -0.000001667 12 6 0.000000106 -0.000001342 0.000001317 13 6 -0.000000061 0.000000431 -0.000000022 14 6 -0.000000028 0.000001103 -0.000002860 15 6 0.000000151 -0.000001079 -0.000001653 16 6 0.000000102 -0.000000757 -0.000000444 17 6 -0.000000235 0.000002003 0.000000339 18 6 0.000000209 -0.000001221 -0.000001409 19 6 0.000000073 -0.000000446 -0.000000525 20 6 -0.000000286 0.000002374 0.000000246 21 6 0.000000111 -0.000001888 0.000003828 22 6 0.000000386 -0.000002841 -0.000001827 23 6 -0.000000135 0.000001130 -0.000000164 24 6 0.000000099 -0.000000468 -0.000001147 25 6 -0.000000212 0.000000268 0.000005115 26 6 0.000000240 -0.000001384 -0.000001254 27 6 -0.000000109 0.000001223 -0.000000762 28 6 0.000000113 -0.000000652 -0.000000999 29 6 -0.000000177 0.000001964 -0.000000408 30 6 -0.000000080 0.000001027 -0.000000532 31 6 -0.000000256 0.000001755 -0.000000211 32 1 0.000000235 -0.000001343 -0.000002146 33 1 0.000000113 -0.000001501 0.000001431 34 1 0.000000269 -0.000002491 0.000000859 35 1 -0.000000162 0.000002072 -0.000002443 36 1 -0.000000088 0.000001588 -0.000002922 37 1 0.000000052 0.000000725 -0.000004108 38 1 -0.000000236 0.000001546 0.000001800 39 1 -0.000000362 0.000002956 0.000000638 40 1 0.000000194 -0.000001416 -0.000000857 41 1 -0.000000438 0.000003601 0.000000507 42 1 0.000000238 -0.000003019 0.000003433 43 1 0.000000511 -0.000003834 -0.000002003 44 1 -0.000000347 0.000001201 0.000006071 45 1 0.000000365 -0.000002691 -0.000001560 46 1 -0.000000212 0.000001922 -0.000000648 47 1 0.000000182 -0.000001387 -0.000001045 48 1 -0.000000379 0.000003253 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 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 0.000000019 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= 2.41D-11 DEPred=-9.75D-12 R=-2.47D+00 Trust test=-2.47D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-9.77139217D-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: 0.49888 0.50112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002084 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.964082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712718 2.562054 2 9 0 -3.569346 -1.145718 1.730537 3 9 0 -7.009917 -1.112719 -1.440174 4 8 0 -0.873816 0.292695 -1.257330 5 7 0 -2.132559 2.040586 0.733031 6 7 0 1.550753 -1.017044 0.228920 7 7 0 -1.825372 2.744014 -0.379295 8 7 0 -3.487093 3.761018 0.754732 9 7 0 8.663331 0.924536 -1.671493 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561304 0.255634 12 6 0 -1.439521 0.801499 1.027116 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805045 -2.512134 -0.941755 15 6 0 0.478817 -1.382251 0.865497 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519362 -0.240499 -1.770140 18 6 0 2.652607 -0.967574 1.054374 19 6 0 -5.304028 -1.136680 0.169133 20 6 0 -4.850818 -0.454918 -2.114220 21 6 0 -3.124131 2.658669 1.393081 22 6 0 2.404561 -1.314499 2.360300 23 6 0 -5.722121 -0.899994 -1.132122 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667983 3.763307 -0.322853 26 6 0 5.112976 -0.515786 1.274681 27 6 0 4.036587 -0.219776 -0.866604 28 6 0 6.325371 -0.133876 0.724838 29 6 0 5.244021 0.163733 -1.428403 30 6 0 6.398417 0.209053 -0.633946 31 6 0 7.646704 0.603383 -1.205784 32 1 0 -1.526324 -2.011771 1.020291 33 1 0 -0.381745 1.026957 1.184773 34 1 0 -1.860921 0.400207 1.948569 35 1 0 -0.152376 -2.098496 -1.711921 36 1 0 -1.796670 -2.676622 -1.370949 37 1 0 -0.403203 -3.478135 -0.625123 38 1 0 -1.073605 1.247776 -1.313406 39 1 0 -2.815780 0.099187 -2.521703 40 1 0 -5.988854 -1.485967 0.932586 41 1 0 -5.210552 -0.283221 -3.122440 42 1 0 -3.537375 2.281077 2.318027 43 1 0 3.087669 -1.359728 3.196365 44 1 0 -2.682490 4.530211 -1.085274 45 1 0 5.078440 -0.778170 2.326766 46 1 0 3.139425 -0.256352 -1.473953 47 1 0 7.217694 -0.099648 1.340642 48 1 0 5.299220 0.428876 -2.478919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074694 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337305 8.722391 3.130957 4.813524 7 N 5.929262 4.756348 6.548234 2.772250 1.351461 8 N 7.155206 5.003500 6.401658 4.786113 2.189776 9 N 9.352503 12.864607 15.806790 9.567023 11.116588 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146308 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661281 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958093 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139851 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642545 11.141734 5.201620 6.621360 25 C 7.071414 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717071 12.437496 6.550298 7.702350 27 C 4.977345 8.090285 11.097368 4.952509 6.762131 28 C 6.077176 9.997033 13.545307 7.479255 8.732980 29 C 6.294782 9.453518 12.320247 6.121587 7.912541 30 C 6.766916 10.333560 13.497426 7.299382 8.831799 31 C 8.191442 11.725234 14.758608 8.526338 10.072663 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269219 3.896046 7.443201 2.597141 2.072888 34 H 3.415768 2.314332 6.347022 3.356147 2.059651 35 H 4.385583 4.943074 6.933360 2.538685 5.199126 36 H 4.784628 3.886549 5.443209 3.111497 5.176060 37 H 3.822170 4.584077 7.064572 3.852313 5.940668 38 H 5.207309 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325362 3.850859 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865794 3.476937 6.140072 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185407 6.699323 44 H 8.004497 6.397770 7.120059 4.610580 3.131596 45 H 4.432605 8.676104 12.666102 7.030067 7.904675 46 H 4.910274 7.487812 10.185463 4.056413 6.159587 47 H 6.775011 10.844653 14.532177 8.507404 9.611297 48 H 7.118726 9.942350 12.448710 6.294220 8.255033 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963207 2.254247 0.000000 9 N 7.613807 10.723486 12.710821 0.000000 10 C 3.236540 2.974447 4.501664 10.401262 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589701 2.429041 3.609086 10.457784 1.547261 13 C 4.676623 3.424646 4.417044 11.843396 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941585 2.577641 17 C 5.505028 3.702887 4.731613 12.238670 2.548809 18 C 1.377645 5.990291 7.755339 6.865801 4.445028 19 C 6.856086 5.240383 5.256580 14.238105 3.867873 20 C 6.840059 4.732489 5.278707 13.591582 3.844895 21 C 6.059759 2.198949 1.324540 12.302157 3.606844 22 C 2.315221 6.470644 7.940422 7.774370 4.816264 23 C 7.400056 5.387968 5.502781 14.510722 4.332961 24 C 2.454967 6.712608 8.607662 5.395741 5.558479 25 C 6.399526 1.323683 1.353564 11.759086 4.127519 26 C 3.746239 7.842360 9.618866 4.833166 6.829475 27 C 2.831109 6.586659 8.664941 4.833638 5.645455 28 C 4.880870 8.714125 10.557251 3.511224 7.934496 29 C 4.216774 7.598342 9.692208 3.511352 6.936918 30 C 5.074218 8.609389 10.595668 2.591960 7.986459 31 C 6.468754 9.746056 11.737790 1.163423 9.305574 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970883 2.734713 4.159713 9.485891 2.161044 34 H 4.074962 3.303581 3.919787 11.141797 2.194439 35 H 2.799473 5.293837 7.179041 9.319712 2.834255 36 H 4.064360 5.510671 6.987078 11.066629 2.768446 37 H 3.256425 6.387342 7.988724 10.133136 3.502421 38 H 3.794132 1.917406 4.051975 9.748878 1.934172 39 H 5.280011 3.544846 4.959304 11.540106 2.710778 40 H 7.586878 6.078517 5.815609 15.075751 4.730490 41 H 7.581910 5.305510 5.861625 14.001733 4.714329 42 H 6.413347 3.228129 2.153288 12.907893 4.017074 43 H 3.359356 7.332395 8.683957 7.746090 5.836164 44 H 7.100669 2.103225 2.150503 11.919404 4.961067 45 H 4.111276 8.209212 9.820584 5.633536 7.105759 46 H 2.449960 5.903362 8.063314 5.652172 4.887396 47 H 5.847372 9.634399 11.394757 3.494536 8.903742 48 H 4.845005 7.779980 9.937754 3.494976 7.277173 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070340 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585581 7.055355 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575312 6.147463 26 C 6.174473 6.688180 8.337500 6.627289 4.732190 27 C 5.224457 5.883616 7.089643 5.357420 4.124227 28 C 7.366641 7.826867 9.445987 7.699122 5.980002 29 C 6.587400 7.148850 8.359966 6.632367 5.509920 30 C 7.549445 8.033890 9.461547 7.706456 6.310486 31 C 8.923875 9.358663 10.762278 9.011560 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191543 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654899 4.951985 40 H 5.147713 5.092924 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831417 8.593214 6.950198 4.863821 46 H 4.571834 5.323640 6.260986 4.575000 3.717460 47 H 8.306027 8.709635 10.421895 8.682958 6.876285 48 H 7.049860 7.605377 8.620299 6.947982 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828987 4.544741 4.997702 22 C 6.662968 7.301156 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276804 9.178480 25 C 4.912884 4.341652 7.251666 5.585755 5.076138 26 C 9.126865 9.157728 2.511187 10.493890 10.524521 27 C 8.144123 7.609807 2.482893 9.442486 8.977628 28 C 10.326905 10.156528 3.780587 11.685776 11.535620 29 C 9.465722 8.779355 3.762906 10.747304 10.137004 30 C 10.484854 9.992766 4.273870 11.806911 11.365621 31 C 11.831725 11.212121 5.702388 13.139242 12.575107 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633517 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116344 35 H 4.550021 3.846055 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103973 4.406799 5.371742 43 H 7.581782 8.340965 2.220628 8.923814 9.593777 44 H 5.799100 4.891734 7.954055 6.368646 5.532801 45 H 9.238804 9.539179 2.745818 10.610351 10.881958 46 H 7.395890 6.665390 2.671192 8.646769 8.018314 47 H 11.250408 11.179498 4.655670 12.619088 12.558315 48 H 9.814888 8.872306 4.630204 11.040472 10.194968 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826016 2.538496 9.812601 0.000000 25 C 2.091106 7.662514 5.632854 7.949318 0.000000 26 C 8.828426 3.025231 11.105838 1.403814 9.022531 27 C 8.041610 3.778206 9.785988 1.403238 7.817407 28 C 9.876130 4.409236 12.213816 2.425990 9.857287 29 C 9.176679 4.960038 11.021596 2.426899 8.762362 30 C 10.039341 5.218966 12.181362 2.803782 9.743156 31 C 11.268947 6.623843 13.453291 4.232318 10.823929 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666677 3.871360 34 H 2.646680 4.615634 5.107841 6.067950 4.137770 35 H 6.411160 4.871915 5.726660 4.901801 6.528286 36 H 6.153644 5.781690 4.315392 6.398605 6.582581 37 H 7.009776 4.634394 5.932516 5.354968 7.593357 38 H 3.677002 5.670891 5.123913 5.636893 3.138651 39 H 4.687383 7.285905 3.372849 7.435451 4.275811 40 H 5.059319 8.515702 2.162760 9.990764 6.337128 41 H 5.779082 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945254 5.176472 8.215622 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471004 44 H 3.136871 8.480018 6.223236 8.510765 1.081498 45 H 8.942360 2.727344 11.341555 2.165877 9.362295 46 H 7.479931 4.044897 8.891463 2.147419 7.156024 47 H 10.703476 5.067723 13.198255 3.408812 10.743195 48 H 9.535051 5.902241 11.182563 3.410022 8.901874 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707898 5.028334 6.822351 6.262834 7.067340 34 H 7.066004 6.564311 8.294465 7.870201 8.655783 35 H 6.256892 4.668143 7.194354 5.858256 7.028492 36 H 7.707904 6.349594 8.765012 7.592250 8.719504 37 H 6.543165 5.512437 7.634146 6.767541 7.736761 38 H 6.934128 5.335485 7.797964 6.410989 7.574412 39 H 8.812259 7.056630 9.703350 8.133872 9.406228 40 H 11.149391 10.264005 12.389974 11.596261 12.600460 41 H 11.223368 9.518529 12.161471 10.600360 11.882891 42 H 9.150934 8.588425 10.278328 9.779152 10.570118 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581272 8.231414 10.303969 9.056128 10.066726 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387501 3.251305 0.000000 34 H 10.019290 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267541 4.749930 0.000000 36 H 9.998152 2.496627 4.717015 4.526611 1.776005 37 H 9.044168 2.473664 4.855105 4.877538 1.774104 38 H 8.744748 4.034321 2.601602 3.461029 3.493568 39 H 10.556961 4.320250 4.530259 4.581015 3.546728 40 H 13.959458 4.494256 6.149639 4.650775 6.436854 41 H 13.029531 5.807206 6.601972 6.115736 5.556072 42 H 11.845486 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666862 5.398418 5.927473 44 H 11.051097 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863126 7.048854 6.739116 46 H 4.596370 5.574224 4.595035 6.094932 3.779693 47 H 2.676302 8.956377 7.684075 9.112666 8.223835 48 H 2.676193 8.049179 6.786288 8.418497 6.057705 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713255 2.411310 0.000000 40 H 4.929334 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420076 7.187051 4.508346 5.357643 4.703172 43 H 6.815522 5.592639 6.667332 8.347182 9.355421 44 H 7.266686 8.339094 3.662640 4.659943 7.155292 45 H 8.033951 6.786153 7.429870 9.305704 11.177196 46 H 5.498487 4.863190 4.476360 6.057117 9.519920 47 H 9.759728 8.564840 8.809379 10.753039 13.285379 48 H 7.824537 7.156740 6.530078 8.121807 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806054 4.167960 9.290778 0.000000 45 H 11.653419 9.142830 2.248907 10.002648 0.000000 46 H 8.511190 8.086861 4.799165 7.546984 4.298550 47 H 13.206593 11.058691 4.699853 11.195281 2.451375 48 H 10.553507 10.223833 6.348142 9.081349 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796090879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 763. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000460 -0.000003148 -0.000002088 2 9 0.000000304 -0.000002306 -0.000000783 3 9 -0.000000172 0.000001457 -0.000000261 4 8 -0.000000184 0.000001497 0.000000600 5 7 -0.000000058 -0.000001039 0.000002972 6 7 0.000000056 -0.000000248 -0.000001400 7 7 -0.000000130 0.000000359 0.000003741 8 7 -0.000000079 -0.000001124 0.000005235 9 7 -0.000000210 0.000002415 -0.000000015 10 6 -0.000000026 0.000000119 0.000000055 11 6 0.000000133 -0.000000412 -0.000001655 12 6 0.000000121 -0.000001355 0.000001284 13 6 -0.000000054 0.000000416 0.000000073 14 6 -0.000000040 0.000001100 -0.000002852 15 6 0.000000163 -0.000001042 -0.000001636 16 6 0.000000107 -0.000000734 -0.000000488 17 6 -0.000000248 0.000002016 0.000000309 18 6 0.000000211 -0.000001225 -0.000001439 19 6 0.000000086 -0.000000456 -0.000000507 20 6 -0.000000276 0.000002388 0.000000225 21 6 0.000000146 -0.000001853 0.000003817 22 6 0.000000333 -0.000002825 -0.000001830 23 6 -0.000000129 0.000001115 -0.000000145 24 6 0.000000073 -0.000000464 -0.000001177 25 6 -0.000000216 0.000000321 0.000005135 26 6 0.000000278 -0.000001367 -0.000001212 27 6 -0.000000096 0.000001217 -0.000000760 28 6 0.000000142 -0.000000607 -0.000001100 29 6 -0.000000067 0.000001963 -0.000000383 30 6 -0.000000030 0.000001035 -0.000000580 31 6 -0.000000489 0.000001674 -0.000000106 32 1 0.000000227 -0.000001340 -0.000002154 33 1 0.000000128 -0.000001500 0.000001438 34 1 0.000000263 -0.000002501 0.000000877 35 1 -0.000000158 0.000002069 -0.000002450 36 1 -0.000000081 0.000001583 -0.000002923 37 1 0.000000052 0.000000726 -0.000004109 38 1 -0.000000239 0.000001534 0.000001821 39 1 -0.000000380 0.000002966 0.000000637 40 1 0.000000192 -0.000001423 -0.000000858 41 1 -0.000000435 0.000003604 0.000000513 42 1 0.000000237 -0.000003032 0.000003422 43 1 0.000000519 -0.000003832 -0.000001993 44 1 -0.000000336 0.000001187 0.000006083 45 1 0.000000347 -0.000002674 -0.000001562 46 1 -0.000000210 0.000001905 -0.000000655 47 1 0.000000160 -0.000001373 -0.000001030 48 1 -0.000000395 0.000003216 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000029 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= 1.59D-11 DEPred=-6.96D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.28077702D-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: 0.48089 0.51911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 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A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 -0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 -0.00000 0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12096 0.00000 0.00000 -0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 0.00000 -0.00000 0.00000 0.00000 3.11405 D9 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 -0.00000 0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 -0.00000 0.00000 -0.00000 1.10625 D12 -3.11927 -0.00000 -0.00000 0.00000 -0.00000 -3.11927 D13 2.12815 -0.00000 -0.00000 0.00000 -0.00000 2.12815 D14 -2.06779 0.00000 -0.00000 0.00000 -0.00000 -2.06779 D15 -0.01012 -0.00000 -0.00000 0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D17 -3.13845 -0.00000 -0.00000 0.00000 -0.00000 -3.13845 D18 -3.11554 0.00000 0.00000 -0.00000 0.00000 -3.11554 D19 0.03288 -0.00000 0.00000 -0.00000 -0.00000 0.03288 D20 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D21 -3.12062 -0.00000 -0.00000 0.00000 -0.00000 -3.12062 D22 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D23 -3.13730 -0.00000 -0.00000 0.00000 -0.00000 -3.13730 D24 0.00596 -0.00000 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0.00000 0.00000 0.00000 -3.07514 D43 1.12341 0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 -0.00000 0.00000 -0.00000 -0.97663 D45 -0.96854 0.00000 -0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 -0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 0.00000 -0.00000 -3.09966 D49 0.04684 -0.00000 -0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 -0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 -0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 -0.00000 -3.06320 D57 -1.07262 0.00000 -0.00000 0.00000 -0.00000 -1.07263 D58 3.10725 0.00000 -0.00000 0.00000 -0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 -0.00000 1.01948 D60 -3.11784 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0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12380 -0.00000 -0.00001 -0.00000 -0.00001 -3.12381 D90 0.01807 -0.00000 -0.00001 -0.00000 -0.00001 0.01806 D91 0.01639 -0.00000 -0.00001 -0.00000 -0.00001 0.01638 D92 -3.12492 -0.00000 -0.00001 -0.00000 -0.00001 -3.12493 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 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D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-4.018889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712708 2.562055 2 9 0 -3.569346 -1.145724 1.730533 3 9 0 -7.009915 -1.112723 -1.440180 4 8 0 -0.873816 0.292702 -1.257326 5 7 0 -2.132565 2.040586 0.733037 6 7 0 1.550755 -1.017042 0.228918 7 7 0 -1.825377 2.744018 -0.379287 8 7 0 -3.487103 3.761015 0.754739 9 7 0 8.663337 0.924518 -1.671498 10 6 0 -1.561682 -0.208900 -0.138293 11 6 0 -0.886402 -1.561301 0.255633 12 6 0 -1.439525 0.801499 1.027120 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805042 -2.512129 -0.941757 15 6 0 0.478819 -1.382247 0.865497 16 6 0 -3.969024 -0.908912 0.460808 17 6 0 -3.519361 -0.240494 -1.770141 18 6 0 2.652609 -0.967570 1.054374 19 6 0 -5.304027 -1.136686 0.169128 20 6 0 -4.850816 -0.454915 -2.114222 21 6 0 -3.124140 2.658664 1.393086 22 6 0 2.404561 -1.314490 2.360300 23 6 0 -5.722119 -0.899996 -1.132127 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667990 3.763308 -0.322844 26 6 0 5.112976 -0.515775 1.274683 27 6 0 4.036592 -0.219790 -0.866609 28 6 0 6.325372 -0.133869 0.724838 29 6 0 5.244028 0.163713 -1.428409 30 6 0 6.398421 0.209044 -0.633949 31 6 0 7.646709 0.603370 -1.205788 32 1 0 -1.526322 -2.011769 1.020290 33 1 0 -0.381750 1.026959 1.184779 34 1 0 -1.860926 0.400205 1.948571 35 1 0 -0.152374 -2.098489 -1.711922 36 1 0 -1.796667 -2.676618 -1.370951 37 1 0 -0.403199 -3.478130 -0.625127 38 1 0 -1.073606 1.247783 -1.313400 39 1 0 -2.815779 0.099195 -2.521702 40 1 0 -5.988853 -1.485977 0.932580 41 1 0 -5.210550 -0.283216 -3.122442 42 1 0 -3.537386 2.281069 2.318031 43 1 0 3.087669 -1.359718 3.196366 44 1 0 -2.682498 4.530215 -1.085262 45 1 0 5.078437 -0.778146 2.326770 46 1 0 3.139433 -0.256375 -1.473960 47 1 0 7.217693 -0.099633 1.340645 48 1 0 5.299229 0.428844 -2.478928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074688 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337307 8.722392 3.130958 4.813530 7 N 5.929256 4.756350 6.548235 2.772250 1.351461 8 N 7.155200 5.003501 6.401656 4.786112 2.189777 9 N 9.352502 12.864612 15.806792 9.567028 11.116604 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080389 6.380220 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261122 9.980392 4.400899 5.661285 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845185 6.111466 4.205522 1.341979 22 C 1.711924 6.009380 10.154640 5.139848 5.872822 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141734 5.201622 6.621368 25 C 7.071408 5.396980 6.623929 4.017142 2.090296 26 C 4.702048 8.717072 12.437496 6.550296 7.702352 27 C 4.977345 8.090291 11.097371 4.952516 6.762150 28 C 6.077176 9.997036 13.545307 7.479255 8.732985 29 C 6.294782 9.453523 12.320250 6.121595 7.912561 30 C 6.766916 10.333564 13.497427 7.299386 8.831813 31 C 8.191442 11.725238 14.758609 8.526343 10.072678 32 H 2.767060 2.329898 6.077169 3.305130 4.107508 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415764 2.314332 6.347021 3.356147 2.059651 35 H 4.385585 4.943072 6.933357 2.538686 5.199127 36 H 4.784630 3.886545 5.443208 3.111499 5.176060 37 H 3.822174 4.584075 7.064571 3.852314 5.940668 38 H 5.207303 4.606857 6.389666 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850857 40 H 6.938580 2.570315 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476936 6.140068 4.881740 2.131563 43 H 2.446002 6.819846 11.113945 6.185404 6.699320 44 H 8.004490 6.397772 7.120060 4.610580 3.131596 45 H 4.432604 8.676103 12.666101 7.030063 7.904669 46 H 4.910275 7.487819 10.185467 4.056425 6.159612 47 H 6.775011 10.844654 14.532177 8.507403 9.611298 48 H 7.118727 9.942357 12.448713 6.294230 8.255059 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963213 2.254247 0.000000 9 N 7.613807 10.723502 12.710843 0.000000 10 C 3.236542 2.974447 4.501664 10.401268 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589707 2.429041 3.609086 10.457796 1.547261 13 C 4.676624 3.424647 4.417043 11.843400 1.535092 14 C 3.025813 5.383729 7.030212 10.099171 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703920 12.941589 2.577641 17 C 5.505029 3.702887 4.731611 12.238673 2.548810 18 C 1.377645 5.990294 7.755343 6.865801 4.445029 19 C 6.856087 5.240384 5.256579 14.238108 3.867873 20 C 6.840059 4.732490 5.278705 13.591585 3.844895 21 C 6.059765 2.198949 1.324540 12.302176 3.606844 22 C 2.315221 6.470641 7.940421 7.774370 4.816263 23 C 7.400057 5.387969 5.502780 14.510724 4.332961 24 C 2.454968 6.712615 8.607671 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759106 4.127519 26 C 3.746239 7.842360 9.618868 4.833165 6.829475 27 C 2.831109 6.586678 8.664962 4.833638 5.645462 28 C 4.880871 8.714129 10.557257 3.511223 7.934498 29 C 4.216774 7.598363 9.692232 3.511351 6.936925 30 C 5.074218 8.609402 10.595685 2.591960 7.986463 31 C 6.468754 9.746071 11.737809 1.163423 9.305579 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970890 2.734712 4.159713 9.485905 2.161044 34 H 4.074968 3.303581 3.919787 11.141809 2.194438 35 H 2.799471 5.293839 7.179040 9.319708 2.834255 36 H 4.064359 5.510673 6.987077 11.066625 2.768446 37 H 3.256422 6.387343 7.988724 10.133127 3.502421 38 H 3.794134 1.917406 4.051975 9.748886 1.934172 39 H 5.280011 3.544845 4.959301 11.540109 2.710778 40 H 7.586879 6.078518 5.815609 15.075755 4.730490 41 H 7.581910 5.305510 5.861622 14.001735 4.714329 42 H 6.413354 3.228129 2.153288 12.907912 4.017074 43 H 3.359356 7.332391 8.683954 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919425 4.961067 45 H 4.111276 8.209204 9.820577 5.633535 7.105756 46 H 2.449961 5.903389 8.063343 5.652172 4.887406 47 H 5.847372 9.634398 11.394759 3.494535 8.903742 48 H 4.845005 7.780009 9.937786 3.494976 7.277183 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833919 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585588 7.055357 5.333662 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688181 8.337499 6.627289 4.732190 27 C 5.224457 5.883630 7.089648 5.357414 4.124227 28 C 7.366641 7.826872 9.445988 7.699121 5.980002 29 C 6.587400 7.148866 8.359972 6.632360 5.509920 30 C 7.549445 8.033900 9.461551 7.706452 6.310486 31 C 8.923875 9.358675 10.762282 9.011556 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606962 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408328 5.626690 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831413 8.593212 6.950201 4.863820 46 H 4.571834 5.323660 6.260994 4.574991 3.717461 47 H 8.306027 8.709636 10.421895 8.682958 6.876285 48 H 7.049861 7.605397 8.620306 6.947974 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308982 6.828991 4.544740 4.997699 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912885 4.341651 7.251669 5.585756 5.076138 26 C 9.126865 9.157727 2.511187 10.493890 10.524521 27 C 8.144128 7.609811 2.482893 9.442490 8.977631 28 C 10.326906 10.156528 3.780587 11.685777 11.535620 29 C 9.465727 8.779359 3.762906 10.747308 10.137008 30 C 10.484857 9.992768 4.273870 11.806914 11.365623 31 C 11.831728 11.212124 5.702387 13.139245 12.575109 32 H 2.737902 3.859549 4.307549 3.970050 4.827134 33 H 4.140081 4.492504 3.633522 5.471903 5.749080 34 H 2.893320 4.121859 4.800249 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568029 4.993850 36 H 3.346529 3.010270 5.347813 4.128536 3.849187 37 H 4.527168 4.637220 4.296695 5.489200 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803307 7.103979 4.406797 5.371739 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799101 4.891734 7.954058 6.368647 5.532801 45 H 9.238802 9.539176 2.745818 10.610350 10.881956 46 H 7.395897 6.665396 2.671192 8.646774 8.018319 47 H 11.250408 11.179497 4.655670 12.619089 12.558314 48 H 9.814895 8.872312 4.630204 11.040477 10.194972 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826025 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632854 7.949325 0.000000 26 C 8.828429 3.025231 11.105838 1.403814 9.022532 27 C 8.041630 3.778206 9.785991 1.403238 7.817428 28 C 9.876137 4.409236 12.213816 2.425990 9.857292 29 C 9.176702 4.960038 11.021599 2.426899 8.762385 30 C 10.039356 5.218966 12.181364 2.803782 9.743172 31 C 11.268965 6.623843 13.453293 4.232318 10.823947 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666686 3.871360 34 H 2.646680 4.615634 5.107840 6.067957 4.137770 35 H 6.411160 4.871916 5.726658 4.901799 6.528287 36 H 6.153643 5.781691 4.315390 6.398604 6.582582 37 H 7.009775 4.634396 5.932515 5.354963 7.593357 38 H 3.677002 5.670888 5.123914 5.636895 3.138651 39 H 4.687380 7.285904 3.372849 7.435452 4.275809 40 H 5.059318 8.515703 2.162760 9.990766 6.337129 41 H 5.779080 9.440016 2.145572 9.850987 5.538657 42 H 1.081144 6.945255 5.176468 8.215632 3.150730 43 H 7.614839 1.080596 9.826472 2.948716 8.471000 44 H 3.136871 8.480014 6.223237 8.510772 1.081498 45 H 8.942354 2.727344 11.341553 2.165877 9.362286 46 H 7.479957 4.044898 8.891468 2.147419 7.156052 47 H 10.703479 5.067723 13.198254 3.408812 10.743195 48 H 9.535079 5.902241 11.182567 3.410022 8.901906 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707900 5.028352 6.822357 6.262853 7.067353 34 H 7.066007 6.564325 8.294470 7.870216 8.655794 35 H 6.256892 4.668137 7.194354 5.858250 7.028488 36 H 7.707904 6.349589 8.765012 7.592244 8.719500 37 H 6.543164 5.512425 7.634143 6.767529 7.736754 38 H 6.934126 5.335496 7.797965 6.411001 7.574419 39 H 8.812257 7.056634 9.703349 8.133877 9.406230 40 H 11.149392 10.264008 12.389976 11.596265 12.600463 41 H 11.223367 9.518531 12.161470 10.600363 11.882892 42 H 9.150938 8.588444 10.278336 9.779174 10.570134 43 H 2.916671 4.325235 4.253690 5.325342 5.300321 44 H 9.581271 8.231435 10.303973 9.056153 10.066742 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387514 3.251304 0.000000 34 H 10.019301 2.606010 1.778809 0.000000 35 H 8.269335 3.059451 4.267543 4.749930 0.000000 36 H 9.998148 2.496626 4.717015 4.526610 1.776005 37 H 9.044159 2.473664 4.855105 4.877537 1.774104 38 H 8.744755 4.034321 2.601601 3.461029 3.493569 39 H 10.556964 4.320252 4.530259 4.581014 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436851 41 H 13.029532 5.807208 6.601971 6.115736 5.556071 42 H 11.845504 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666859 5.398417 5.927474 44 H 11.051116 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863121 7.048852 6.739119 46 H 4.596370 5.574223 4.595059 6.094949 3.779683 47 H 2.676302 8.956377 7.684077 9.112669 8.223836 48 H 2.676193 8.049179 6.786311 8.418515 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173004 4.713257 2.411310 0.000000 40 H 4.929331 6.131448 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703170 43 H 6.815523 5.592641 6.667328 8.347180 9.355422 44 H 7.266688 8.339095 3.662641 4.659942 7.155294 45 H 8.033953 6.786158 7.429863 9.305701 11.177196 46 H 5.498479 4.863174 4.476379 6.057123 9.519924 47 H 9.759728 8.564840 8.809377 10.753038 13.285380 48 H 7.824529 7.156725 6.530095 8.121814 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485543 7.610397 0.000000 44 H 5.806054 4.167960 9.290773 0.000000 45 H 11.653417 9.142827 2.248906 10.002638 0.000000 46 H 8.511194 8.086886 4.799165 7.547013 4.298550 47 H 13.206592 11.058695 4.699852 11.195280 2.451375 48 H 10.553511 10.223860 6.348142 9.081383 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794230160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2958 320. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 0.000000444 -0.000003155 -0.000002090 2 9 0.000000298 -0.000002308 -0.000000749 3 9 -0.000000148 0.000001461 -0.000000247 4 8 -0.000000201 0.000001484 0.000000598 5 7 0.000000019 -0.000000989 0.000002900 6 7 0.000000079 -0.000000225 -0.000001361 7 7 -0.000000184 0.000000366 0.000003754 8 7 -0.000000069 -0.000001085 0.000005276 9 7 -0.000000277 0.000002393 0.000000015 10 6 -0.000000008 0.000000092 0.000000086 11 6 0.000000105 -0.000000384 -0.000001684 12 6 0.000000111 -0.000001352 0.000001318 13 6 -0.000000034 0.000000436 -0.000000012 14 6 -0.000000032 0.000001106 -0.000002861 15 6 0.000000181 -0.000001073 -0.000001654 16 6 0.000000085 -0.000000751 -0.000000469 17 6 -0.000000255 0.000002005 0.000000313 18 6 0.000000200 -0.000001224 -0.000001445 19 6 0.000000056 -0.000000451 -0.000000530 20 6 -0.000000276 0.000002376 0.000000257 21 6 0.000000087 -0.000001881 0.000003857 22 6 0.000000383 -0.000002827 -0.000001855 23 6 -0.000000132 0.000001132 -0.000000167 24 6 0.000000088 -0.000000466 -0.000001145 25 6 -0.000000157 0.000000226 0.000005103 26 6 0.000000201 -0.000001388 -0.000001242 27 6 -0.000000133 0.000001204 -0.000000727 28 6 0.000000100 -0.000000666 -0.000000923 29 6 -0.000000238 0.000001953 -0.000000450 30 6 -0.000000093 0.000001024 -0.000000540 31 6 -0.000000167 0.000001782 -0.000000251 32 1 0.000000226 -0.000001344 -0.000002140 33 1 0.000000125 -0.000001500 0.000001435 34 1 0.000000264 -0.000002499 0.000000876 35 1 -0.000000160 0.000002073 -0.000002443 36 1 -0.000000087 0.000001588 -0.000002920 37 1 0.000000053 0.000000726 -0.000004105 38 1 -0.000000239 0.000001544 0.000001804 39 1 -0.000000366 0.000002958 0.000000641 40 1 0.000000195 -0.000001417 -0.000000855 41 1 -0.000000435 0.000003600 0.000000513 42 1 0.000000236 -0.000003021 0.000003433 43 1 0.000000511 -0.000003833 -0.000002003 44 1 -0.000000348 0.000001208 0.000006068 45 1 0.000000364 -0.000002685 -0.000001576 46 1 -0.000000197 0.000001921 -0.000000646 47 1 0.000000199 -0.000001382 -0.000001036 48 1 -0.000000376 0.000003251 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001643 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 0.000000011 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= -4.27D-11 DEPred=-4.02D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.72275823D-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: 0.69247 0.30753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 0.00000 -0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.242233D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712714 2.562054 2 9 0 -3.569346 -1.145721 1.730535 3 9 0 -7.009917 -1.112721 -1.440176 4 8 0 -0.873816 0.292698 -1.257328 5 7 0 -2.132562 2.040585 0.733034 6 7 0 1.550754 -1.017043 0.228919 7 7 0 -1.825374 2.744016 -0.379291 8 7 0 -3.487096 3.761017 0.754737 9 7 0 8.663333 0.924528 -1.671494 10 6 0 -1.561682 -0.208902 -0.138295 11 6 0 -0.886403 -1.561303 0.255633 12 6 0 -1.439523 0.801499 1.027118 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805043 -2.512131 -0.941757 15 6 0 0.478818 -1.382250 0.865496 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519362 -0.240496 -1.770141 18 6 0 2.652608 -0.967572 1.054374 19 6 0 -5.304028 -1.136682 0.169131 20 6 0 -4.850818 -0.454916 -2.114221 21 6 0 -3.124134 2.658667 1.393084 22 6 0 2.404561 -1.314496 2.360300 23 6 0 -5.722120 -0.899994 -1.132124 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667986 3.763308 -0.322848 26 6 0 5.112975 -0.515779 1.274683 27 6 0 4.036590 -0.219785 -0.866607 28 6 0 6.325371 -0.133870 0.724839 29 6 0 5.244025 0.163721 -1.428406 30 6 0 6.398419 0.209049 -0.633947 31 6 0 7.646706 0.603377 -1.205785 32 1 0 -1.526324 -2.011771 1.020290 33 1 0 -0.381747 1.026958 1.184775 34 1 0 -1.860923 0.400206 1.948570 35 1 0 -0.152375 -2.098493 -1.711922 36 1 0 -1.796669 -2.676620 -1.370951 37 1 0 -0.403201 -3.478133 -0.625126 38 1 0 -1.073606 1.247780 -1.313404 39 1 0 -2.815780 0.099191 -2.521702 40 1 0 -5.988854 -1.485971 0.932584 41 1 0 -5.210552 -0.283218 -3.122441 42 1 0 -3.537379 2.281074 2.318030 43 1 0 3.087669 -1.359725 3.196365 44 1 0 -2.682494 4.530213 -1.085267 45 1 0 5.078437 -0.778154 2.326769 46 1 0 3.139430 -0.256368 -1.473958 47 1 0 7.217692 -0.099636 1.340645 48 1 0 5.299225 0.428856 -2.478924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074691 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130957 4.813527 7 N 5.929260 4.756349 6.548234 2.772250 1.351461 8 N 7.155203 5.003501 6.401658 4.786113 2.189776 9 N 9.352502 12.864609 15.806792 9.567025 11.116595 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671441 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080391 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958090 3.845185 6.111467 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139850 5.872822 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141734 5.201621 6.621363 25 C 7.071411 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717071 12.437496 6.550297 7.702349 27 C 4.977345 8.090288 11.097370 4.952514 6.762141 28 C 6.077176 9.997034 13.545307 7.479254 8.732980 29 C 6.294782 9.453521 12.320249 6.121592 7.912552 30 C 6.766916 10.333562 13.497427 7.299384 8.831805 31 C 8.191442 11.725235 14.758609 8.526341 10.072669 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269216 3.896045 7.443200 2.597141 2.072888 34 H 3.415766 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943073 6.933359 2.538686 5.199127 36 H 4.784629 3.886547 5.443209 3.111497 5.176060 37 H 3.822172 4.584076 7.064571 3.852314 5.940668 38 H 5.207307 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865791 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185406 6.699322 44 H 8.004494 6.397771 7.120060 4.610581 3.131596 45 H 4.432605 8.676102 12.666101 7.030064 7.904669 46 H 4.910275 7.487816 10.185466 4.056421 6.159602 47 H 6.775011 10.844653 14.532177 8.507403 9.611295 48 H 7.118726 9.942353 12.448712 6.294226 8.255047 6 7 8 9 10 6 N 0.000000 7 N 5.090553 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613807 10.723493 12.710830 0.000000 10 C 3.236541 2.974447 4.501664 10.401265 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589703 2.429041 3.609086 10.457789 1.547261 13 C 4.676624 3.424647 4.417044 11.843398 1.535092 14 C 3.025814 5.383728 7.030213 10.099174 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941587 2.577641 17 C 5.505029 3.702887 4.731612 12.238671 2.548810 18 C 1.377645 5.990293 7.755341 6.865801 4.445028 19 C 6.856086 5.240383 5.256580 14.238106 3.867873 20 C 6.840059 4.732489 5.278707 13.591584 3.844895 21 C 6.059761 2.198949 1.324540 12.302165 3.606844 22 C 2.315221 6.470643 7.940421 7.774370 4.816263 23 C 7.400057 5.387968 5.502781 14.510723 4.332961 24 C 2.454968 6.712611 8.607665 5.395741 5.558480 25 C 6.399529 1.323683 1.353564 11.759095 4.127519 26 C 3.746239 7.842358 9.618865 4.833165 6.829475 27 C 2.831109 6.586670 8.664952 4.833638 5.645459 28 C 4.880871 8.714125 10.557251 3.511223 7.934496 29 C 4.216774 7.598353 9.692220 3.511351 6.936922 30 C 5.074218 8.609395 10.595675 2.591960 7.986461 31 C 6.468754 9.746063 11.737798 1.163423 9.305576 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970886 2.734713 4.159713 9.485897 2.161044 34 H 4.074964 3.303581 3.919787 11.141802 2.194438 35 H 2.799472 5.293838 7.179041 9.319711 2.834255 36 H 4.064360 5.510672 6.987078 11.066628 2.768446 37 H 3.256424 6.387342 7.988724 10.133132 3.502421 38 H 3.794133 1.917406 4.051975 9.748882 1.934172 39 H 5.280011 3.544846 4.959303 11.540108 2.710778 40 H 7.586878 6.078517 5.815609 15.075753 4.730490 41 H 7.581910 5.305510 5.861624 14.001735 4.714329 42 H 6.413350 3.228129 2.153288 12.907900 4.017074 43 H 3.359356 7.332393 8.683955 7.746090 5.836164 44 H 7.100671 2.103225 2.150503 11.919414 4.961067 45 H 4.111276 8.209206 9.820577 5.633535 7.105756 46 H 2.449960 5.903378 8.063331 5.652172 4.887402 47 H 5.847372 9.634396 11.394755 3.494535 8.903741 48 H 4.845005 7.779996 9.937772 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129178 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585584 7.055356 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688179 8.337499 6.627290 4.732190 27 C 5.224457 5.883623 7.089646 5.357417 4.124227 28 C 7.366641 7.826868 9.445987 7.699122 5.980002 29 C 6.587400 7.148858 8.359970 6.632363 5.509920 30 C 7.549445 8.033894 9.461549 7.706454 6.310486 31 C 8.923874 9.358668 10.762280 9.011558 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831413 8.593212 6.950200 4.863820 46 H 4.571834 5.323652 6.260991 4.574995 3.717460 47 H 8.306027 8.709633 10.421894 8.682959 6.876285 48 H 7.049861 7.605387 8.620304 6.947977 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828988 4.544741 4.997701 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341652 7.251667 5.585755 5.076138 26 C 9.126864 9.157727 2.511187 10.493889 10.524521 27 C 8.144126 7.609810 2.482893 9.442489 8.977630 28 C 10.326905 10.156528 3.780587 11.685776 11.535620 29 C 9.465725 8.779358 3.762906 10.747306 10.137007 30 C 10.484855 9.992767 4.273870 11.806912 11.365623 31 C 11.831726 11.212123 5.702387 13.139243 12.575108 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893321 4.121859 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568031 4.993852 36 H 3.346531 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803309 7.103975 4.406799 5.371742 43 H 7.581781 8.340965 2.220628 8.923814 9.593777 44 H 5.799101 4.891735 7.954057 6.368647 5.532801 45 H 9.238802 9.539177 2.745818 10.610350 10.881957 46 H 7.395894 6.665395 2.671192 8.646772 8.018318 47 H 11.250407 11.179497 4.655670 12.619088 12.558314 48 H 9.814892 8.872310 4.630204 11.040475 10.194971 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826019 2.538496 9.812602 0.000000 25 C 2.091106 7.662512 5.632854 7.949321 0.000000 26 C 8.828425 3.025231 11.105838 1.403814 9.022529 27 C 8.041620 3.778206 9.785990 1.403238 7.817419 28 C 9.876131 4.409236 12.213816 2.425990 9.857287 29 C 9.176691 4.960038 11.021598 2.426899 8.762374 30 C 10.039347 5.218966 12.181364 2.803782 9.743163 31 C 11.268955 6.623843 13.453293 4.232318 10.823937 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824627 6.131946 4.666681 3.871360 34 H 2.646680 4.615633 5.107841 6.067952 4.137770 35 H 6.411161 4.871916 5.726659 4.901800 6.528287 36 H 6.153644 5.781690 4.315391 6.398605 6.582581 37 H 7.009776 4.634395 5.932516 5.354966 7.593357 38 H 3.677002 5.670890 5.123913 5.636894 3.138651 39 H 4.687382 7.285905 3.372849 7.435452 4.275811 40 H 5.059318 8.515702 2.162760 9.990765 6.337129 41 H 5.779082 9.440016 2.145572 9.850987 5.538658 42 H 1.081144 6.945253 5.176471 8.215625 3.150730 43 H 7.614840 1.080596 9.826472 2.948716 8.471002 44 H 3.136871 8.480016 6.223237 8.510768 1.081498 45 H 8.942353 2.727344 11.341553 2.165877 9.362287 46 H 7.479946 4.044898 8.891467 2.147419 7.156041 47 H 10.703474 5.067723 13.198254 3.408812 10.743192 48 H 9.535066 5.902241 11.182566 3.410022 8.901892 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707897 5.028343 6.822352 6.262843 7.067345 34 H 7.066004 6.564318 8.294466 7.870209 8.655788 35 H 6.256893 4.668140 7.194355 5.858253 7.028490 36 H 7.707905 6.349591 8.765013 7.592247 8.719502 37 H 6.543166 5.512430 7.634146 6.767535 7.736758 38 H 6.934126 5.335492 7.797964 6.410996 7.574415 39 H 8.812258 7.056633 9.703350 8.133875 9.406230 40 H 11.149391 10.264007 12.389974 11.596264 12.600461 41 H 11.223368 9.518531 12.161471 10.600363 11.882892 42 H 9.150933 8.588435 10.278329 9.779163 10.570124 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581270 8.231426 10.303969 9.056142 10.066733 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387506 3.251305 0.000000 34 H 10.019294 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267541 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526610 1.776005 37 H 9.044164 2.473664 4.855105 4.877537 1.774104 38 H 8.744751 4.034321 2.601601 3.461029 3.493569 39 H 10.556963 4.320251 4.530259 4.581015 3.546729 40 H 13.959459 4.494255 6.149639 4.650774 6.436853 41 H 13.029532 5.807206 6.601972 6.115736 5.556072 42 H 11.845493 4.914975 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666860 5.398417 5.927473 44 H 11.051106 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863121 7.048850 6.739119 46 H 4.596370 5.574223 4.595049 6.094942 3.779687 47 H 2.676302 8.956377 7.684073 9.112665 8.223837 48 H 2.676193 8.049179 6.786300 8.418507 6.057700 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357642 4.703171 43 H 6.815522 5.592640 6.667330 8.347181 9.355421 44 H 7.266687 8.339095 3.662641 4.659943 7.155293 45 H 8.033953 6.786158 7.429865 9.305702 11.177195 46 H 5.498482 4.863180 4.476372 6.057122 9.519923 47 H 9.759729 8.564842 8.809377 10.753038 13.285379 48 H 7.824532 7.156731 6.530088 8.121812 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806054 4.167960 9.290776 0.000000 45 H 11.653418 9.142824 2.248907 10.002640 0.000000 46 H 8.511193 8.086875 4.799165 7.547002 4.298550 47 H 13.206593 11.058689 4.699852 11.195278 2.451375 48 H 10.553510 10.223847 6.348142 9.081368 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795187367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3546. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000440 -0.000003150 -0.000002075 2 9 0.000000301 -0.000002310 -0.000000754 3 9 -0.000000138 0.000001459 -0.000000241 4 8 -0.000000202 0.000001496 0.000000607 5 7 0.000000146 -0.000000986 0.000002724 6 7 0.000000126 -0.000000235 -0.000001351 7 7 -0.000000266 0.000000412 0.000003837 8 7 -0.000000130 -0.000000983 0.000005221 9 7 -0.000000253 0.000002395 0.000000003 10 6 0.000000005 0.000000113 0.000000071 11 6 0.000000102 -0.000000389 -0.000001689 12 6 0.000000100 -0.000001338 0.000001329 13 6 -0.000000011 0.000000444 -0.000000029 14 6 -0.000000033 0.000001097 -0.000002861 15 6 0.000000167 -0.000001070 -0.000001650 16 6 0.000000099 -0.000000763 -0.000000411 17 6 -0.000000292 0.000002010 0.000000275 18 6 0.000000196 -0.000001216 -0.000001453 19 6 0.000000029 -0.000000461 -0.000000534 20 6 -0.000000268 0.000002374 0.000000280 21 6 0.000000059 -0.000001910 0.000003915 22 6 0.000000397 -0.000002814 -0.000001886 23 6 -0.000000130 0.000001142 -0.000000218 24 6 0.000000088 -0.000000470 -0.000001127 25 6 -0.000000059 0.000000108 0.000005104 26 6 0.000000171 -0.000001383 -0.000001266 27 6 -0.000000134 0.000001194 -0.000000692 28 6 0.000000097 -0.000000666 -0.000000916 29 6 -0.000000233 0.000001950 -0.000000460 30 6 -0.000000072 0.000001024 -0.000000547 31 6 -0.000000218 0.000001768 -0.000000228 32 1 0.000000217 -0.000001345 -0.000002134 33 1 0.000000123 -0.000001505 0.000001436 34 1 0.000000255 -0.000002513 0.000000892 35 1 -0.000000156 0.000002078 -0.000002447 36 1 -0.000000090 0.000001588 -0.000002920 37 1 0.000000053 0.000000727 -0.000004103 38 1 -0.000000237 0.000001536 0.000001812 39 1 -0.000000370 0.000002960 0.000000653 40 1 0.000000195 -0.000001423 -0.000000848 41 1 -0.000000431 0.000003600 0.000000525 42 1 0.000000208 -0.000003041 0.000003478 43 1 0.000000503 -0.000003831 -0.000002006 44 1 -0.000000358 0.000001214 0.000006080 45 1 0.000000367 -0.000002674 -0.000001579 46 1 -0.000000192 0.000001919 -0.000000654 47 1 0.000000199 -0.000001375 -0.000001039 48 1 -0.000000372 0.000003242 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000019 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= 9.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.52375108D-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= 5.24893244D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 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D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04684 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07263 0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92645 -0.00000 0.00000 -0.00001 -0.00001 1.92644 D64 -1.24649 -0.00000 0.00000 -0.00001 -0.00001 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3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-1.281918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712701 2.562053 2 9 0 -3.569347 -1.145733 1.730529 3 9 0 -7.009913 -1.112724 -1.440188 4 8 0 -0.873817 0.292711 -1.257321 5 7 0 -2.132571 2.040584 0.733047 6 7 0 1.550757 -1.017040 0.228915 7 7 0 -1.825383 2.744022 -0.379274 8 7 0 -3.487112 3.761011 0.754755 9 7 0 8.663344 0.924498 -1.671503 10 6 0 -1.561683 -0.208897 -0.138292 11 6 0 -0.886401 -1.561298 0.255630 12 6 0 -1.439529 0.801498 1.027126 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805039 -2.512122 -0.941763 15 6 0 0.478820 -1.382243 0.865494 16 6 0 -3.969024 -0.908915 0.460804 17 6 0 -3.519360 -0.240487 -1.770141 18 6 0 2.652610 -0.967566 1.054371 19 6 0 -5.304027 -1.136691 0.169122 20 6 0 -4.850815 -0.454909 -2.114225 21 6 0 -3.124148 2.658659 1.393097 22 6 0 2.404561 -1.314483 2.360298 23 6 0 -5.722118 -0.899996 -1.132132 24 6 0 3.949590 -0.565399 0.490614 25 6 0 -2.667999 3.763310 -0.322827 26 6 0 5.112971 -0.515746 1.274688 27 6 0 4.036602 -0.219823 -0.866620 28 6 0 6.325369 -0.133845 0.724843 29 6 0 5.244039 0.163675 -1.428420 30 6 0 6.398426 0.209034 -0.633953 31 6 0 7.646716 0.603354 -1.205792 32 1 0 -1.526320 -2.011770 1.020285 33 1 0 -0.381754 1.026960 1.184787 34 1 0 -1.860931 0.400199 1.948575 35 1 0 -0.152373 -2.098478 -1.711928 36 1 0 -1.796665 -2.676611 -1.370958 37 1 0 -0.403194 -3.478123 -0.625137 38 1 0 -1.073608 1.247792 -1.313392 39 1 0 -2.815779 0.099206 -2.521700 40 1 0 -5.988853 -1.485986 0.932572 41 1 0 -5.210548 -0.283206 -3.122444 42 1 0 -3.537394 2.281059 2.318040 43 1 0 3.087669 -1.359711 3.196364 44 1 0 -2.682507 4.530220 -1.085242 45 1 0 5.078426 -0.778088 2.326782 46 1 0 3.139447 -0.256429 -1.473977 47 1 0 7.217685 -0.099586 1.340656 48 1 0 5.299246 0.428780 -2.478946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610004 4.273436 6.297648 0.000000 5 N 5.074681 3.634819 6.201190 2.932761 0.000000 6 N 2.562362 5.337309 8.722392 3.130959 4.813535 7 N 5.929249 4.756350 6.548235 2.772251 1.351460 8 N 7.155193 5.003502 6.401656 4.786113 2.189777 9 N 9.352502 12.864619 15.806795 9.567034 11.116623 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671432 2.970287 6.386005 2.407820 1.449870 13 C 5.017449 2.372146 4.139073 2.420148 2.919260 14 C 3.916600 4.080388 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259289 3.616167 3.612980 2.747032 3.659566 18 C 2.537943 6.261124 9.980393 4.400898 5.661287 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958081 3.845186 6.111465 4.205523 1.341979 22 C 1.711924 6.009381 10.154641 5.139845 5.872818 23 C 7.497997 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642551 11.141735 5.201623 6.621375 25 C 7.071400 5.396981 6.623928 4.017142 2.090296 26 C 4.702047 8.717071 12.437494 6.550290 7.702343 27 C 4.977346 8.090300 11.097376 4.952530 6.762179 28 C 6.077175 9.997036 13.545306 7.479251 8.732982 29 C 6.294782 9.453533 12.320255 6.121608 7.912592 30 C 6.766916 10.333570 13.497430 7.299391 8.831827 31 C 8.191442 11.725244 14.758612 8.526349 10.072695 32 H 2.767060 2.329898 6.077171 3.305130 4.107508 33 H 3.269204 3.896046 7.443200 2.597141 2.072888 34 H 3.415759 2.314333 6.347021 3.356147 2.059651 35 H 4.385588 4.943071 6.933355 2.538687 5.199127 36 H 4.784632 3.886542 5.443206 3.111500 5.176060 37 H 3.822180 4.584073 7.064570 3.852315 5.940668 38 H 5.207298 4.606857 6.389666 0.977364 2.436767 39 H 6.469594 4.494351 4.497689 2.325363 3.850856 40 H 6.938581 2.570315 2.609957 5.841488 5.229476 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865783 3.476937 6.140067 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185400 6.699317 44 H 8.004482 6.397772 7.120060 4.610581 3.131595 45 H 4.432603 8.676097 12.666096 7.030050 7.904644 46 H 4.910276 7.487833 10.185475 4.056450 6.159660 47 H 6.775010 10.844652 14.532174 8.507396 9.611285 48 H 7.118727 9.942370 12.448721 6.294250 8.255103 6 7 8 9 10 6 N 0.000000 7 N 5.090560 0.000000 8 N 6.963218 2.254248 0.000000 9 N 7.613807 10.723522 12.710867 0.000000 10 C 3.236544 2.974448 4.501664 10.401274 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589712 2.429041 3.609086 10.457810 1.547261 13 C 4.676626 3.424647 4.417043 11.843406 1.535092 14 C 3.025811 5.383729 7.030212 10.099166 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525708 4.317972 4.703920 12.941595 2.577641 17 C 5.505029 3.702886 4.731610 12.238677 2.548810 18 C 1.377645 5.990295 7.755346 6.865801 4.445030 19 C 6.856088 5.240384 5.256579 14.238113 3.867873 20 C 6.840060 4.732489 5.278704 13.591588 3.844895 21 C 6.059770 2.198949 1.324540 12.302198 3.606844 22 C 2.315221 6.470637 7.940417 7.774370 4.816261 23 C 7.400058 5.387968 5.502779 14.510728 4.332961 24 C 2.454968 6.712621 8.607679 5.395741 5.558484 25 C 6.399536 1.323683 1.353564 11.759129 4.127519 26 C 3.746239 7.842349 9.618857 4.833165 6.829471 27 C 2.831109 6.586710 8.664997 4.833638 5.645474 28 C 4.880871 8.714124 10.557253 3.511223 7.934496 29 C 4.216774 7.598397 9.692269 3.511351 6.936937 30 C 5.074219 8.609417 10.595703 2.591960 7.986469 31 C 6.468754 9.746089 11.737831 1.163423 9.305585 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970897 2.734712 4.159713 9.485921 2.161044 34 H 4.074973 3.303581 3.919787 11.141823 2.194439 35 H 2.799469 5.293840 7.179041 9.319704 2.834255 36 H 4.064357 5.510673 6.987077 11.066621 2.768446 37 H 3.256418 6.387343 7.988724 10.133118 3.502421 38 H 3.794136 1.917406 4.051975 9.748898 1.934172 39 H 5.280012 3.544844 4.959300 11.540113 2.710778 40 H 7.586880 6.078518 5.815609 15.075759 4.730490 41 H 7.581910 5.305509 5.861620 14.001738 4.714329 42 H 6.413359 3.228129 2.153288 12.907933 4.017073 43 H 3.359356 7.332386 8.683950 7.746089 5.836161 44 H 7.100678 2.103225 2.150503 11.919449 4.961067 45 H 4.111277 8.209176 9.820547 5.633535 7.105746 46 H 2.449961 5.903442 8.063397 5.652172 4.887427 47 H 5.847372 9.634383 11.394743 3.494536 8.903737 48 H 4.845006 7.780059 9.937841 3.494976 7.277200 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814219 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458243 5.915311 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804530 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586039 6.197380 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585594 7.055359 5.333660 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688175 8.337496 6.627294 4.732190 27 C 5.224457 5.883654 7.089657 5.357403 4.124228 28 C 7.366641 7.826870 9.445987 7.699123 5.980002 29 C 6.587401 7.148889 8.359981 6.632351 5.509920 30 C 7.549446 8.033912 9.461555 7.706448 6.310486 31 C 8.923875 9.358688 10.762287 9.011552 7.720852 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191545 3.542459 1.090975 2.748544 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654902 4.951985 40 H 5.147712 5.092923 3.427759 5.606961 6.468852 41 H 5.634106 5.711050 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408327 5.626691 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831394 8.593204 6.950211 4.863820 46 H 4.571835 5.323697 6.261009 4.574973 3.717461 47 H 8.306027 8.709627 10.421890 8.682964 6.876285 48 H 7.049861 7.605429 8.620320 6.947959 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308981 6.828995 4.544740 4.997698 22 C 6.662969 7.301154 1.373800 8.015933 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810365 1.470278 9.276807 9.178481 25 C 4.912885 4.341651 7.251671 5.585756 5.076137 26 C 9.126863 9.157724 2.511187 10.493888 10.524517 27 C 8.144136 7.609819 2.482894 9.442497 8.977637 28 C 10.326906 10.156526 3.780587 11.685776 11.535618 29 C 9.465736 8.779367 3.762907 10.747315 10.137014 30 C 10.484862 9.992771 4.273870 11.806917 11.365626 31 C 11.831734 11.212128 5.702387 13.139249 12.575112 32 H 2.737903 3.859551 4.307549 3.970052 4.827135 33 H 4.140081 4.492504 3.633525 5.471903 5.749080 34 H 2.893320 4.121859 4.800253 4.169340 5.116342 35 H 4.550017 3.846053 4.098695 5.568027 4.993849 36 H 3.346527 3.010270 5.347813 4.128533 3.849187 37 H 4.527167 4.637220 4.296694 5.489199 5.580191 38 H 4.022760 2.899189 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803306 7.103982 4.406796 5.371738 43 H 7.581782 8.340963 2.220628 8.923816 9.593776 44 H 5.799102 4.891734 7.954059 6.368648 5.532800 45 H 9.238796 9.539168 2.745818 10.610345 10.881949 46 H 7.395910 6.665410 2.671193 8.646785 8.018329 47 H 11.250405 11.179492 4.655669 12.619086 12.558310 48 H 9.814907 8.872325 4.630205 11.040487 10.194983 21 22 23 24 25 21 C 0.000000 22 C 6.876624 0.000000 23 C 5.078410 8.855043 0.000000 24 C 7.826033 2.538496 9.812604 0.000000 25 C 2.091106 7.662507 5.632854 7.949333 0.000000 26 C 8.828420 3.025230 11.105836 1.403814 9.022520 27 C 8.041661 3.778206 9.785997 1.403238 7.817463 28 C 9.876134 4.409235 12.213815 2.425990 9.857286 29 C 9.176735 4.960038 11.021605 2.426899 8.762423 30 C 10.039373 5.218965 12.181367 2.803782 9.743189 31 C 11.268984 6.623842 13.453297 4.232318 10.823968 32 H 4.950247 4.211137 4.844962 5.688421 6.038123 33 H 3.197899 3.824622 6.131945 4.666693 3.871360 34 H 2.646679 4.615633 5.107840 6.067963 4.137770 35 H 6.411160 4.871918 5.726656 4.901797 6.528287 36 H 6.153642 5.781692 4.315389 6.398602 6.582582 37 H 7.009775 4.634399 5.932515 5.354959 7.593358 38 H 3.677002 5.670883 5.123914 5.636898 3.138651 39 H 4.687379 7.285902 3.372849 7.435452 4.275808 40 H 5.059318 8.515704 2.162761 9.990768 6.337130 41 H 5.779078 9.440015 2.145572 9.850987 5.538655 42 H 1.081144 6.945253 5.176467 8.215640 3.150730 43 H 7.614836 1.080596 9.826472 2.948715 8.470995 44 H 3.136871 8.480010 6.223237 8.510779 1.081498 45 H 8.942327 2.727342 11.341547 2.165877 9.362255 46 H 7.480005 4.044898 8.891478 2.147419 7.156108 47 H 10.703465 5.067722 13.198251 3.408812 10.743178 48 H 9.535127 5.902241 11.182577 3.410022 8.901962 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078546 7.521070 8.394646 33 H 5.707892 5.028380 6.822355 6.262880 7.067366 34 H 7.066002 6.564346 8.294470 7.870237 8.655805 35 H 6.256897 4.668126 7.194357 5.858240 7.028485 36 H 7.707908 6.349580 8.765014 7.592236 8.719497 37 H 6.543172 5.512406 7.634147 6.767511 7.736746 38 H 6.934118 5.335517 7.797961 6.411023 7.574427 39 H 8.812253 7.056642 9.703347 8.133885 9.406233 40 H 11.149391 10.264015 12.389976 11.596272 12.600467 41 H 11.223364 9.518537 12.161468 10.600368 11.882894 42 H 9.150930 8.588474 10.278333 9.779205 10.570150 43 H 2.916670 4.325235 4.253689 5.325342 5.300321 44 H 9.581259 8.231471 10.303967 9.056192 10.066759 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387529 3.251303 0.000000 34 H 10.019314 2.606009 1.778809 0.000000 35 H 8.269332 3.059451 4.267544 4.749930 0.000000 36 H 9.998144 2.496626 4.717016 4.526609 1.776005 37 H 9.044151 2.473664 4.855106 4.877537 1.774104 38 H 8.744766 4.034321 2.601601 3.461029 3.493570 39 H 10.556968 4.320253 4.530259 4.581014 3.546728 40 H 13.959465 4.494256 6.149639 4.650774 6.436849 41 H 13.029534 5.807209 6.601971 6.115735 5.556069 42 H 11.845522 4.914974 3.579817 2.546501 6.846850 43 H 6.634569 5.142897 4.666855 5.398416 5.927476 44 H 11.051138 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844821 5.863098 7.048835 6.739129 46 H 4.596370 5.574222 4.595103 6.094982 3.779662 47 H 2.676302 8.956378 7.684066 9.112662 8.223842 48 H 2.676193 8.049178 6.786349 8.418544 6.057681 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713258 2.411310 0.000000 40 H 4.929328 6.131447 6.056197 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300651 42 H 6.420073 7.187049 4.508346 5.357639 4.703169 43 H 6.815524 5.592643 6.667323 8.347178 9.355423 44 H 7.266688 8.339096 3.662641 4.659941 7.155294 45 H 8.033962 6.786175 7.429844 9.305691 11.177191 46 H 5.498463 4.863142 4.476417 6.057138 9.519934 47 H 9.759734 8.564850 8.809367 10.753032 13.285378 48 H 7.824516 7.156698 6.530128 8.121827 11.946797 41 42 43 44 45 41 H 0.000000 42 H 6.242897 0.000000 43 H 10.485542 7.610395 0.000000 44 H 5.806053 4.167960 9.290768 0.000000 45 H 11.653410 9.142801 2.248905 10.002606 0.000000 46 H 8.511203 8.086931 4.799166 7.547071 4.298550 47 H 13.206587 11.058683 4.699851 11.195261 2.451375 48 H 10.553520 10.223905 6.348142 9.081443 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791685879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000435 -0.000003133 -0.000002162 2 9 0.000000284 -0.000002290 -0.000000826 3 9 -0.000000195 0.000001455 -0.000000261 4 8 -0.000000183 0.000001473 0.000000593 5 7 -0.000000125 -0.000001098 0.000003231 6 7 -0.000000019 -0.000000241 -0.000001372 7 7 -0.000000055 0.000000310 0.000003636 8 7 0.000000080 -0.000001270 0.000005268 9 7 -0.000000349 0.000002369 0.000000047 10 6 -0.000000036 0.000000026 0.000000106 11 6 0.000000115 -0.000000359 -0.000001666 12 6 0.000000132 -0.000001384 0.000001286 13 6 -0.000000100 0.000000429 0.000000015 14 6 -0.000000029 0.000001115 -0.000002857 15 6 0.000000174 -0.000001091 -0.000001630 16 6 0.000000102 -0.000000743 -0.000000469 17 6 -0.000000177 0.000001999 0.000000393 18 6 0.000000196 -0.000001218 -0.000001449 19 6 0.000000136 -0.000000440 -0.000000498 20 6 -0.000000309 0.000002379 0.000000209 21 6 0.000000108 -0.000001765 0.000003713 22 6 0.000000388 -0.000002855 -0.000001783 23 6 -0.000000128 0.000001121 -0.000000116 24 6 0.000000107 -0.000000461 -0.000001171 25 6 -0.000000414 0.000000490 0.000005171 26 6 0.000000228 -0.000001391 -0.000001232 27 6 -0.000000109 0.000001226 -0.000000774 28 6 0.000000109 -0.000000675 -0.000000920 29 6 -0.000000261 0.000001959 -0.000000435 30 6 -0.000000191 0.000000999 -0.000000510 31 6 0.000000001 0.000001834 -0.000000321 32 1 0.000000241 -0.000001339 -0.000002152 33 1 0.000000134 -0.000001483 0.000001434 34 1 0.000000271 -0.000002476 0.000000841 35 1 -0.000000166 0.000002068 -0.000002438 36 1 -0.000000083 0.000001587 -0.000002921 37 1 0.000000053 0.000000726 -0.000004107 38 1 -0.000000245 0.000001556 0.000001800 39 1 -0.000000355 0.000002958 0.000000620 40 1 0.000000191 -0.000001412 -0.000000866 41 1 -0.000000443 0.000003601 0.000000491 42 1 0.000000288 -0.000002999 0.000003352 43 1 0.000000529 -0.000003834 -0.000001989 44 1 -0.000000326 0.000001173 0.000006071 45 1 0.000000365 -0.000002709 -0.000001560 46 1 -0.000000208 0.000001938 -0.000000637 47 1 0.000000211 -0.000001397 -0.000001045 48 1 -0.000000371 0.000003270 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000041 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= -5.37D-11 DEPred=-1.28D-12 R= 4.19D+01 Trust test= 4.19D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.39291554D-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: 0.10013 0.89987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 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0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12384 0.00000 0.00002 0.00000 0.00002 -3.12381 D90 0.01804 0.00000 0.00002 0.00000 0.00002 0.01806 D91 0.01635 0.00000 0.00002 0.00000 0.00003 0.01638 D92 -3.12496 0.00000 0.00003 0.00000 0.00003 -3.12493 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 D103 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D105 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14021 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.510043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712708 2.562055 2 9 0 -3.569347 -1.145724 1.730533 3 9 0 -7.009915 -1.112723 -1.440181 4 8 0 -0.873816 0.292701 -1.257325 5 7 0 -2.132565 2.040585 0.733037 6 7 0 1.550755 -1.017042 0.228919 7 7 0 -1.825376 2.744018 -0.379287 8 7 0 -3.487102 3.761016 0.754739 9 7 0 8.663336 0.924519 -1.671499 10 6 0 -1.561682 -0.208900 -0.138293 11 6 0 -0.886402 -1.561301 0.255633 12 6 0 -1.439525 0.801499 1.027120 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805042 -2.512129 -0.941757 15 6 0 0.478819 -1.382247 0.865497 16 6 0 -3.969024 -0.908912 0.460808 17 6 0 -3.519361 -0.240494 -1.770141 18 6 0 2.652609 -0.967570 1.054374 19 6 0 -5.304027 -1.136686 0.169128 20 6 0 -4.850816 -0.454915 -2.114222 21 6 0 -3.124140 2.658665 1.393086 22 6 0 2.404561 -1.314490 2.360300 23 6 0 -5.722119 -0.899996 -1.132127 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667989 3.763308 -0.322844 26 6 0 5.112976 -0.515775 1.274682 27 6 0 4.036592 -0.219790 -0.866609 28 6 0 6.325372 -0.133869 0.724838 29 6 0 5.244027 0.163714 -1.428409 30 6 0 6.398420 0.209044 -0.633949 31 6 0 7.646709 0.603370 -1.205789 32 1 0 -1.526323 -2.011770 1.020290 33 1 0 -0.381750 1.026959 1.184780 34 1 0 -1.860927 0.400205 1.948572 35 1 0 -0.152374 -2.098489 -1.711922 36 1 0 -1.796668 -2.676618 -1.370951 37 1 0 -0.403199 -3.478130 -0.625126 38 1 0 -1.073606 1.247783 -1.313400 39 1 0 -2.815779 0.099195 -2.521702 40 1 0 -5.988854 -1.485977 0.932579 41 1 0 -5.210549 -0.283216 -3.122443 42 1 0 -3.537385 2.281070 2.318031 43 1 0 3.087669 -1.359718 3.196365 44 1 0 -2.682497 4.530215 -1.085262 45 1 0 5.078437 -0.778147 2.326770 46 1 0 3.139432 -0.256375 -1.473960 47 1 0 7.217693 -0.099633 1.340645 48 1 0 5.299228 0.428845 -2.478928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074689 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337307 8.722392 3.130957 4.813530 7 N 5.929256 4.756350 6.548235 2.772250 1.351460 8 N 7.155201 5.003502 6.401657 4.786112 2.189777 9 N 9.352502 12.864612 15.806792 9.567027 11.116603 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080389 6.380220 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229545 1.352045 3.591979 3.738472 3.485143 17 C 6.259290 3.616167 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980392 4.400899 5.661285 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845186 6.111466 4.205522 1.341979 22 C 1.711924 6.009381 10.154640 5.139848 5.872822 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141734 5.201621 6.621368 25 C 7.071408 5.396981 6.623929 4.017141 2.090296 26 C 4.702048 8.717073 12.437496 6.550296 7.702352 27 C 4.977345 8.090291 11.097370 4.952516 6.762149 28 C 6.077176 9.997036 13.545307 7.479254 8.732984 29 C 6.294782 9.453523 12.320249 6.121594 7.912560 30 C 6.766916 10.333565 13.497427 7.299385 8.831812 31 C 8.191442 11.725238 14.758609 8.526342 10.072677 32 H 2.767060 2.329898 6.077169 3.305130 4.107508 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415765 2.314332 6.347021 3.356147 2.059651 35 H 4.385585 4.943072 6.933357 2.538687 5.199127 36 H 4.784630 3.886545 5.443207 3.111499 5.176060 37 H 3.822174 4.584075 7.064571 3.852314 5.940668 38 H 5.207303 4.606857 6.389666 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850857 40 H 6.938581 2.570315 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476937 6.140069 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185404 6.699321 44 H 8.004490 6.397772 7.120061 4.610580 3.131595 45 H 4.432604 8.676104 12.666101 7.030062 7.904669 46 H 4.910275 7.487819 10.185466 4.056424 6.159612 47 H 6.775011 10.844655 14.532177 8.507402 9.611298 48 H 7.118726 9.942357 12.448712 6.294230 8.255058 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723501 12.710841 0.000000 10 C 3.236542 2.974447 4.501664 10.401267 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589707 2.429041 3.609086 10.457795 1.547261 13 C 4.676624 3.424647 4.417044 11.843400 1.535092 14 C 3.025813 5.383728 7.030212 10.099171 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525706 4.317972 4.703920 12.941589 2.577641 17 C 5.505029 3.702887 4.731611 12.238672 2.548810 18 C 1.377645 5.990293 7.755343 6.865801 4.445029 19 C 6.856087 5.240384 5.256580 14.238108 3.867873 20 C 6.840059 4.732490 5.278705 13.591584 3.844895 21 C 6.059764 2.198949 1.324540 12.302175 3.606844 22 C 2.315221 6.470641 7.940421 7.774370 4.816263 23 C 7.400057 5.387969 5.502781 14.510723 4.332961 24 C 2.454967 6.712614 8.607670 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759104 4.127519 26 C 3.746239 7.842359 9.618868 4.833165 6.829475 27 C 2.831109 6.586677 8.664961 4.833638 5.645461 28 C 4.880870 8.714128 10.557257 3.511223 7.934497 29 C 4.216774 7.598362 9.692231 3.511351 6.936925 30 C 5.074218 8.609401 10.595684 2.591960 7.986463 31 C 6.468754 9.746070 11.737808 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970890 2.734713 4.159713 9.485905 2.161044 34 H 4.074968 3.303581 3.919787 11.141810 2.194439 35 H 2.799471 5.293839 7.179041 9.319708 2.834255 36 H 4.064359 5.510673 6.987078 11.066625 2.768446 37 H 3.256422 6.387343 7.988724 10.133127 3.502421 38 H 3.794133 1.917406 4.051975 9.748885 1.934172 39 H 5.280011 3.544845 4.959301 11.540108 2.710778 40 H 7.586879 6.078518 5.815610 15.075754 4.730490 41 H 7.581910 5.305510 5.861622 14.001734 4.714329 42 H 6.413354 3.228129 2.153288 12.907911 4.017074 43 H 3.359356 7.332391 8.683955 7.746090 5.836163 44 H 7.100672 2.103225 2.150503 11.919423 4.961067 45 H 4.111276 8.209204 9.820577 5.633535 7.105756 46 H 2.449960 5.903388 8.063342 5.652172 4.887406 47 H 5.847372 9.634397 11.394759 3.494536 8.903742 48 H 4.845005 7.780007 9.937785 3.494976 7.277183 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458241 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833919 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439543 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585588 7.055357 5.333662 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688181 8.337499 6.627289 4.732190 27 C 5.224457 5.883630 7.089647 5.357414 4.124227 28 C 7.366641 7.826872 9.445988 7.699121 5.980001 29 C 6.587400 7.148865 8.359971 6.632360 5.509920 30 C 7.549445 8.033900 9.461550 7.706452 6.310486 31 C 8.923874 9.358674 10.762282 9.011556 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606962 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626690 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831413 8.593212 6.950201 4.863820 46 H 4.571834 5.323660 6.260993 4.574991 3.717460 47 H 8.306026 8.709636 10.421895 8.682958 6.876285 48 H 7.049860 7.605396 8.620306 6.947974 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308982 6.828991 4.544741 4.997700 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178480 25 C 4.912885 4.341652 7.251669 5.585756 5.076138 26 C 9.126865 9.157727 2.511187 10.493890 10.524520 27 C 8.144128 7.609811 2.482893 9.442490 8.977630 28 C 10.326906 10.156527 3.780587 11.685777 11.535619 29 C 9.465727 8.779359 3.762906 10.747308 10.137007 30 C 10.484857 9.992767 4.273870 11.806913 11.365622 31 C 11.831728 11.212123 5.702387 13.139245 12.575108 32 H 2.737902 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633522 5.471903 5.749080 34 H 2.893320 4.121859 4.800250 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568028 4.993850 36 H 3.346529 3.010270 5.347813 4.128535 3.849187 37 H 4.527167 4.637220 4.296695 5.489200 5.580191 38 H 4.022760 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803307 7.103979 4.406797 5.371739 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799102 4.891734 7.954057 6.368648 5.532801 45 H 9.238803 9.539176 2.745818 10.610351 10.881956 46 H 7.395896 6.665396 2.671192 8.646773 8.018318 47 H 11.250408 11.179497 4.655670 12.619089 12.558314 48 H 9.814894 8.872311 4.630204 11.040476 10.194971 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826025 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632855 7.949324 0.000000 26 C 8.828429 3.025231 11.105838 1.403814 9.022531 27 C 8.041629 3.778206 9.785991 1.403238 7.817427 28 C 9.876136 4.409236 12.213816 2.425990 9.857291 29 C 9.176701 4.960038 11.021598 2.426899 8.762384 30 C 10.039356 5.218966 12.181364 2.803782 9.743170 31 C 11.268964 6.623843 13.453293 4.232318 10.823945 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666686 3.871360 34 H 2.646680 4.615635 5.107840 6.067957 4.137770 35 H 6.411160 4.871916 5.726657 4.901799 6.528287 36 H 6.153643 5.781691 4.315390 6.398604 6.582582 37 H 7.009775 4.634396 5.932515 5.354963 7.593357 38 H 3.677002 5.670887 5.123914 5.636895 3.138651 39 H 4.687380 7.285904 3.372849 7.435451 4.275809 40 H 5.059319 8.515703 2.162761 9.990766 6.337130 41 H 5.779080 9.440016 2.145572 9.850987 5.538657 42 H 1.081144 6.945255 5.176469 8.215632 3.150730 43 H 7.614840 1.080596 9.826472 2.948715 8.471000 44 H 3.136871 8.480014 6.223238 8.510771 1.081498 45 H 8.942355 2.727344 11.341553 2.165877 9.362286 46 H 7.479956 4.044898 8.891467 2.147419 7.156051 47 H 10.703479 5.067723 13.198254 3.408812 10.743194 48 H 9.535078 5.902241 11.182566 3.410022 8.901905 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707900 5.028352 6.822357 6.262852 7.067352 34 H 7.066007 6.564325 8.294471 7.870216 8.655794 35 H 6.256892 4.668137 7.194354 5.858250 7.028488 36 H 7.707904 6.349589 8.765012 7.592244 8.719501 37 H 6.543164 5.512425 7.634144 6.767529 7.736754 38 H 6.934126 5.335495 7.797964 6.411000 7.574418 39 H 8.812257 7.056633 9.703349 8.133876 9.406229 40 H 11.149392 10.264008 12.389976 11.596265 12.600463 41 H 11.223367 9.518531 12.161470 10.600362 11.882891 42 H 9.150938 8.588444 10.278335 9.779173 10.570133 43 H 2.916671 4.325235 4.253690 5.325342 5.300321 44 H 9.581270 8.231434 10.303972 9.056151 10.066740 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387514 3.251303 0.000000 34 H 10.019301 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267543 4.749930 0.000000 36 H 9.998148 2.496626 4.717015 4.526610 1.776005 37 H 9.044160 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493569 39 H 10.556963 4.320252 4.530259 4.581014 3.546728 40 H 13.959461 4.494256 6.149639 4.650774 6.436851 41 H 13.029531 5.807208 6.601971 6.115735 5.556071 42 H 11.845503 4.914975 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666859 5.398418 5.927474 44 H 11.051114 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863121 7.048852 6.739119 46 H 4.596370 5.574223 4.595059 6.094949 3.779683 47 H 2.676302 8.956377 7.684077 9.112670 8.223836 48 H 2.676193 8.049178 6.786311 8.418515 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173004 4.713257 2.411310 0.000000 40 H 4.929331 6.131448 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187050 4.508346 5.357640 4.703170 43 H 6.815523 5.592640 6.667327 8.347180 9.355423 44 H 7.266688 8.339095 3.662640 4.659942 7.155294 45 H 8.033953 6.786158 7.429863 9.305700 11.177196 46 H 5.498479 4.863174 4.476378 6.057123 9.519924 47 H 9.759728 8.564840 8.809376 10.753037 13.285380 48 H 7.824529 7.156725 6.530094 8.121813 11.946787 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485543 7.610398 0.000000 44 H 5.806054 4.167960 9.290773 0.000000 45 H 11.653417 9.142827 2.248906 10.002638 0.000000 46 H 8.511193 8.086885 4.799165 7.547011 4.298550 47 H 13.206591 11.058695 4.699852 11.195279 2.451375 48 H 10.553510 10.223859 6.348142 9.081381 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794110728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3538. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000431 -0.000003147 -0.000002103 2 9 0.000000292 -0.000002300 -0.000000785 3 9 -0.000000170 0.000001457 -0.000000253 4 8 -0.000000192 0.000001476 0.000000597 5 7 -0.000000062 -0.000000996 0.000003039 6 7 0.000000075 -0.000000242 -0.000001357 7 7 -0.000000139 0.000000351 0.000003724 8 7 -0.000000035 -0.000001170 0.000005310 9 7 -0.000000306 0.000002379 0.000000027 10 6 -0.000000022 0.000000061 0.000000100 11 6 0.000000086 -0.000000372 -0.000001691 12 6 0.000000116 -0.000001362 0.000001306 13 6 -0.000000067 0.000000432 -0.000000008 14 6 -0.000000029 0.000001103 -0.000002863 15 6 0.000000187 -0.000001076 -0.000001648 16 6 0.000000086 -0.000000751 -0.000000470 17 6 -0.000000218 0.000002005 0.000000355 18 6 0.000000164 -0.000001210 -0.000001472 19 6 0.000000098 -0.000000447 -0.000000517 20 6 -0.000000298 0.000002375 0.000000240 21 6 0.000000107 -0.000001875 0.000003812 22 6 0.000000400 -0.000002839 -0.000001825 23 6 -0.000000124 0.000001127 -0.000000146 24 6 0.000000099 -0.000000462 -0.000001155 25 6 -0.000000214 0.000000322 0.000005078 26 6 0.000000197 -0.000001384 -0.000001245 27 6 -0.000000112 0.000001206 -0.000000738 28 6 0.000000107 -0.000000658 -0.000000928 29 6 -0.000000240 0.000001940 -0.000000434 30 6 -0.000000137 0.000001012 -0.000000537 31 6 -0.000000115 0.000001802 -0.000000271 32 1 0.000000235 -0.000001343 -0.000002140 33 1 0.000000130 -0.000001495 0.000001435 34 1 0.000000268 -0.000002490 0.000000858 35 1 -0.000000162 0.000002073 -0.000002440 36 1 -0.000000084 0.000001589 -0.000002918 37 1 0.000000053 0.000000727 -0.000004106 38 1 -0.000000241 0.000001554 0.000001801 39 1 -0.000000360 0.000002962 0.000000634 40 1 0.000000196 -0.000001418 -0.000000861 41 1 -0.000000440 0.000003603 0.000000502 42 1 0.000000261 -0.000003001 0.000003380 43 1 0.000000517 -0.000003833 -0.000001995 44 1 -0.000000344 0.000001202 0.000006071 45 1 0.000000365 -0.000002677 -0.000001563 46 1 -0.000000196 0.000001916 -0.000000646 47 1 0.000000204 -0.000001373 -0.000001037 48 1 -0.000000368 0.000003244 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001643 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 0.000000013 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= 6.82D-12 DEPred=-1.51D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.39715313D-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: 0.90893 0.09107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.667909D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712715 2.562052 2 9 0 -3.569345 -1.145721 1.730535 3 9 0 -7.009917 -1.112719 -1.440175 4 8 0 -0.873817 0.292698 -1.257329 5 7 0 -2.132561 2.040585 0.733034 6 7 0 1.550754 -1.017043 0.228918 7 7 0 -1.825375 2.744016 -0.379291 8 7 0 -3.487096 3.761017 0.754739 9 7 0 8.663335 0.924528 -1.671493 10 6 0 -1.561682 -0.208902 -0.138295 11 6 0 -0.886403 -1.561303 0.255631 12 6 0 -1.439522 0.801498 1.027118 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805043 -2.512131 -0.941759 15 6 0 0.478818 -1.382250 0.865495 16 6 0 -3.969024 -0.908909 0.460809 17 6 0 -3.519363 -0.240496 -1.770141 18 6 0 2.652608 -0.967572 1.054373 19 6 0 -5.304028 -1.136682 0.169131 20 6 0 -4.850819 -0.454915 -2.114220 21 6 0 -3.124133 2.658666 1.393086 22 6 0 2.404560 -1.314497 2.360299 23 6 0 -5.722121 -0.899994 -1.132123 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667987 3.763307 -0.322846 26 6 0 5.112974 -0.515773 1.274684 27 6 0 4.036592 -0.219791 -0.866609 28 6 0 6.325370 -0.133864 0.724841 29 6 0 5.244027 0.163715 -1.428408 30 6 0 6.398419 0.209049 -0.633947 31 6 0 7.646707 0.603377 -1.205785 32 1 0 -1.526324 -2.011771 1.020288 33 1 0 -0.381746 1.026957 1.184775 34 1 0 -1.860922 0.400205 1.948570 35 1 0 -0.152375 -2.098492 -1.711924 36 1 0 -1.796669 -2.676619 -1.370953 37 1 0 -0.403202 -3.478132 -0.625129 38 1 0 -1.073606 1.247780 -1.313404 39 1 0 -2.815781 0.099191 -2.521703 40 1 0 -5.988854 -1.485971 0.932584 41 1 0 -5.210553 -0.283216 -3.122440 42 1 0 -3.537377 2.281073 2.318032 43 1 0 3.087668 -1.359726 3.196364 44 1 0 -2.682495 4.530213 -1.085265 45 1 0 5.078434 -0.778143 2.326772 46 1 0 3.139433 -0.256378 -1.473961 47 1 0 7.217690 -0.099626 1.340649 48 1 0 5.299229 0.428846 -2.478927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074691 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130958 4.813526 7 N 5.929260 4.756348 6.548234 2.772250 1.351461 8 N 7.155202 5.003500 6.401658 4.786113 2.189776 9 N 9.352502 12.864609 15.806793 9.567027 11.116596 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671441 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661282 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845185 6.111467 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139850 5.872821 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141735 5.201622 6.621363 25 C 7.071411 5.396979 6.623928 4.017142 2.090296 26 C 4.702048 8.717069 12.437495 6.550296 7.702345 27 C 4.977345 8.090289 11.097372 4.952516 6.762145 28 C 6.077176 9.997032 13.545307 7.479254 8.732977 29 C 6.294782 9.453522 12.320251 6.121595 7.912555 30 C 6.766916 10.333562 13.497428 7.299385 8.831806 31 C 8.191442 11.725235 14.758610 8.526342 10.072670 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269216 3.896045 7.443200 2.597141 2.072888 34 H 3.415765 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943074 6.933360 2.538686 5.199127 36 H 4.784629 3.886548 5.443210 3.111497 5.176060 37 H 3.822172 4.584077 7.064572 3.852314 5.940668 38 H 5.207307 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476937 6.140072 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185406 6.699321 44 H 8.004494 6.397770 7.120058 4.610581 3.131596 45 H 4.432604 8.676099 12.666100 7.030062 7.904662 46 H 4.910275 7.487818 10.185469 4.056425 6.159609 47 H 6.775010 10.844651 14.532176 8.507402 9.611290 48 H 7.118727 9.942355 12.448715 6.294230 8.255053 6 7 8 9 10 6 N 0.000000 7 N 5.090553 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613807 10.723495 12.710832 0.000000 10 C 3.236541 2.974447 4.501664 10.401265 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589703 2.429041 3.609086 10.457789 1.547261 13 C 4.676624 3.424646 4.417044 11.843399 1.535092 14 C 3.025814 5.383728 7.030213 10.099174 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941588 2.577641 17 C 5.505029 3.702886 4.731613 12.238673 2.548810 18 C 1.377645 5.990293 7.755340 6.865801 4.445028 19 C 6.856087 5.240382 5.256580 14.238107 3.867873 20 C 6.840060 4.732489 5.278707 13.591586 3.844895 21 C 6.059761 2.198949 1.324540 12.302166 3.606845 22 C 2.315221 6.470643 7.940420 7.774370 4.816263 23 C 7.400057 5.387967 5.502781 14.510724 4.332961 24 C 2.454968 6.712612 8.607665 5.395741 5.558480 25 C 6.399529 1.323683 1.353564 11.759097 4.127519 26 C 3.746239 7.842355 9.618860 4.833166 6.829474 27 C 2.831109 6.586674 8.664957 4.833638 5.645461 28 C 4.880871 8.714123 10.557248 3.511224 7.934496 29 C 4.216774 7.598358 9.692225 3.511351 6.936924 30 C 5.074218 8.609396 10.595675 2.591960 7.986461 31 C 6.468754 9.746064 11.737799 1.163423 9.305577 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970885 2.734713 4.159713 9.485897 2.161044 34 H 4.074964 3.303581 3.919787 11.141802 2.194439 35 H 2.799472 5.293838 7.179041 9.319711 2.834256 36 H 4.064360 5.510671 6.987078 11.066628 2.768446 37 H 3.256424 6.387342 7.988725 10.133132 3.502421 38 H 3.794133 1.917406 4.051976 9.748884 1.934172 39 H 5.280012 3.544846 4.959304 11.540110 2.710778 40 H 7.586879 6.078516 5.815608 15.075753 4.730490 41 H 7.581911 5.305510 5.861625 14.001737 4.714329 42 H 6.413349 3.228129 2.153288 12.907900 4.017075 43 H 3.359356 7.332394 8.683954 7.746089 5.836164 44 H 7.100671 2.103225 2.150503 11.919416 4.961067 45 H 4.111276 8.209200 9.820569 5.633535 7.105754 46 H 2.449961 5.903387 8.063340 5.652172 4.887406 47 H 5.847372 9.634392 11.394748 3.494536 8.903740 48 H 4.845005 7.780004 9.937780 3.494976 7.277182 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586041 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585583 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688176 8.337498 6.627291 4.732190 27 C 5.224457 5.883626 7.089647 5.357415 4.124227 28 C 7.366641 7.826865 9.445987 7.699123 5.980002 29 C 6.587401 7.148860 8.359971 6.632363 5.509920 30 C 7.549445 8.033894 9.461550 7.706454 6.310486 31 C 8.923875 9.358668 10.762281 9.011559 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944148 6.408329 5.626688 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831407 8.593210 6.950203 4.863820 46 H 4.571835 5.323657 6.260994 4.574992 3.717461 47 H 8.306027 8.709629 10.421893 8.682961 6.876285 48 H 7.049861 7.605392 8.620306 6.947976 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828987 4.544741 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341652 7.251667 5.585754 5.076138 26 C 9.126863 9.157727 2.511187 10.493888 10.524520 27 C 8.144127 7.609812 2.482893 9.442490 8.977632 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465727 8.779360 3.762906 10.747308 10.137009 30 C 10.484856 9.992768 4.273870 11.806913 11.365624 31 C 11.831727 11.212124 5.702388 13.139244 12.575110 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103973 4.406799 5.371743 43 H 7.581781 8.340965 2.220628 8.923813 9.593777 44 H 5.799100 4.891734 7.954057 6.368646 5.532800 45 H 9.238800 9.539175 2.745818 10.610348 10.881955 46 H 7.395897 6.665398 2.671192 8.646775 8.018321 47 H 11.250406 11.179497 4.655670 12.619087 12.558314 48 H 9.814894 8.872314 4.630204 11.040477 10.194975 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826019 2.538496 9.812602 0.000000 25 C 2.091106 7.662512 5.632854 7.949321 0.000000 26 C 8.828421 3.025231 11.105837 1.403814 9.022526 27 C 8.041624 3.778206 9.785992 1.403238 7.817424 28 C 9.876127 4.409236 12.213816 2.425990 9.857284 29 C 9.176694 4.960038 11.021600 2.426899 8.762379 30 C 10.039347 5.218966 12.181365 2.803782 9.743164 31 C 11.268955 6.623843 13.453294 4.232318 10.823939 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824626 6.131946 4.666680 3.871360 34 H 2.646679 4.615632 5.107841 6.067951 4.137770 35 H 6.411161 4.871916 5.726660 4.901800 6.528287 36 H 6.153644 5.781691 4.315392 6.398605 6.582581 37 H 7.009776 4.634396 5.932516 5.354966 7.593357 38 H 3.677002 5.670890 5.123913 5.636895 3.138651 39 H 4.687383 7.285905 3.372849 7.435453 4.275811 40 H 5.059318 8.515701 2.162760 9.990765 6.337128 41 H 5.779082 9.440016 2.145572 9.850988 5.538657 42 H 1.081144 6.945252 5.176472 8.215624 3.150730 43 H 7.614838 1.080596 9.826471 2.948715 8.471002 44 H 3.136871 8.480016 6.223236 8.510769 1.081498 45 H 8.942345 2.727343 11.341552 2.165877 9.362280 46 H 7.479953 4.044898 8.891469 2.147419 7.156050 47 H 10.703468 5.067723 13.198253 3.408812 10.743187 48 H 9.535072 5.902241 11.182569 3.410022 8.901901 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707893 5.028346 6.822349 6.262846 7.067345 34 H 7.066000 6.564320 8.294463 7.870210 8.655787 35 H 6.256894 4.668138 7.194356 5.858252 7.028491 36 H 7.707906 6.349590 8.765014 7.592246 8.719503 37 H 6.543169 5.512428 7.634148 6.767533 7.736758 38 H 6.934125 5.335496 7.797963 6.411000 7.574417 39 H 8.812258 7.056635 9.703350 8.133878 9.406231 40 H 11.149389 10.264008 12.389974 11.596265 12.600462 41 H 11.223368 9.518533 12.161471 10.600365 11.882893 42 H 9.150928 8.588437 10.278324 9.779165 10.570123 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581267 8.231432 10.303967 9.056148 10.066735 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387506 3.251305 0.000000 34 H 10.019294 2.606011 1.778809 0.000000 35 H 8.269338 3.059451 4.267541 4.749930 0.000000 36 H 9.998150 2.496627 4.717015 4.526611 1.776005 37 H 9.044165 2.473664 4.855105 4.877537 1.774104 38 H 8.744753 4.034321 2.601602 3.461029 3.493569 39 H 10.556965 4.320250 4.530259 4.581015 3.546729 40 H 13.959460 4.494255 6.149639 4.650774 6.436854 41 H 13.029534 5.807206 6.601972 6.115736 5.556073 42 H 11.845492 4.914975 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666860 5.398416 5.927474 44 H 11.051108 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863115 7.048845 6.739121 46 H 4.596370 5.574223 4.595054 6.094946 3.779684 47 H 2.676302 8.956378 7.684069 9.112661 8.223839 48 H 2.676193 8.049179 6.786304 8.418510 6.057699 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357643 4.703171 43 H 6.815522 5.592640 6.667331 8.347181 9.355420 44 H 7.266687 8.339095 3.662641 4.659943 7.155292 45 H 8.033955 6.786162 7.429862 9.305700 11.177193 46 H 5.498480 4.863176 4.476379 6.057125 9.519925 47 H 9.759731 8.564845 8.809375 10.753038 13.285378 48 H 7.824531 7.156728 6.530094 8.121816 11.946788 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485544 7.610395 0.000000 44 H 5.806054 4.167960 9.290776 0.000000 45 H 11.653417 9.142816 2.248906 10.002633 0.000000 46 H 8.511196 8.086882 4.799165 7.547011 4.298550 47 H 13.206592 11.058683 4.699852 11.195273 2.451375 48 H 10.553514 10.223853 6.348142 9.081378 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795007374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2481. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3160 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3019 261. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000421 -0.000003168 -0.000002006 2 9 0.000000303 -0.000002311 -0.000000751 3 9 -0.000000140 0.000001459 -0.000000248 4 8 -0.000000193 0.000001501 0.000000608 5 7 0.000000034 -0.000000919 0.000002784 6 7 0.000000210 -0.000000236 -0.000001308 7 7 -0.000000229 0.000000407 0.000003818 8 7 -0.000000178 -0.000001032 0.000005318 9 7 -0.000000291 0.000002383 0.000000017 10 6 -0.000000003 0.000000126 0.000000059 11 6 0.000000068 -0.000000401 -0.000001713 12 6 0.000000102 -0.000001329 0.000001321 13 6 -0.000000018 0.000000432 0.000000000 14 6 -0.000000034 0.000001094 -0.000002863 15 6 0.000000216 -0.000001039 -0.000001684 16 6 0.000000083 -0.000000761 -0.000000437 17 6 -0.000000284 0.000002015 0.000000278 18 6 0.000000146 -0.000001211 -0.000001533 19 6 0.000000041 -0.000000457 -0.000000545 20 6 -0.000000278 0.000002373 0.000000274 21 6 0.000000104 -0.000001957 0.000003901 22 6 0.000000411 -0.000002798 -0.000001914 23 6 -0.000000117 0.000001133 -0.000000188 24 6 0.000000089 -0.000000471 -0.000001129 25 6 0.000000005 0.000000111 0.000005024 26 6 0.000000090 -0.000001402 -0.000001284 27 6 -0.000000144 0.000001182 -0.000000619 28 6 0.000000097 -0.000000705 -0.000000802 29 6 -0.000000345 0.000001947 -0.000000515 30 6 -0.000000161 0.000001002 -0.000000533 31 6 -0.000000008 0.000001832 -0.000000316 32 1 0.000000213 -0.000001351 -0.000002123 33 1 0.000000128 -0.000001511 0.000001435 34 1 0.000000255 -0.000002518 0.000000896 35 1 -0.000000156 0.000002080 -0.000002444 36 1 -0.000000088 0.000001588 -0.000002918 37 1 0.000000055 0.000000727 -0.000004101 38 1 -0.000000235 0.000001536 0.000001812 39 1 -0.000000371 0.000002963 0.000000651 40 1 0.000000197 -0.000001422 -0.000000853 41 1 -0.000000429 0.000003601 0.000000525 42 1 0.000000215 -0.000003025 0.000003445 43 1 0.000000495 -0.000003832 -0.000002002 44 1 -0.000000361 0.000001228 0.000006074 45 1 0.000000382 -0.000002676 -0.000001590 46 1 -0.000000176 0.000001930 -0.000000648 47 1 0.000000231 -0.000001375 -0.000001042 48 1 -0.000000351 0.000003256 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-8.63874384D-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= 5.24893245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003206 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 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2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 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-3.14123 D102 0.00152 -0.00000 0.00000 0.00001 0.00001 0.00153 D103 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D112 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? 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=-4.372601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712704 2.562064 2 9 0 -3.569348 -1.145715 1.730538 3 9 0 -7.009913 -1.112731 -1.440180 4 8 0 -0.873814 0.292693 -1.257326 5 7 0 -2.132563 2.040589 0.733025 6 7 0 1.550754 -1.017042 0.228926 7 7 0 -1.825371 2.744015 -0.379302 8 7 0 -3.487099 3.761020 0.754715 9 7 0 8.663328 0.924534 -1.671502 10 6 0 -1.561681 -0.208902 -0.138292 11 6 0 -0.886403 -1.561301 0.255643 12 6 0 -1.439525 0.801504 1.027116 13 6 0 -3.038332 -0.457156 -0.476493 14 6 0 -0.805043 -2.512136 -0.941742 15 6 0 0.478818 -1.382245 0.865506 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519358 -0.240504 -1.770141 18 6 0 2.652609 -0.967570 1.054379 19 6 0 -5.304027 -1.136685 0.169130 20 6 0 -4.850813 -0.454926 -2.114223 21 6 0 -3.124139 2.658672 1.393068 22 6 0 2.404562 -1.314488 2.360307 23 6 0 -5.722117 -0.900002 -1.132126 24 6 0 3.949587 -0.565400 0.490620 25 6 0 -2.667983 3.763307 -0.322866 26 6 0 5.112988 -0.515832 1.274670 27 6 0 4.036576 -0.219732 -0.866592 28 6 0 6.325382 -0.133922 0.724824 29 6 0 5.244009 0.163776 -1.428393 30 6 0 6.398415 0.209052 -0.633949 31 6 0 7.646702 0.603382 -1.205790 32 1 0 -1.526324 -2.011765 1.020302 33 1 0 -0.381749 1.026963 1.184776 34 1 0 -1.860928 0.400215 1.948569 35 1 0 -0.152375 -2.098501 -1.711909 36 1 0 -1.796669 -2.676628 -1.370935 37 1 0 -0.403200 -3.478135 -0.625106 38 1 0 -1.073602 1.247775 -1.313406 39 1 0 -2.815776 0.099181 -2.521703 40 1 0 -5.988854 -1.485971 0.932583 41 1 0 -5.210546 -0.283232 -3.122445 42 1 0 -3.537388 2.281082 2.318014 43 1 0 3.087670 -1.359711 3.196372 44 1 0 -2.682488 4.530209 -1.085289 45 1 0 5.078462 -0.778254 2.326745 46 1 0 3.139406 -0.256275 -1.473930 47 1 0 7.217714 -0.099730 1.340618 48 1 0 5.299199 0.428953 -2.478902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753466 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074695 3.634820 6.201193 2.932761 0.000000 6 N 2.562363 5.337307 8.722390 3.130955 4.813527 7 N 5.929261 4.756352 6.548239 2.772250 1.351460 8 N 7.155208 5.003503 6.401658 4.786111 2.189776 9 N 9.352503 12.864609 15.806784 9.567018 11.116590 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671445 2.970288 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080388 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840275 3.023482 4.307279 16 C 5.229548 1.352045 3.591979 3.738472 3.485144 17 C 6.259293 3.616167 3.612980 2.747032 3.659567 18 C 2.537943 6.261124 9.980392 4.400898 5.661286 19 C 6.536955 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660826 21 C 5.958096 3.845186 6.111466 4.205521 1.341979 22 C 1.711924 6.009384 10.154642 5.139849 5.872827 23 C 7.498000 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642548 11.141732 5.201619 6.621366 25 C 7.071414 5.396982 6.623933 4.017141 2.090296 26 C 4.702049 8.717082 12.437501 6.550306 7.702381 27 C 4.977345 8.090278 11.097358 4.952492 6.762107 28 C 6.077177 9.997043 13.545309 7.479261 8.733006 29 C 6.294781 9.453512 12.320236 6.121572 7.912520 30 C 6.766916 10.333562 13.497422 7.299378 8.831803 31 C 8.191442 11.725235 14.758602 8.526334 10.072665 32 H 2.767060 2.329898 6.077169 3.305130 4.107508 33 H 3.269218 3.896045 7.443201 2.597142 2.072888 34 H 3.415772 2.314332 6.347020 3.356147 2.059651 35 H 4.385584 4.943071 6.933355 2.538687 5.199126 36 H 4.784628 3.886543 5.443205 3.111500 5.176060 37 H 3.822169 4.584074 7.064569 3.852314 5.940668 38 H 5.207306 4.606857 6.389668 0.977364 2.436766 39 H 6.469598 4.494351 4.497689 2.325363 3.850857 40 H 6.938583 2.570314 2.609957 5.841488 5.229477 41 H 8.361064 5.195079 2.599193 4.755796 5.453326 42 H 5.865799 3.476937 6.140067 4.881739 2.131563 43 H 2.446002 6.819850 11.113946 6.185404 6.699325 44 H 8.004495 6.397774 7.120065 4.610580 3.131595 45 H 4.432606 8.676123 12.666113 7.030084 7.904727 46 H 4.910273 7.487797 10.185447 4.056380 6.159537 47 H 6.775012 10.844668 14.532184 8.507416 9.611337 48 H 7.118726 9.942338 12.448693 6.294195 8.254994 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963210 2.254248 0.000000 9 N 7.613806 10.723483 12.710824 0.000000 10 C 3.236540 2.974448 4.501663 10.401260 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589705 2.429041 3.609086 10.457787 1.547261 13 C 4.676623 3.424649 4.417043 11.843393 1.535092 14 C 3.025814 5.383729 7.030212 10.099173 2.554001 15 C 1.299097 4.887213 6.495687 8.873772 2.558902 16 C 5.525705 4.317974 4.703921 12.941583 2.577641 17 C 5.505027 3.702889 4.731610 12.238663 2.548810 18 C 1.377645 5.990293 7.755345 6.865801 4.445029 19 C 6.856086 5.240388 5.256581 14.238102 3.867873 20 C 6.840058 4.732492 5.278705 13.591575 3.844895 21 C 6.059763 2.198949 1.324540 12.302162 3.606843 22 C 2.315221 6.470644 7.940427 7.774371 4.816265 23 C 7.400055 5.387972 5.502781 14.510716 4.332961 24 C 2.454967 6.712610 8.607668 5.395741 5.558480 25 C 6.399527 1.323683 1.353564 11.759084 4.127519 26 C 3.746238 7.842388 9.618904 4.833166 6.829486 27 C 2.831108 6.586628 8.664912 4.833638 5.645443 28 C 4.880870 8.714149 10.557284 3.511224 7.934505 29 C 4.216773 7.598313 9.692181 3.511352 6.936907 30 C 5.074217 8.609387 10.595672 2.591960 7.986458 31 C 6.468753 9.746053 11.737793 1.163423 9.305573 32 H 3.329288 4.966464 6.102476 10.940596 2.143339 33 H 2.970888 2.734712 4.159713 9.485896 2.161044 34 H 4.074968 3.303581 3.919787 11.141803 2.194438 35 H 2.799472 5.293838 7.179039 9.319710 2.834255 36 H 4.064360 5.510674 6.987077 11.066627 2.768447 37 H 3.256423 6.387343 7.988724 10.133132 3.502421 38 H 3.794130 1.917405 4.051974 9.748872 1.934172 39 H 5.280009 3.544846 4.959300 11.540098 2.710778 40 H 7.586878 6.078522 5.815611 15.075749 4.730490 41 H 7.581908 5.305513 5.861622 14.001724 4.714329 42 H 6.413353 3.228129 2.153288 12.907901 4.017073 43 H 3.359356 7.332393 8.683960 7.746091 5.836165 44 H 7.100668 2.103225 2.150503 11.919399 4.961067 45 H 4.111276 8.209262 9.820648 5.633536 7.105778 46 H 2.449959 5.903301 8.063255 5.652172 4.887371 47 H 5.847371 9.634437 11.394810 3.494536 8.903756 48 H 4.845004 7.779931 9.937704 3.494976 7.277155 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814219 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458242 5.915311 4.280834 2.221034 19 C 4.438827 4.407617 2.451930 4.833918 5.829797 20 C 4.749409 4.804531 2.442796 4.687759 6.176056 21 C 4.910130 2.533953 3.634694 6.129176 5.439543 22 C 3.914202 4.586047 6.197383 4.758093 2.438752 23 C 5.074185 5.089012 2.797976 5.178112 6.532587 24 C 4.943059 5.585587 7.055355 5.333662 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174472 6.688205 8.337508 6.627277 4.732189 27 C 5.224455 5.883599 7.089631 5.357428 4.124226 28 C 7.366640 7.826889 9.445993 7.699111 5.980001 29 C 6.587399 7.148836 8.359955 6.632373 5.509918 30 C 7.549444 8.033894 9.461545 7.706453 6.310485 31 C 8.923873 9.358667 10.762275 9.011557 7.720851 32 H 1.094130 2.814615 2.635028 2.149473 2.107333 33 H 2.795903 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191544 3.542460 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732651 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606961 6.468852 41 H 5.634106 5.711051 3.427801 5.397400 7.034233 42 H 5.103431 2.873429 3.944144 6.408327 5.626691 43 H 4.947907 5.465530 7.199476 5.797007 3.498508 44 H 6.490803 4.462114 5.036970 7.289721 6.982590 45 H 6.362565 6.831459 8.593230 6.950179 4.863821 46 H 4.571833 5.323602 6.260965 4.575021 3.717458 47 H 8.306026 8.709666 10.421906 8.682942 6.876284 48 H 7.049859 7.605350 8.620282 6.947995 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308981 6.828994 4.544741 4.997699 22 C 6.662971 7.301156 1.373800 8.015935 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810361 1.470278 9.276804 9.178478 25 C 4.912887 4.341652 7.251669 5.585759 5.076140 26 C 9.126874 9.157734 2.511187 10.493897 10.524526 27 C 8.144114 7.609795 2.482893 9.442478 8.977616 28 C 10.326912 10.156531 3.780587 11.685781 11.535622 29 C 9.465714 8.779342 3.762906 10.747295 10.136992 30 C 10.484853 9.992761 4.273870 11.806909 11.365616 31 C 11.831723 11.212116 5.702388 13.139240 12.575101 32 H 2.737902 3.859550 4.307549 3.970050 4.827134 33 H 4.140081 4.492505 3.633524 5.471903 5.749080 34 H 2.893320 4.121858 4.800253 4.169339 5.116342 35 H 4.550017 3.846053 4.098694 5.568027 4.993848 36 H 3.346528 3.010270 5.347812 4.128533 3.849186 37 H 4.527167 4.637220 4.296694 5.489199 5.580190 38 H 4.022761 2.899191 4.939514 5.077407 4.219932 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716391 4.803304 7.103983 4.406795 5.371736 43 H 7.581785 8.340966 2.220627 8.923817 9.593778 44 H 5.799104 4.891736 7.954057 6.368652 5.532804 45 H 9.238820 9.539191 2.745819 10.610366 10.881969 46 H 7.395873 6.665368 2.671191 8.646753 8.018294 47 H 11.250419 11.179506 4.655670 12.619099 12.558321 48 H 9.814873 8.872286 4.630204 11.040457 10.194949 21 22 23 24 25 21 C 0.000000 22 C 6.876634 0.000000 23 C 5.078411 8.855044 0.000000 24 C 7.826024 2.538496 9.812600 0.000000 25 C 2.091106 7.662515 5.632858 7.949320 0.000000 26 C 8.828462 3.025232 11.105843 1.403814 9.022564 27 C 8.041586 3.778205 9.785978 1.403238 7.817375 28 C 9.876162 4.409237 12.213819 2.425990 9.857315 29 C 9.176658 4.960038 11.021585 2.426899 8.762330 30 C 10.039347 5.218966 12.181359 2.803782 9.743156 31 C 11.268953 6.623844 13.453287 4.232318 10.823927 32 H 4.950247 4.211137 4.844961 5.688421 6.038123 33 H 3.197899 3.824631 6.131946 4.666685 3.871360 34 H 2.646680 4.615641 5.107840 6.067958 4.137770 35 H 6.411159 4.871914 5.726655 4.901798 6.528286 36 H 6.153642 5.781689 4.315388 6.398603 6.582582 37 H 7.009775 4.634391 5.932514 5.354963 7.593357 38 H 3.677001 5.670889 5.123915 5.636890 3.138650 39 H 4.687378 7.285905 3.372849 7.435448 4.275809 40 H 5.059319 8.515705 2.162760 9.990765 6.337133 41 H 5.779079 9.440017 2.145572 9.850984 5.538659 42 H 1.081144 6.945264 5.176467 8.215632 3.150730 43 H 7.614846 1.080596 9.826474 2.948716 8.471003 44 H 3.136871 8.480018 6.223242 8.510766 1.081498 45 H 8.942420 2.727346 11.341567 2.165877 9.362352 46 H 7.479879 4.044896 8.891446 2.147419 7.155959 47 H 10.703525 5.067724 13.198262 3.408812 10.743241 48 H 9.535010 5.902241 11.182546 3.410022 8.901819 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718203 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521070 8.394645 33 H 5.707927 5.028316 6.822377 6.262820 7.067346 34 H 7.066030 6.564299 8.294488 7.870191 8.655790 35 H 6.256880 4.668152 7.194343 5.858263 7.028489 36 H 7.707893 6.349601 8.765002 7.592255 8.719501 37 H 6.543143 5.512451 7.634127 6.767552 7.736757 38 H 6.934142 5.335460 7.797976 6.410966 7.574407 39 H 8.812263 7.056616 9.703352 8.133858 9.406222 40 H 11.149399 10.263997 12.389981 11.596254 12.600459 41 H 11.223371 9.518517 12.161472 10.600346 11.882884 42 H 9.150972 8.588405 10.278362 9.779135 10.570127 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581304 8.231378 10.303997 9.056093 10.066723 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387506 3.251303 0.000000 34 H 10.019296 2.606009 1.778809 0.000000 35 H 8.269337 3.059451 4.267543 4.749930 0.000000 36 H 9.998149 2.496626 4.717016 4.526609 1.776005 37 H 9.044164 2.473664 4.855105 4.877537 1.774104 38 H 8.744742 4.034321 2.601601 3.461029 3.493569 39 H 10.556954 4.320252 4.530260 4.581014 3.546728 40 H 13.959457 4.494255 6.149639 4.650774 6.436849 41 H 13.029523 5.807208 6.601972 6.115735 5.556069 42 H 11.845494 4.914974 3.579818 2.546501 6.846849 43 H 6.634572 5.142898 4.666863 5.398424 5.927472 44 H 11.051093 6.969050 4.766479 5.190001 7.122775 45 H 4.580784 6.844818 5.863174 7.048897 6.739098 46 H 4.596371 5.574224 4.594993 6.094901 3.779716 47 H 2.676302 8.956376 7.684111 9.112699 8.223820 48 H 2.676193 8.049179 6.786260 8.418476 6.057719 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713257 2.411311 0.000000 40 H 4.929328 6.131447 6.056199 4.951083 0.000000 41 H 4.522243 6.289251 4.767695 2.498410 4.300650 42 H 6.420072 7.187049 4.508345 5.357637 4.703169 43 H 6.815521 5.592637 6.667328 8.347181 9.355425 44 H 7.266689 8.339095 3.662640 4.659943 7.155298 45 H 8.033933 6.786118 7.429898 9.305715 11.177211 46 H 5.498504 4.863224 4.476312 6.057093 9.519905 47 H 9.759713 8.564813 8.809399 10.753046 13.285390 48 H 7.824548 7.156763 6.530041 8.121785 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242896 0.000000 43 H 10.485544 7.610406 0.000000 44 H 5.806057 4.167960 9.290775 0.000000 45 H 11.653428 9.142892 2.248910 10.002705 0.000000 46 H 8.511170 8.086816 4.799164 7.546915 4.298550 47 H 13.206598 11.058742 4.699855 11.195327 2.451375 48 H 10.553487 10.223797 6.348142 9.081287 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795917425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2845 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3663 2020. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000445 -0.000003115 -0.000002274 2 9 0.000000270 -0.000002283 -0.000000847 3 9 -0.000000212 0.000001453 -0.000000263 4 8 -0.000000183 0.000001457 0.000000594 5 7 -0.000000045 -0.000001213 0.000003297 6 7 -0.000000170 -0.000000288 -0.000001383 7 7 -0.000000022 0.000000276 0.000003647 8 7 0.000000194 -0.000001251 0.000005152 9 7 -0.000000325 0.000002373 0.000000041 10 6 -0.000000046 -0.000000016 0.000000126 11 6 0.000000132 -0.000000325 -0.000001612 12 6 0.000000138 -0.000001371 0.000001265 13 6 -0.000000130 0.000000438 -0.000000044 14 6 -0.000000020 0.000001105 -0.000002860 15 6 0.000000132 -0.000001121 -0.000001654 16 6 0.000000143 -0.000000751 -0.000000436 17 6 -0.000000149 0.000001999 0.000000434 18 6 0.000000223 -0.000001199 -0.000001363 19 6 0.000000152 -0.000000446 -0.000000463 20 6 -0.000000304 0.000002384 0.000000193 21 6 0.000000092 -0.000001693 0.000003618 22 6 0.000000401 -0.000002890 -0.000001702 23 6 -0.000000145 0.000001129 -0.000000150 24 6 0.000000124 -0.000000451 -0.000001160 25 6 -0.000000620 0.000000589 0.000005302 26 6 0.000000367 -0.000001357 -0.000001209 27 6 -0.000000066 0.000001245 -0.000000898 28 6 0.000000116 -0.000000600 -0.000001108 29 6 -0.000000062 0.000001933 -0.000000334 30 6 -0.000000112 0.000001016 -0.000000524 31 6 -0.000000291 0.000001754 -0.000000202 32 1 0.000000264 -0.000001328 -0.000002170 33 1 0.000000128 -0.000001481 0.000001433 34 1 0.000000270 -0.000002469 0.000000840 35 1 -0.000000166 0.000002069 -0.000002444 36 1 -0.000000079 0.000001589 -0.000002923 37 1 0.000000049 0.000000731 -0.000004117 38 1 -0.000000254 0.000001570 0.000001786 39 1 -0.000000353 0.000002967 0.000000625 40 1 0.000000184 -0.000001420 -0.000000862 41 1 -0.000000451 0.000003606 0.000000491 42 1 0.000000272 -0.000003018 0.000003394 43 1 0.000000546 -0.000003826 -0.000001987 44 1 -0.000000309 0.000001145 0.000006085 45 1 0.000000343 -0.000002674 -0.000001535 46 1 -0.000000239 0.000001898 -0.000000654 47 1 0.000000156 -0.000001372 -0.000001044 48 1 -0.000000387 0.000003232 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000052 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= -7.73D-12 DEPred=-4.37D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.48807584D-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: 0.28197 0.71803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002461 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 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1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 0.00000 2.11095 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0.00000 -0.00000 -0.72592 D7 1.39647 -0.00000 -0.00000 0.00000 -0.00000 1.39646 D8 3.11405 0.00000 0.00000 -0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 -0.00000 0.00000 -0.98100 D11 1.10625 0.00000 0.00000 -0.00000 0.00000 1.10625 D12 -3.11927 -0.00000 0.00000 -0.00000 0.00000 -3.11927 D13 2.12815 0.00000 0.00000 -0.00000 0.00000 2.12815 D14 -2.06779 0.00000 0.00000 -0.00000 0.00000 -2.06779 D15 -0.01012 -0.00000 0.00000 -0.00000 0.00000 -0.01012 D16 -0.00368 -0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D17 -3.13845 0.00000 0.00000 -0.00000 0.00000 -3.13845 D18 -3.11554 -0.00000 -0.00000 0.00000 -0.00000 -3.11554 D19 0.03288 0.00000 -0.00000 0.00000 -0.00000 0.03288 D20 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D21 -3.12062 -0.00000 -0.00000 0.00000 -0.00000 -3.12062 D22 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D23 -3.13730 0.00000 -0.00000 -0.00000 -0.00000 -3.13730 D24 0.00596 0.00000 0.00000 -0.00000 0.00000 0.00596 D25 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 0.00000 0.00000 -0.00000 0.00000 0.00680 D27 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 -0.00000 0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 -0.00000 -0.00000 -0.92507 D31 1.24619 0.00000 0.00000 -0.00000 0.00000 1.24619 D32 -2.98929 0.00000 0.00000 -0.00000 -0.00000 -2.98929 D33 -2.99515 0.00000 0.00000 -0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 -0.00000 0.00000 -0.82389 D35 1.22381 0.00000 0.00000 -0.00000 0.00000 1.22381 D36 1.17114 -0.00000 0.00000 -0.00000 -0.00000 1.17114 D37 -2.94078 0.00000 0.00000 -0.00000 0.00000 -2.94078 D38 -0.89308 -0.00000 0.00000 -0.00000 -0.00000 -0.89308 D39 1.15736 0.00000 0.00000 -0.00000 0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 0.00000 -3.02731 D42 -3.07515 -0.00000 0.00000 -0.00000 0.00000 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0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D86 3.13829 0.00000 -0.00000 0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D89 -3.12376 -0.00000 -0.00004 0.00000 -0.00004 -3.12380 D90 0.01811 -0.00000 -0.00004 0.00000 -0.00004 0.01807 D91 0.01643 -0.00000 -0.00004 0.00000 -0.00004 0.01639 D92 -3.12488 -0.00000 -0.00004 0.00000 -0.00004 -3.12492 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 -0.00000 0.00000 0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D105 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 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=-1.098479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712704 2.562058 2 9 0 -3.569347 -1.145723 1.730534 3 9 0 -7.009914 -1.112727 -1.440183 4 8 0 -0.873816 0.292701 -1.257325 5 7 0 -2.132566 2.040586 0.733035 6 7 0 1.550755 -1.017041 0.228920 7 7 0 -1.825377 2.744018 -0.379288 8 7 0 -3.487105 3.761016 0.754735 9 7 0 8.663336 0.924517 -1.671501 10 6 0 -1.561682 -0.208900 -0.138292 11 6 0 -0.886402 -1.561300 0.255636 12 6 0 -1.439527 0.801501 1.027120 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805041 -2.512129 -0.941753 15 6 0 0.478819 -1.382245 0.865499 16 6 0 -3.969024 -0.908912 0.460807 17 6 0 -3.519360 -0.240496 -1.770141 18 6 0 2.652609 -0.967568 1.054375 19 6 0 -5.304027 -1.136687 0.169127 20 6 0 -4.850815 -0.454918 -2.114223 21 6 0 -3.124142 2.658665 1.393083 22 6 0 2.404561 -1.314487 2.360302 23 6 0 -5.722118 -0.899998 -1.132128 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667990 3.763308 -0.322847 26 6 0 5.112979 -0.515788 1.274679 27 6 0 4.036589 -0.219778 -0.866606 28 6 0 6.325375 -0.133882 0.724834 29 6 0 5.244024 0.163726 -1.428407 30 6 0 6.398420 0.209044 -0.633951 31 6 0 7.646709 0.603369 -1.205791 32 1 0 -1.526322 -2.011768 1.020293 33 1 0 -0.381751 1.026961 1.184781 34 1 0 -1.860928 0.400207 1.948572 35 1 0 -0.152374 -2.098490 -1.711919 36 1 0 -1.796667 -2.676619 -1.370947 37 1 0 -0.403198 -3.478130 -0.625122 38 1 0 -1.073605 1.247783 -1.313400 39 1 0 -2.815778 0.099193 -2.521702 40 1 0 -5.988854 -1.485977 0.932578 41 1 0 -5.210547 -0.283219 -3.122444 42 1 0 -3.537389 2.281071 2.318027 43 1 0 3.087669 -1.359712 3.196368 44 1 0 -2.682497 4.530214 -1.085266 45 1 0 5.078443 -0.778170 2.326764 46 1 0 3.139427 -0.256353 -1.473954 47 1 0 7.217699 -0.099656 1.340638 48 1 0 5.299223 0.428866 -2.478923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610008 4.273436 6.297647 0.000000 5 N 5.074689 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337308 8.722391 3.130957 4.813531 7 N 5.929256 4.756350 6.548237 2.772250 1.351460 8 N 7.155201 5.003502 6.401657 4.786112 2.189776 9 N 9.352503 12.864613 15.806790 9.567026 11.116605 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080389 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229546 1.352045 3.591979 3.738472 3.485144 17 C 6.259291 3.616167 3.612980 2.747032 3.659566 18 C 2.537943 6.261124 9.980392 4.400898 5.661286 19 C 6.536954 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845185 6.111466 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139848 5.872822 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642549 11.141734 5.201621 6.621370 25 C 7.071408 5.396981 6.623930 4.017142 2.090296 26 C 4.702048 8.717076 12.437497 6.550298 7.702361 27 C 4.977345 8.090289 11.097367 4.952511 6.762143 28 C 6.077176 9.997039 13.545308 7.479256 8.732993 29 C 6.294782 9.453522 12.320246 6.121590 7.912555 30 C 6.766916 10.333566 13.497426 7.299384 8.831814 31 C 8.191442 11.725239 14.758608 8.526342 10.072679 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415765 2.314333 6.347021 3.356147 2.059651 35 H 4.385586 4.943071 6.933356 2.538687 5.199127 36 H 4.784630 3.886544 5.443206 3.111500 5.176060 37 H 3.822174 4.584074 7.064570 3.852314 5.940668 38 H 5.207303 4.606857 6.389666 0.977364 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850857 40 H 6.938582 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865791 3.476936 6.140068 4.881739 2.131563 43 H 2.446002 6.819848 11.113945 6.185403 6.699321 44 H 8.004490 6.397773 7.120062 4.610580 3.131596 45 H 4.432605 8.676109 12.666104 7.030067 7.904684 46 H 4.910274 7.487815 10.185462 4.056415 6.159598 47 H 6.775011 10.844659 14.532179 8.507406 9.611310 48 H 7.118726 9.942354 12.448708 6.294223 8.255048 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963213 2.254248 0.000000 9 N 7.613807 10.723502 12.710844 0.000000 10 C 3.236542 2.974448 4.501664 10.401267 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589708 2.429041 3.609086 10.457797 1.547261 13 C 4.676624 3.424648 4.417043 11.843400 1.535092 14 C 3.025813 5.383729 7.030212 10.099170 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525706 4.317972 4.703920 12.941589 2.577641 17 C 5.505028 3.702888 4.731610 12.238671 2.548810 18 C 1.377645 5.990294 7.755345 6.865801 4.445029 19 C 6.856087 5.240385 5.256580 14.238107 3.867873 20 C 6.840059 4.732491 5.278705 13.591582 3.844895 21 C 6.059766 2.198949 1.324540 12.302178 3.606844 22 C 2.315221 6.470641 7.940422 7.774370 4.816263 23 C 7.400057 5.387970 5.502780 14.510722 4.332961 24 C 2.454967 6.712615 8.607673 5.395741 5.558482 25 C 6.399532 1.323683 1.353564 11.759105 4.127519 26 C 3.746239 7.842367 9.618879 4.833166 6.829478 27 C 2.831109 6.586669 8.664954 4.833638 5.645458 28 C 4.880870 8.714135 10.557267 3.511224 7.934500 29 C 4.216773 7.598354 9.692224 3.511352 6.936922 30 C 5.074218 8.609401 10.595686 2.591960 7.986463 31 C 6.468754 9.746070 11.737810 1.163423 9.305579 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970891 2.734712 4.159713 9.485907 2.161044 34 H 4.074970 3.303581 3.919787 11.141812 2.194438 35 H 2.799471 5.293839 7.179040 9.319707 2.834255 36 H 4.064359 5.510674 6.987077 11.066625 2.768446 37 H 3.256421 6.387343 7.988724 10.133126 3.502421 38 H 3.794133 1.917406 4.051975 9.748885 1.934172 39 H 5.280010 3.544846 4.959301 11.540106 2.710778 40 H 7.586879 6.078519 5.815609 15.075754 4.730490 41 H 7.581909 5.305511 5.861622 14.001732 4.714329 42 H 6.413355 3.228129 2.153288 12.907915 4.017073 43 H 3.359356 7.332390 8.683955 7.746090 5.836163 44 H 7.100673 2.103225 2.150503 11.919423 4.961067 45 H 4.111276 8.209218 9.820595 5.633536 7.105761 46 H 2.449960 5.903372 8.063326 5.652172 4.887399 47 H 5.847372 9.634409 11.394774 3.494536 8.903746 48 H 4.845005 7.779995 9.937772 3.494976 7.277178 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814220 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458242 5.915311 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804531 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586043 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585589 7.055357 5.333661 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688188 8.337502 6.627286 4.732189 27 C 5.224457 5.883625 7.089644 5.357416 4.124227 28 C 7.366641 7.826878 9.445990 7.699118 5.980001 29 C 6.587400 7.148862 8.359968 6.632362 5.509919 30 C 7.549445 8.033902 9.461550 7.706451 6.310486 31 C 8.923874 9.358676 10.762281 9.011555 7.720852 32 H 1.094130 2.814615 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191545 3.542460 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606961 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408327 5.626691 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831425 8.593216 6.950195 4.863820 46 H 4.571834 5.323649 6.260988 4.574997 3.717460 47 H 8.306026 8.709645 10.421898 8.682954 6.876285 48 H 7.049860 7.605389 8.620301 6.947977 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308981 6.828993 4.544740 4.997699 22 C 6.662970 7.301155 1.373800 8.015934 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810363 1.470278 9.276805 9.178480 25 C 4.912886 4.341652 7.251670 5.585757 5.076138 26 C 9.126868 9.157728 2.511187 10.493892 10.524522 27 C 8.144125 7.609807 2.482893 9.442487 8.977627 28 C 10.326909 10.156529 3.780587 11.685779 11.535620 29 C 9.465725 8.779355 3.762906 10.747305 10.137003 30 C 10.484857 9.992766 4.273870 11.806913 11.365621 31 C 11.831729 11.212122 5.702388 13.139245 12.575107 32 H 2.737902 3.859550 4.307549 3.970051 4.827135 33 H 4.140081 4.492505 3.633524 5.471903 5.749080 34 H 2.893320 4.121859 4.800252 4.169340 5.116343 35 H 4.550017 3.846053 4.098694 5.568027 4.993849 36 H 3.346528 3.010270 5.347812 4.128534 3.849187 37 H 4.527167 4.637220 4.296694 5.489199 5.580191 38 H 4.022760 2.899190 4.939515 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803306 7.103981 4.406796 5.371738 43 H 7.581783 8.340964 2.220628 8.923816 9.593777 44 H 5.799102 4.891735 7.954058 6.368649 5.532802 45 H 9.238807 9.539180 2.745818 10.610355 10.881959 46 H 7.395892 6.665390 2.671192 8.646769 8.018312 47 H 11.250412 11.179499 4.655670 12.619092 12.558316 48 H 9.814890 8.872306 4.630204 11.040472 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826027 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632856 7.949326 0.000000 26 C 8.828439 3.025231 11.105839 1.403814 9.022541 27 C 8.041623 3.778205 9.785988 1.403238 7.817419 28 C 9.876146 4.409236 12.213817 2.425990 9.857300 29 C 9.176695 4.960038 11.021595 2.426899 8.762376 30 C 10.039358 5.218966 12.181363 2.803782 9.743171 31 C 11.268967 6.623843 13.453292 4.232318 10.823947 32 H 4.950247 4.211137 4.844962 5.688421 6.038123 33 H 3.197899 3.824626 6.131946 4.666688 3.871360 34 H 2.646679 4.615636 5.107840 6.067959 4.137770 35 H 6.411160 4.871916 5.726656 4.901798 6.528287 36 H 6.153642 5.781690 4.315389 6.398603 6.582582 37 H 7.009775 4.634395 5.932514 5.354962 7.593358 38 H 3.677002 5.670887 5.123914 5.636894 3.138651 39 H 4.687379 7.285904 3.372849 7.435450 4.275809 40 H 5.059318 8.515705 2.162760 9.990767 6.337131 41 H 5.779079 9.440016 2.145572 9.850986 5.538657 42 H 1.081144 6.945257 5.176467 8.215635 3.150730 43 H 7.614841 1.080596 9.826473 2.948715 8.470999 44 H 3.136871 8.480014 6.223239 8.510772 1.081498 45 H 8.942372 2.727344 11.341557 2.165877 9.362302 46 H 7.479942 4.044897 8.891462 2.147419 7.156034 47 H 10.703493 5.067723 13.198256 3.408812 10.743208 48 H 9.535068 5.902241 11.182562 3.410022 8.901891 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394645 33 H 5.707908 5.028347 6.822364 6.262849 7.067354 34 H 7.066015 6.564321 8.294477 7.870213 8.655796 35 H 6.256889 4.668139 7.194351 5.858252 7.028487 36 H 7.707901 6.349591 8.765009 7.592246 8.719500 37 H 6.543158 5.512429 7.634138 6.767532 7.736752 38 H 6.934130 5.335489 7.797968 6.410994 7.574417 39 H 8.812258 7.056629 9.703350 8.133872 9.406228 40 H 11.149394 10.264006 12.389978 11.596263 12.600463 41 H 11.223368 9.518527 12.161470 10.600358 11.882889 42 H 9.150949 8.588439 10.278345 9.779169 10.570136 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581280 8.231425 10.303981 9.056142 10.066741 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387516 3.251303 0.000000 34 H 10.019303 2.606009 1.778809 0.000000 35 H 8.269335 3.059451 4.267543 4.749930 0.000000 36 H 9.998147 2.496626 4.717016 4.526609 1.776005 37 H 9.044159 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493570 39 H 10.556961 4.320252 4.530259 4.581014 3.546728 40 H 13.959461 4.494256 6.149639 4.650774 6.436850 41 H 13.029529 5.807208 6.601972 6.115735 5.556069 42 H 11.845506 4.914974 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666859 5.398419 5.927474 44 H 11.051115 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863135 7.048864 6.739114 46 H 4.596371 5.574223 4.595047 6.094941 3.779689 47 H 2.676302 8.956377 7.684087 9.112679 8.223832 48 H 2.676193 8.049179 6.786303 8.418509 6.057700 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713257 2.411310 0.000000 40 H 4.929329 6.131448 6.056198 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420073 7.187049 4.508345 5.357639 4.703169 43 H 6.815522 5.592640 6.667326 8.347180 9.355424 44 H 7.266689 8.339095 3.662641 4.659942 7.155295 45 H 8.033948 6.786148 7.429871 9.305703 11.177201 46 H 5.498484 4.863183 4.476365 6.057116 9.519920 47 H 9.759724 8.564832 8.809383 10.753039 13.285384 48 H 7.824532 7.156731 6.530085 8.121807 11.946784 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485543 7.610400 0.000000 44 H 5.806055 4.167960 9.290772 0.000000 45 H 11.653419 9.142844 2.248907 10.002654 0.000000 46 H 8.511187 8.086873 4.799165 7.546993 4.298550 47 H 13.206593 11.058710 4.699853 11.195293 2.451375 48 H 10.553504 10.223850 6.348142 9.081365 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793847724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000444 -0.000003136 -0.000002147 2 9 0.000000299 -0.000002299 -0.000000786 3 9 -0.000000157 0.000001459 -0.000000246 4 8 -0.000000189 0.000001482 0.000000591 5 7 0.000000066 -0.000001070 0.000002955 6 7 0.000000029 -0.000000242 -0.000001372 7 7 -0.000000171 0.000000374 0.000003726 8 7 0.000000006 -0.000001086 0.000005184 9 7 -0.000000268 0.000002397 0.000000011 10 6 0.000000002 0.000000054 0.000000103 11 6 0.000000105 -0.000000354 -0.000001663 12 6 0.000000114 -0.000001359 0.000001306 13 6 -0.000000046 0.000000445 -0.000000024 14 6 -0.000000030 0.000001099 -0.000002855 15 6 0.000000154 -0.000001093 -0.000001637 16 6 0.000000086 -0.000000764 -0.000000416 17 6 -0.000000245 0.000002004 0.000000317 18 6 0.000000204 -0.000001215 -0.000001413 19 6 0.000000075 -0.000000446 -0.000000528 20 6 -0.000000299 0.000002370 0.000000255 21 6 0.000000064 -0.000001827 0.000003821 22 6 0.000000391 -0.000002847 -0.000001823 23 6 -0.000000123 0.000001137 -0.000000179 24 6 0.000000104 -0.000000467 -0.000001148 25 6 -0.000000274 0.000000283 0.000005186 26 6 0.000000244 -0.000001380 -0.000001257 27 6 -0.000000102 0.000001224 -0.000000767 28 6 0.000000115 -0.000000645 -0.000001023 29 6 -0.000000156 0.000001961 -0.000000394 30 6 -0.000000067 0.000001026 -0.000000535 31 6 -0.000000302 0.000001741 -0.000000191 32 1 0.000000232 -0.000001342 -0.000002148 33 1 0.000000123 -0.000001495 0.000001431 34 1 0.000000260 -0.000002497 0.000000873 35 1 -0.000000158 0.000002077 -0.000002448 36 1 -0.000000092 0.000001587 -0.000002925 37 1 0.000000052 0.000000728 -0.000004109 38 1 -0.000000245 0.000001554 0.000001805 39 1 -0.000000359 0.000002959 0.000000638 40 1 0.000000194 -0.000001417 -0.000000857 41 1 -0.000000435 0.000003602 0.000000513 42 1 0.000000234 -0.000003031 0.000003448 43 1 0.000000516 -0.000003831 -0.000002002 44 1 -0.000000339 0.000001181 0.000006084 45 1 0.000000361 -0.000002690 -0.000001558 46 1 -0.000000215 0.000001922 -0.000000648 47 1 0.000000178 -0.000001386 -0.000001047 48 1 -0.000000380 0.000003250 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 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 0.000000018 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= 3.18D-12 DEPred=-1.10D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.51210134D-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: 0.58502 0.41498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001787 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 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-0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 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 0.000018 0.000004 NO Predicted change in Energy=-4.547326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712725 2.562055 2 9 0 -3.569345 -1.145711 1.730540 3 9 0 -7.009919 -1.112718 -1.440168 4 8 0 -0.873816 0.292688 -1.257333 5 7 0 -2.132554 2.040586 0.733023 6 7 0 1.550752 -1.017045 0.228922 7 7 0 -1.825366 2.744011 -0.379306 8 7 0 -3.487084 3.761022 0.754721 9 7 0 8.663324 0.924553 -1.671489 10 6 0 -1.561681 -0.208906 -0.138296 11 6 0 -0.886404 -1.561307 0.255636 12 6 0 -1.439518 0.801499 1.027111 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805047 -2.512140 -0.941751 15 6 0 0.478816 -1.382255 0.865499 16 6 0 -3.969024 -0.908905 0.460814 17 6 0 -3.519363 -0.240504 -1.770140 18 6 0 2.652606 -0.967577 1.054376 19 6 0 -5.304029 -1.136676 0.169138 20 6 0 -4.850820 -0.454922 -2.114218 21 6 0 -3.124123 2.658673 1.393072 22 6 0 2.404560 -1.314505 2.360301 23 6 0 -5.722122 -0.899994 -1.132118 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667975 3.763305 -0.322865 26 6 0 5.112979 -0.515807 1.274678 27 6 0 4.036580 -0.219752 -0.866597 28 6 0 6.325373 -0.133892 0.724835 29 6 0 5.244013 0.163760 -1.428395 30 6 0 6.398413 0.209061 -0.633943 31 6 0 7.646699 0.603396 -1.205781 32 1 0 -1.526326 -2.011771 1.020294 33 1 0 -0.381741 1.026956 1.184767 34 1 0 -1.860918 0.400211 1.948566 35 1 0 -0.152377 -2.098505 -1.711917 36 1 0 -1.796673 -2.676627 -1.370945 37 1 0 -0.403207 -3.478141 -0.625116 38 1 0 -1.073603 1.247770 -1.313412 39 1 0 -2.815781 0.099178 -2.521704 40 1 0 -5.988855 -1.485960 0.932593 41 1 0 -5.210554 -0.283228 -3.122438 42 1 0 -3.537367 2.281086 2.318021 43 1 0 3.087669 -1.359735 3.196366 44 1 0 -2.682482 4.530207 -1.085288 45 1 0 5.078448 -0.778211 2.326758 46 1 0 3.139415 -0.256314 -1.473941 47 1 0 7.217699 -0.099680 1.340635 48 1 0 5.299207 0.428922 -2.478907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074700 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813520 7 N 5.929268 4.756348 6.548235 2.772250 1.351461 8 N 7.155212 5.003501 6.401660 4.786113 2.189777 9 N 9.352503 12.864602 15.806788 9.567017 11.116573 10 C 3.860812 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671449 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916592 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661278 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958098 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139854 5.872825 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141733 5.201619 6.621354 25 C 7.071420 5.396979 6.623930 4.017141 2.090296 26 C 4.702048 8.717071 12.437498 6.550302 7.702355 27 C 4.977345 8.090278 11.097365 4.952500 6.762109 28 C 6.077176 9.997033 13.545308 7.479257 8.732980 29 C 6.294781 9.453511 12.320243 6.121578 7.912518 30 C 6.766916 10.333556 13.497424 7.299378 8.831787 31 C 8.191442 11.725229 14.758606 8.526334 10.072649 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269226 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943075 6.933362 2.538685 5.199126 36 H 4.784626 3.886551 5.443211 3.111495 5.176060 37 H 3.822166 4.584078 7.064572 3.852313 5.940668 38 H 5.207313 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865799 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185410 6.699325 44 H 8.004503 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676108 12.666106 7.030076 7.904692 46 H 4.910274 7.487802 10.185458 4.056395 6.159553 47 H 6.775011 10.844654 14.532179 8.507409 9.611304 48 H 7.118726 9.942340 12.448704 6.294205 8.255000 6 7 8 9 10 6 N 0.000000 7 N 5.090546 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613806 10.723470 12.710801 0.000000 10 C 3.236538 2.974447 4.501665 10.401257 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589697 2.429041 3.609086 10.457772 1.547261 13 C 4.676622 3.424647 4.417045 11.843392 1.535092 14 C 3.025817 5.383727 7.030213 10.099179 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941581 2.577641 17 C 5.505028 3.702887 4.731614 12.238666 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856085 5.240383 5.256581 14.238101 3.867873 20 C 6.840059 4.732490 5.278709 13.591580 3.844895 21 C 6.059754 2.198949 1.324540 12.302139 3.606845 22 C 2.315221 6.470647 7.940424 7.774370 4.816265 23 C 7.400056 5.387968 5.502783 14.510719 4.332961 24 C 2.454967 6.712602 8.607654 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759067 4.127519 26 C 3.746239 7.842366 9.618872 4.833166 6.829478 27 C 2.831108 6.586635 8.664915 4.833638 5.645446 28 C 4.880870 8.714127 10.557251 3.511224 7.934497 29 C 4.216773 7.598316 9.692179 3.511352 6.936909 30 C 5.074218 8.609376 10.595653 2.591960 7.986454 31 C 6.468753 9.746041 11.737772 1.163423 9.305569 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970877 2.734713 4.159713 9.485878 2.161044 34 H 4.074958 3.303581 3.919787 11.141787 2.194438 35 H 2.799475 5.293837 7.179041 9.319716 2.834255 36 H 4.064362 5.510671 6.987079 11.066633 2.768446 37 H 3.256429 6.387342 7.988725 10.133144 3.502421 38 H 3.794130 1.917405 4.051975 9.748869 1.934172 39 H 5.280011 3.544846 4.959305 11.540103 2.710778 40 H 7.586877 6.078517 5.815610 15.075748 4.730490 41 H 7.581910 5.305511 5.861627 14.001732 4.714329 42 H 6.413343 3.228129 2.153288 12.907875 4.017075 43 H 3.359356 7.332399 8.683959 7.746090 5.836166 44 H 7.100664 2.103225 2.150503 11.919383 4.961067 45 H 4.111276 8.209231 9.820604 5.633536 7.105766 46 H 2.449960 5.903324 8.063275 5.652172 4.887381 47 H 5.847372 9.634408 11.394766 3.494536 8.903746 48 H 4.845005 7.779943 9.937713 3.494976 7.277161 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532587 24 C 4.943059 5.585576 7.055354 5.333666 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688183 8.337502 6.627286 4.732190 27 C 5.224457 5.883598 7.089636 5.357428 4.124227 28 C 7.366641 7.826867 9.445988 7.699120 5.980001 29 C 6.587400 7.148832 8.359959 6.632374 5.509919 30 C 7.549445 8.033881 9.461544 7.706459 6.310486 31 C 8.923874 9.358653 10.762274 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236813 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606966 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944148 6.408330 5.626688 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831430 8.593220 6.950191 4.863821 46 H 4.571834 5.323613 6.260976 4.575014 3.717459 47 H 8.306026 8.709640 10.421898 8.682954 6.876285 48 H 7.049860 7.605353 8.620289 6.947993 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828984 4.544742 4.997703 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341653 7.251664 5.585755 5.076139 26 C 9.126866 9.157731 2.511187 10.493891 10.524524 27 C 8.144117 7.609802 2.482893 9.442481 8.977624 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465716 8.779349 3.762906 10.747299 10.137000 30 C 10.484850 9.992763 4.273870 11.806908 11.365620 31 C 11.831721 11.212118 5.702388 13.139239 12.575105 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800242 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346534 3.010268 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803311 7.103970 4.406800 5.371744 43 H 7.581781 8.340967 2.220628 8.923814 9.593778 44 H 5.799101 4.891735 7.954054 6.368647 5.532802 45 H 9.238808 9.539185 2.745819 10.610355 10.881963 46 H 7.395881 6.665381 2.671192 8.646761 8.018307 47 H 11.250409 11.179501 4.655670 12.619090 12.558318 48 H 9.814879 8.872297 4.630204 11.040464 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826009 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632855 7.949311 0.000000 26 C 8.828431 3.025232 11.105840 1.403814 9.022538 27 C 8.041586 3.778206 9.785984 1.403238 7.817381 28 C 9.876130 4.409237 12.213817 2.425990 9.857289 29 C 9.176654 4.960038 11.021591 2.426899 8.762333 30 C 10.039327 5.218966 12.181360 2.803782 9.743142 31 C 11.268931 6.623843 13.453289 4.232318 10.823912 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197899 3.824630 6.131946 4.666671 3.871360 34 H 2.646680 4.615635 5.107841 6.067944 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528286 36 H 6.153645 5.781689 4.315393 6.398607 6.582581 37 H 7.009776 4.634393 5.932516 5.354971 7.593357 38 H 3.677002 5.670894 5.123913 5.636890 3.138650 39 H 4.687384 7.285907 3.372849 7.435451 4.275812 40 H 5.059319 8.515701 2.162760 9.990763 6.337129 41 H 5.779084 9.440018 2.145572 9.850987 5.538659 42 H 1.081144 6.945255 5.176473 8.215615 3.150730 43 H 7.614843 1.080596 9.826472 2.948716 8.471007 44 H 3.136871 8.480021 6.223237 8.510759 1.081498 45 H 8.942378 2.727345 11.341559 2.165877 9.362315 46 H 7.479895 4.044897 8.891457 2.147419 7.155983 47 H 10.703484 5.067724 13.198257 3.408812 10.743205 48 H 9.535015 5.902241 11.182556 3.410022 8.901833 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707902 5.028313 6.822352 6.262813 7.067329 34 H 7.066007 6.564295 8.294465 7.870185 8.655775 35 H 6.256889 4.668151 7.194353 5.858264 7.028495 36 H 7.707902 6.349601 8.765011 7.592257 8.719506 37 H 6.543160 5.512451 7.634144 6.767555 7.736767 38 H 6.934134 5.335469 7.797967 6.410973 7.574405 39 H 8.812262 7.056624 9.703352 8.133866 9.406226 40 H 11.149391 10.264000 12.389974 11.596256 12.600457 41 H 11.223371 9.518526 12.161473 10.600356 11.882890 42 H 9.150938 8.588402 10.278327 9.779128 10.570104 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581280 8.231387 10.303971 9.056098 10.066711 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387489 3.251305 0.000000 34 H 10.019280 2.606011 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526611 1.776005 37 H 9.044175 2.473664 4.855104 4.877538 1.774104 38 H 8.744739 4.034321 2.601602 3.461029 3.493568 39 H 10.556959 4.320249 4.530260 4.581015 3.546729 40 H 13.959454 4.494255 6.149639 4.650774 6.436856 41 H 13.029529 5.807205 6.601972 6.115736 5.556074 42 H 11.845470 4.914977 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666864 5.398419 5.927472 44 H 11.051079 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863142 7.048865 6.739109 46 H 4.596371 5.574224 4.595003 6.094908 3.779708 47 H 2.676302 8.956377 7.684081 9.112670 8.223831 48 H 2.676193 8.049180 6.786260 8.418476 6.057717 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929337 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767692 2.498410 4.300651 42 H 6.420078 7.187051 4.508346 5.357644 4.703173 43 H 6.815521 5.592637 6.667335 8.347184 9.355420 44 H 7.266686 8.339094 3.662640 4.659944 7.155293 45 H 8.033945 6.786142 7.429883 9.305710 11.177199 46 H 5.498498 4.863213 4.476333 6.057107 9.519913 47 H 9.759725 8.564834 8.809386 10.753043 13.285380 48 H 7.824547 7.156760 6.530054 8.121798 11.946776 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485545 7.610399 0.000000 44 H 5.806056 4.167960 9.290782 0.000000 45 H 11.653424 9.142847 2.248908 10.002670 0.000000 46 H 8.511184 8.086828 4.799165 7.546941 4.298550 47 H 13.206597 11.058697 4.699854 11.195292 2.451375 48 H 10.553501 10.223800 6.348142 9.081304 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797782542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1638 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000451 -0.000003155 -0.000002072 2 9 0.000000292 -0.000002304 -0.000000793 3 9 -0.000000167 0.000001457 -0.000000257 4 8 -0.000000188 0.000001492 0.000000606 5 7 -0.000000035 -0.000001012 0.000002933 6 7 0.000000057 -0.000000248 -0.000001396 7 7 -0.000000127 0.000000362 0.000003733 8 7 -0.000000046 -0.000001128 0.000005215 9 7 -0.000000217 0.000002411 -0.000000012 10 6 -0.000000021 0.000000114 0.000000051 11 6 0.000000134 -0.000000404 -0.000001652 12 6 0.000000123 -0.000001350 0.000001300 13 6 -0.000000060 0.000000418 0.000000043 14 6 -0.000000043 0.000001103 -0.000002854 15 6 0.000000183 -0.000001035 -0.000001648 16 6 0.000000127 -0.000000743 -0.000000457 17 6 -0.000000251 0.000002013 0.000000312 18 6 0.000000223 -0.000001222 -0.000001441 19 6 0.000000064 -0.000000457 -0.000000523 20 6 -0.000000266 0.000002387 0.000000237 21 6 0.000000097 -0.000001863 0.000003867 22 6 0.000000335 -0.000002824 -0.000001845 23 6 -0.000000128 0.000001119 -0.000000150 24 6 0.000000063 -0.000000466 -0.000001169 25 6 -0.000000219 0.000000287 0.000005161 26 6 0.000000257 -0.000001373 -0.000001218 27 6 -0.000000104 0.000001213 -0.000000754 28 6 0.000000135 -0.000000615 -0.000001078 29 6 -0.000000096 0.000001957 -0.000000390 30 6 -0.000000027 0.000001037 -0.000000575 31 6 -0.000000445 0.000001690 -0.000000125 32 1 0.000000227 -0.000001344 -0.000002150 33 1 0.000000124 -0.000001501 0.000001438 34 1 0.000000261 -0.000002499 0.000000881 35 1 -0.000000158 0.000002071 -0.000002451 36 1 -0.000000082 0.000001584 -0.000002923 37 1 0.000000054 0.000000726 -0.000004110 38 1 -0.000000234 0.000001544 0.000001805 39 1 -0.000000379 0.000002966 0.000000642 40 1 0.000000193 -0.000001423 -0.000000856 41 1 -0.000000436 0.000003604 0.000000516 42 1 0.000000235 -0.000003035 0.000003430 43 1 0.000000514 -0.000003832 -0.000001995 44 1 -0.000000333 0.000001196 0.000006070 45 1 0.000000351 -0.000002670 -0.000001564 46 1 -0.000000209 0.000001904 -0.000000653 47 1 0.000000164 -0.000001373 -0.000001029 48 1 -0.000000393 0.000003218 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 0.000000026 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= -1.46D-11 DEPred=-4.55D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.21194540D-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: 0.40945 0.59055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000946 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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-0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 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 0.000009 0.000004 NO Predicted change in Energy=-4.012232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712715 2.562056 2 9 0 -3.569346 -1.145717 1.730537 3 9 0 -7.009917 -1.112722 -1.440175 4 8 0 -0.873816 0.292694 -1.257329 5 7 0 -2.132560 2.040586 0.733029 6 7 0 1.550754 -1.017043 0.228921 7 7 0 -1.825372 2.744015 -0.379297 8 7 0 -3.487094 3.761019 0.754728 9 7 0 8.663330 0.924536 -1.671494 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561304 0.255635 12 6 0 -1.439522 0.801500 1.027116 13 6 0 -3.038333 -0.457154 -0.476493 14 6 0 -0.805044 -2.512134 -0.941753 15 6 0 0.478818 -1.382250 0.865499 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519361 -0.240500 -1.770141 18 6 0 2.652608 -0.967573 1.054375 19 6 0 -5.304028 -1.136681 0.169132 20 6 0 -4.850817 -0.454919 -2.114220 21 6 0 -3.124133 2.658669 1.393078 22 6 0 2.404561 -1.314496 2.360301 23 6 0 -5.722120 -0.899996 -1.132123 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667983 3.763307 -0.322856 26 6 0 5.112979 -0.515796 1.274679 27 6 0 4.036585 -0.219767 -0.866602 28 6 0 6.325374 -0.133886 0.724835 29 6 0 5.244019 0.163741 -1.428401 30 6 0 6.398417 0.209052 -0.633946 31 6 0 7.646704 0.603383 -1.205785 32 1 0 -1.526324 -2.011769 1.020293 33 1 0 -0.381746 1.026958 1.184773 34 1 0 -1.860923 0.400209 1.948569 35 1 0 -0.152375 -2.098497 -1.711919 36 1 0 -1.796670 -2.676623 -1.370947 37 1 0 -0.403203 -3.478135 -0.625120 38 1 0 -1.073604 1.247776 -1.313406 39 1 0 -2.815780 0.099186 -2.521703 40 1 0 -5.988854 -1.485969 0.932586 41 1 0 -5.210551 -0.283223 -3.122441 42 1 0 -3.537378 2.281078 2.318025 43 1 0 3.087669 -1.359724 3.196366 44 1 0 -2.682490 4.530211 -1.085277 45 1 0 5.078445 -0.778187 2.326762 46 1 0 3.139422 -0.256337 -1.473948 47 1 0 7.217698 -0.099665 1.340638 48 1 0 5.299216 0.428891 -2.478916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074694 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337305 8.722391 3.130957 4.813525 7 N 5.929262 4.756349 6.548235 2.772250 1.351461 8 N 7.155206 5.003501 6.401658 4.786112 2.189777 9 N 9.352502 12.864607 15.806789 9.567022 11.116589 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307279 16 C 5.229545 1.352045 3.591979 3.738472 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958093 3.845185 6.111467 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139851 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642546 11.141734 5.201620 6.621362 25 C 7.071414 5.396980 6.623930 4.017142 2.090296 26 C 4.702048 8.717073 12.437497 6.550300 7.702357 27 C 4.977345 8.090284 11.097367 4.952506 6.762127 28 C 6.077176 9.997035 13.545308 7.479256 8.732985 29 C 6.294782 9.453516 12.320245 6.121585 7.912537 30 C 6.766916 10.333560 13.497425 7.299381 8.831800 31 C 8.191442 11.725234 14.758607 8.526338 10.072664 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943073 6.933359 2.538686 5.199126 36 H 4.784628 3.886548 5.443209 3.111497 5.176060 37 H 3.822170 4.584076 7.064571 3.852314 5.940668 38 H 5.207308 4.606856 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865794 3.476937 6.140070 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185406 6.699323 44 H 8.004496 6.397771 7.120061 4.610580 3.131596 45 H 4.432605 8.676107 12.666104 7.030071 7.904686 46 H 4.910274 7.487809 10.185461 4.056407 6.159578 47 H 6.775011 10.844656 14.532179 8.507407 9.611305 48 H 7.118726 9.942347 12.448707 6.294215 8.255025 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723486 12.710822 0.000000 10 C 3.236540 2.974447 4.501664 10.401262 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457784 1.547261 13 C 4.676623 3.424647 4.417044 11.843396 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703920 12.941585 2.577641 17 C 5.505028 3.702887 4.731612 12.238669 2.548810 18 C 1.377645 5.990292 7.755340 6.865801 4.445028 19 C 6.856086 5.240384 5.256580 14.238104 3.867873 20 C 6.840059 4.732490 5.278706 13.591581 3.844895 21 C 6.059760 2.198949 1.324540 12.302158 3.606844 22 C 2.315221 6.470644 7.940423 7.774370 4.816264 23 C 7.400056 5.387969 5.502781 14.510721 4.332961 24 C 2.454967 6.712609 8.607663 5.395741 5.558480 25 C 6.399527 1.323683 1.353564 11.759086 4.127519 26 C 3.746239 7.842366 9.618874 4.833165 6.829478 27 C 2.831109 6.586653 8.664936 4.833638 5.645453 28 C 4.880870 8.714130 10.557258 3.511223 7.934498 29 C 4.216773 7.598337 9.692203 3.511351 6.936916 30 C 5.074218 8.609389 10.595669 2.591960 7.986459 31 C 6.468753 9.746056 11.737791 1.163423 9.305574 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485892 2.161044 34 H 4.074964 3.303581 3.919787 11.141798 2.194438 35 H 2.799473 5.293838 7.179041 9.319712 2.834255 36 H 4.064360 5.510672 6.987078 11.066629 2.768446 37 H 3.256425 6.387342 7.988724 10.133135 3.502421 38 H 3.794132 1.917406 4.051975 9.748877 1.934172 39 H 5.280011 3.544846 4.959303 11.540105 2.710778 40 H 7.586878 6.078518 5.815609 15.075751 4.730490 41 H 7.581910 5.305511 5.861624 14.001732 4.714329 42 H 6.413349 3.228129 2.153288 12.907894 4.017074 43 H 3.359356 7.332394 8.683957 7.746090 5.836164 44 H 7.100669 2.103225 2.150503 11.919403 4.961067 45 H 4.111276 8.209223 9.820597 5.633535 7.105763 46 H 2.449960 5.903350 8.063303 5.652172 4.887391 47 H 5.847372 9.634407 11.394768 3.494535 8.903745 48 H 4.845005 7.779971 9.937745 3.494976 7.277170 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586044 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688185 8.337501 6.627287 4.732190 27 C 5.224457 5.883612 7.089641 5.357422 4.124227 28 C 7.366641 7.826872 9.445989 7.699119 5.980001 29 C 6.587400 7.148848 8.359964 6.632368 5.509919 30 C 7.549445 8.033891 9.461547 7.706455 6.310486 31 C 8.923874 9.358664 10.762278 9.011559 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831426 8.593217 6.950194 4.863821 46 H 4.571834 5.323633 6.260983 4.575004 3.717460 47 H 8.306026 8.709641 10.421897 8.682955 6.876285 48 H 7.049860 7.605372 8.620296 6.947985 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308983 6.828988 4.544741 4.997701 22 C 6.662969 7.301156 1.373800 8.015933 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912885 4.341652 7.251667 5.585756 5.076139 26 C 9.126867 9.157729 2.511187 10.493891 10.524523 27 C 8.144121 7.609805 2.482893 9.442485 8.977626 28 C 10.326906 10.156529 3.780587 11.685777 11.535621 29 C 9.465721 8.779353 3.762906 10.747302 10.137002 30 C 10.484854 9.992765 4.273870 11.806911 11.365621 31 C 11.831724 11.212121 5.702387 13.139241 12.575106 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893320 4.121859 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568031 4.993852 36 H 3.346531 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803309 7.103975 4.406798 5.371741 43 H 7.581782 8.340966 2.220628 8.923815 9.593778 44 H 5.799101 4.891735 7.954056 6.368647 5.532802 45 H 9.238807 9.539182 2.745818 10.610354 10.881961 46 H 7.395887 6.665386 2.671192 8.646766 8.018311 47 H 11.250410 11.179500 4.655670 12.619090 12.558317 48 H 9.814885 8.872303 4.630204 11.040469 10.194965 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826018 2.538496 9.812601 0.000000 25 C 2.091106 7.662514 5.632855 7.949319 0.000000 26 C 8.828434 3.025231 11.105839 1.403814 9.022538 27 C 8.041606 3.778206 9.785987 1.403238 7.817401 28 C 9.876137 4.409236 12.213817 2.425990 9.857293 29 C 9.176676 4.960038 11.021594 2.426899 8.762356 30 C 10.039342 5.218966 12.181362 2.803782 9.743157 31 C 11.268949 6.623843 13.453291 4.232318 10.823929 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666679 3.871360 34 H 2.646680 4.615635 5.107841 6.067951 4.137770 35 H 6.411160 4.871915 5.726659 4.901800 6.528287 36 H 6.153644 5.781690 4.315391 6.398605 6.582581 37 H 7.009775 4.634394 5.932515 5.354967 7.593357 38 H 3.677002 5.670891 5.123913 5.636892 3.138651 39 H 4.687382 7.285906 3.372849 7.435451 4.275810 40 H 5.059319 8.515702 2.162760 9.990764 6.337129 41 H 5.779081 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945256 5.176470 8.215624 3.150730 43 H 7.614842 1.080596 9.826472 2.948716 8.471003 44 H 3.136871 8.480018 6.223238 8.510766 1.081498 45 H 8.942372 2.727344 11.341557 2.165877 9.362306 46 H 7.479921 4.044897 8.891460 2.147419 7.156011 47 H 10.703486 5.067723 13.198256 3.408812 10.743205 48 H 9.535043 5.902241 11.182560 3.410022 8.901864 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707904 5.028331 6.822357 6.262831 7.067341 34 H 7.066010 6.564309 8.294470 7.870200 8.655785 35 H 6.256889 4.668145 7.194352 5.858258 7.028491 36 H 7.707902 6.349596 8.765010 7.592251 8.719503 37 H 6.543160 5.512440 7.634142 6.767543 7.736760 38 H 6.934131 5.335480 7.797967 6.410985 7.574411 39 H 8.812260 7.056628 9.703351 8.133870 9.406227 40 H 11.149392 10.264003 12.389975 11.596260 12.600460 41 H 11.223369 9.518527 12.161472 10.600358 11.882890 42 H 9.150942 8.588421 10.278335 9.779149 10.570120 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581279 8.231408 10.303975 9.056122 10.066726 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387502 3.251304 0.000000 34 H 10.019291 2.606010 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749930 0.000000 36 H 9.998151 2.496627 4.717015 4.526610 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744747 4.034321 2.601601 3.461029 3.493569 39 H 10.556961 4.320250 4.530260 4.581015 3.546729 40 H 13.959457 4.494255 6.149639 4.650774 6.436853 41 H 13.029530 5.807206 6.601972 6.115736 5.556072 42 H 11.845487 4.914975 3.579817 2.546501 6.846851 43 H 6.634570 5.142897 4.666862 5.398419 5.927473 44 H 11.051097 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863136 7.048863 6.739112 46 H 4.596370 5.574224 4.595027 6.094926 3.779698 47 H 2.676302 8.956377 7.684082 9.112673 8.223832 48 H 2.676193 8.049179 6.786282 8.418493 6.057708 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357641 4.703171 43 H 6.815522 5.592639 6.667331 8.347182 9.355421 44 H 7.266687 8.339095 3.662640 4.659943 7.155294 45 H 8.033947 6.786146 7.429876 9.305707 11.177199 46 H 5.498490 4.863197 4.476351 6.057113 9.519917 47 H 9.759725 8.564834 8.809384 10.753041 13.285381 48 H 7.824539 7.156744 6.530071 8.121804 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610399 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653422 9.142843 2.248908 10.002660 0.000000 46 H 8.511187 8.086853 4.799165 7.546970 4.298550 47 H 13.206595 11.058701 4.699853 11.195291 2.451375 48 H 10.553504 10.223826 6.348142 9.081337 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796030373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.66D-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 0.000000441 -0.000003152 -0.000002098 2 9 0.000000289 -0.000002301 -0.000000787 3 9 -0.000000167 0.000001459 -0.000000252 4 8 -0.000000195 0.000001483 0.000000602 5 7 -0.000000008 -0.000001017 0.000002964 6 7 0.000000060 -0.000000234 -0.000001364 7 7 -0.000000156 0.000000340 0.000003752 8 7 -0.000000035 -0.000001109 0.000005251 9 7 -0.000000277 0.000002392 0.000000015 10 6 -0.000000022 0.000000085 0.000000083 11 6 0.000000107 -0.000000380 -0.000001679 12 6 0.000000111 -0.000001344 0.000001307 13 6 -0.000000058 0.000000430 -0.000000005 14 6 -0.000000033 0.000001103 -0.000002863 15 6 0.000000187 -0.000001070 -0.000001654 16 6 0.000000116 -0.000000751 -0.000000445 17 6 -0.000000235 0.000002006 0.000000335 18 6 0.000000198 -0.000001220 -0.000001445 19 6 0.000000071 -0.000000451 -0.000000519 20 6 -0.000000278 0.000002380 0.000000241 21 6 0.000000109 -0.000001872 0.000003821 22 6 0.000000381 -0.000002832 -0.000001844 23 6 -0.000000131 0.000001129 -0.000000161 24 6 0.000000083 -0.000000467 -0.000001146 25 6 -0.000000231 0.000000294 0.000005134 26 6 0.000000218 -0.000001386 -0.000001233 27 6 -0.000000120 0.000001211 -0.000000750 28 6 0.000000108 -0.000000653 -0.000000961 29 6 -0.000000204 0.000001952 -0.000000429 30 6 -0.000000091 0.000001025 -0.000000549 31 6 -0.000000205 0.000001771 -0.000000234 32 1 0.000000229 -0.000001343 -0.000002143 33 1 0.000000127 -0.000001500 0.000001436 34 1 0.000000266 -0.000002497 0.000000869 35 1 -0.000000161 0.000002072 -0.000002443 36 1 -0.000000084 0.000001588 -0.000002919 37 1 0.000000053 0.000000726 -0.000004107 38 1 -0.000000240 0.000001544 0.000001804 39 1 -0.000000367 0.000002960 0.000000639 40 1 0.000000192 -0.000001418 -0.000000855 41 1 -0.000000438 0.000003601 0.000000510 42 1 0.000000243 -0.000003020 0.000003421 43 1 0.000000514 -0.000003833 -0.000001999 44 1 -0.000000341 0.000001202 0.000006067 45 1 0.000000362 -0.000002684 -0.000001570 46 1 -0.000000203 0.000001918 -0.000000646 47 1 0.000000193 -0.000001382 -0.000001034 48 1 -0.000000380 0.000003246 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 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= 1.59D-11 DEPred=-4.01D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.10787872D-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: 0.80995 0.19005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 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0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 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1.12341 D44 -0.97663 -0.00000 -0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 -0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 0.00000 -0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04684 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 -0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 -0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 -0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92646 0.00000 0.00000 0.00000 0.00000 1.92646 D64 -1.24649 0.00000 0.00000 0.00000 0.00000 -1.24649 D65 -2.17325 0.00000 0.00000 0.00000 0.00000 -2.17325 D66 0.93699 0.00000 0.00000 0.00000 0.00000 0.93699 D67 -0.11122 0.00000 0.00000 0.00000 0.00000 -0.11122 D68 2.99902 0.00000 0.00000 0.00000 0.00000 2.99902 D69 -0.00128 -0.00000 -0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 -0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12380 0.00000 0.00000 -0.00000 0.00000 -3.12380 D90 0.01808 0.00000 0.00000 -0.00000 0.00000 0.01808 D91 0.01640 0.00000 0.00000 -0.00000 0.00000 0.01640 D92 -3.12492 0.00000 0.00000 -0.00000 0.00000 -3.12491 D93 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D112 -0.00079 0.00000 -0.00000 0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.972915D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712721 2.562055 2 9 0 -3.569345 -1.145714 1.730538 3 9 0 -7.009918 -1.112719 -1.440170 4 8 0 -0.873816 0.292691 -1.257332 5 7 0 -2.132556 2.040586 0.733027 6 7 0 1.550753 -1.017045 0.228921 7 7 0 -1.825369 2.744013 -0.379301 8 7 0 -3.487088 3.761020 0.754726 9 7 0 8.663327 0.924545 -1.671491 10 6 0 -1.561681 -0.208905 -0.138296 11 6 0 -0.886404 -1.561306 0.255635 12 6 0 -1.439519 0.801499 1.027113 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805045 -2.512137 -0.941753 15 6 0 0.478817 -1.382253 0.865498 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519362 -0.240501 -1.770140 18 6 0 2.652607 -0.967575 1.054375 19 6 0 -5.304028 -1.136679 0.169135 20 6 0 -4.850819 -0.454920 -2.114219 21 6 0 -3.124127 2.658671 1.393076 22 6 0 2.404560 -1.314502 2.360300 23 6 0 -5.722121 -0.899994 -1.132120 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667979 3.763306 -0.322859 26 6 0 5.112978 -0.515798 1.274679 27 6 0 4.036583 -0.219763 -0.866600 28 6 0 6.325372 -0.133885 0.724836 29 6 0 5.244017 0.163747 -1.428399 30 6 0 6.398415 0.209057 -0.633944 31 6 0 7.646701 0.603390 -1.205782 32 1 0 -1.526325 -2.011771 1.020293 33 1 0 -0.381743 1.026957 1.184770 34 1 0 -1.860920 0.400209 1.948567 35 1 0 -0.152376 -2.098501 -1.711919 36 1 0 -1.796671 -2.676625 -1.370947 37 1 0 -0.403205 -3.478138 -0.625120 38 1 0 -1.073604 1.247773 -1.313410 39 1 0 -2.815781 0.099182 -2.521704 40 1 0 -5.988854 -1.485964 0.932590 41 1 0 -5.210553 -0.283225 -3.122439 42 1 0 -3.537371 2.281082 2.318024 43 1 0 3.087669 -1.359731 3.196365 44 1 0 -2.682486 4.530209 -1.085281 45 1 0 5.078444 -0.778193 2.326761 46 1 0 3.139420 -0.256332 -1.473947 47 1 0 7.217697 -0.099666 1.340639 48 1 0 5.299213 0.428900 -2.478913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074697 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337304 8.722391 3.130956 4.813522 7 N 5.929265 4.756348 6.548235 2.772250 1.351461 8 N 7.155209 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864604 15.806789 9.567020 11.116580 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671446 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139852 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141733 5.201620 6.621357 25 C 7.071417 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717071 12.437497 6.550300 7.702354 27 C 4.977345 8.090281 11.097367 4.952504 6.762120 28 C 6.077176 9.997033 13.545307 7.479256 8.732981 29 C 6.294782 9.453514 12.320245 6.121583 7.912529 30 C 6.766916 10.333558 13.497425 7.299380 8.831793 31 C 8.191442 11.725231 14.758607 8.526336 10.072656 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269222 3.896045 7.443201 2.597141 2.072888 34 H 3.415771 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943075 6.933361 2.538686 5.199126 36 H 4.784627 3.886550 5.443210 3.111496 5.176060 37 H 3.822168 4.584077 7.064572 3.852313 5.940668 38 H 5.207311 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325362 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865796 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185408 6.699324 44 H 8.004499 6.397771 7.120060 4.610580 3.131596 45 H 4.432605 8.676106 12.666104 7.030072 7.904684 46 H 4.910274 7.487807 10.185461 4.056404 6.159569 47 H 6.775011 10.844654 14.532179 8.507407 9.611301 48 H 7.118726 9.942344 12.448707 6.294212 8.255016 6 7 8 9 10 6 N 0.000000 7 N 5.090549 0.000000 8 N 6.963204 2.254247 0.000000 9 N 7.613806 10.723477 12.710811 0.000000 10 C 3.236539 2.974447 4.501665 10.401259 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589699 2.429041 3.609086 10.457778 1.547261 13 C 4.676623 3.424647 4.417045 11.843394 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317970 4.703921 12.941583 2.577641 17 C 5.505028 3.702887 4.731614 12.238668 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240383 5.256581 14.238103 3.867873 20 C 6.840059 4.732490 5.278708 13.591581 3.844895 21 C 6.059756 2.198949 1.324540 12.302148 3.606845 22 C 2.315221 6.470646 7.940423 7.774370 4.816264 23 C 7.400056 5.387968 5.502783 14.510720 4.332961 24 C 2.454967 6.712606 8.607658 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759076 4.127519 26 C 3.746239 7.842364 9.618870 4.833165 6.829477 27 C 2.831108 6.586646 8.664927 4.833638 5.645450 28 C 4.880870 8.714126 10.557252 3.511223 7.934497 29 C 4.216773 7.598329 9.692193 3.511351 6.936913 30 C 5.074218 8.609382 10.595660 2.591960 7.986456 31 C 6.468753 9.746048 11.737780 1.163423 9.305571 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970880 2.734713 4.159713 9.485885 2.161044 34 H 4.074960 3.303581 3.919787 11.141792 2.194438 35 H 2.799474 5.293837 7.179041 9.319714 2.834255 36 H 4.064361 5.510671 6.987079 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133140 3.502421 38 H 3.794131 1.917405 4.051975 9.748873 1.934172 39 H 5.280011 3.544846 4.959305 11.540105 2.710778 40 H 7.586878 6.078517 5.815610 15.075749 4.730490 41 H 7.581910 5.305511 5.861626 14.001733 4.714329 42 H 6.413345 3.228129 2.153288 12.907884 4.017075 43 H 3.359356 7.332397 8.683958 7.746090 5.836165 44 H 7.100666 2.103225 2.150503 11.919393 4.961067 45 H 4.111276 8.209223 9.820595 5.633535 7.105763 46 H 2.449960 5.903342 8.063294 5.652172 4.887388 47 H 5.847372 9.634404 11.394762 3.494535 8.903744 48 H 4.845005 7.779961 9.937733 3.494976 7.277167 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586044 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688182 8.337501 6.627288 4.732190 27 C 5.224457 5.883606 7.089639 5.357424 4.124227 28 C 7.366641 7.826868 9.445988 7.699121 5.980001 29 C 6.587400 7.148841 8.359963 6.632371 5.509919 30 C 7.549445 8.033885 9.461546 7.706457 6.310486 31 C 8.923874 9.358658 10.762276 9.011562 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831424 8.593217 6.950194 4.863821 46 H 4.571834 5.323626 6.260981 4.575007 3.717460 47 H 8.306026 8.709638 10.421897 8.682956 6.876285 48 H 7.049860 7.605364 8.620294 6.947988 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828985 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276803 9.178480 25 C 4.912884 4.341653 7.251665 5.585756 5.076139 26 C 9.126865 9.157730 2.511187 10.493890 10.524523 27 C 8.144120 7.609805 2.482893 9.442484 8.977626 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465719 8.779352 3.762906 10.747301 10.137002 30 C 10.484852 9.992765 4.273870 11.806909 11.365621 31 C 11.831722 11.212120 5.702387 13.139240 12.575106 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893320 4.121860 4.800244 4.169340 5.116343 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103971 4.406800 5.371743 43 H 7.581781 8.340966 2.220628 8.923814 9.593778 44 H 5.799101 4.891735 7.954055 6.368647 5.532802 45 H 9.238806 9.539182 2.745819 10.610353 10.881961 46 H 7.395885 6.665385 2.671192 8.646765 8.018310 47 H 11.250409 11.179500 4.655670 12.619089 12.558317 48 H 9.814883 8.872302 4.630204 11.040468 10.194964 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826012 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949315 0.000000 26 C 8.828429 3.025231 11.105839 1.403814 9.022535 27 C 8.041597 3.778206 9.785986 1.403238 7.817394 28 C 9.876130 4.409236 12.213817 2.425990 9.857288 29 C 9.176666 4.960038 11.021593 2.426899 8.762347 30 C 10.039334 5.218966 12.181362 2.803782 9.743149 31 C 11.268939 6.623843 13.453290 4.232318 10.823920 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666674 3.871360 34 H 2.646680 4.615634 5.107841 6.067947 4.137770 35 H 6.411161 4.871914 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634393 5.932516 5.354969 7.593357 38 H 3.677002 5.670893 5.123913 5.636891 3.138651 39 H 4.687383 7.285906 3.372849 7.435451 4.275812 40 H 5.059319 8.515701 2.162760 9.990763 6.337129 41 H 5.779084 9.440017 2.145572 9.850987 5.538659 42 H 1.081144 6.945254 5.176473 8.215618 3.150730 43 H 7.614842 1.080596 9.826472 2.948716 8.471005 44 H 3.136871 8.480019 6.223238 8.510762 1.081498 45 H 8.942370 2.727344 11.341557 2.165877 9.362306 46 H 7.479912 4.044897 8.891460 2.147419 7.156002 47 H 10.703480 5.067723 13.198256 3.408812 10.743201 48 H 9.535032 5.902241 11.182559 3.410022 8.901852 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707901 5.028323 6.822352 6.262823 7.067335 34 H 7.066006 6.564303 8.294465 7.870193 8.655779 35 H 6.256890 4.668147 7.194353 5.858260 7.028493 36 H 7.707903 6.349598 8.765011 7.592253 8.719505 37 H 6.543162 5.512444 7.634144 6.767548 7.736764 38 H 6.934131 5.335477 7.797966 6.410980 7.574408 39 H 8.812261 7.056627 9.703351 8.133869 9.406227 40 H 11.149391 10.264002 12.389974 11.596259 12.600459 41 H 11.223370 9.518528 12.161472 10.600358 11.882890 42 H 9.150936 8.588413 10.278328 9.779139 10.570111 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581276 8.231400 10.303971 9.056113 10.066718 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387494 3.251305 0.000000 34 H 10.019284 2.606011 1.778809 0.000000 35 H 8.269341 3.059450 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717014 4.526611 1.776005 37 H 9.044171 2.473664 4.855104 4.877537 1.774104 38 H 8.744743 4.034321 2.601602 3.461029 3.493568 39 H 10.556960 4.320250 4.530260 4.581015 3.546729 40 H 13.959456 4.494255 6.149639 4.650774 6.436855 41 H 13.029530 5.807205 6.601972 6.115736 5.556073 42 H 11.845477 4.914976 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666863 5.398418 5.927472 44 H 11.051088 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863135 7.048861 6.739112 46 H 4.596370 5.574224 4.595018 6.094919 3.779701 47 H 2.676302 8.956377 7.684078 9.112669 8.223833 48 H 2.676193 8.049179 6.786273 8.418486 6.057711 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420078 7.187051 4.508346 5.357643 4.703172 43 H 6.815521 5.592638 6.667333 8.347183 9.355420 44 H 7.266687 8.339095 3.662640 4.659944 7.155293 45 H 8.033947 6.786147 7.429877 9.305708 11.177198 46 H 5.498493 4.863202 4.476346 6.057112 9.519916 47 H 9.759726 8.564837 8.809383 10.753042 13.285380 48 H 7.824542 7.156750 6.530065 8.121803 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485545 7.610398 0.000000 44 H 5.806056 4.167960 9.290779 0.000000 45 H 11.653422 9.142839 2.248908 10.002660 0.000000 46 H 8.511187 8.086844 4.799165 7.546961 4.298550 47 H 13.206595 11.058695 4.699853 11.195287 2.451375 48 H 10.553504 10.223815 6.348142 9.081325 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796898278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3586 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000441 -0.000003152 -0.000002069 2 9 0.000000294 -0.000002304 -0.000000782 3 9 -0.000000154 0.000001458 -0.000000249 4 8 -0.000000196 0.000001496 0.000000603 5 7 0.000000050 -0.000000988 0.000002845 6 7 0.000000112 -0.000000240 -0.000001353 7 7 -0.000000203 0.000000356 0.000003817 8 7 -0.000000099 -0.000001041 0.000005236 9 7 -0.000000266 0.000002393 0.000000009 10 6 -0.000000012 0.000000110 0.000000070 11 6 0.000000095 -0.000000392 -0.000001688 12 6 0.000000096 -0.000001319 0.000001315 13 6 -0.000000038 0.000000431 -0.000000004 14 6 -0.000000034 0.000001097 -0.000002862 15 6 0.000000189 -0.000001062 -0.000001661 16 6 0.000000106 -0.000000759 -0.000000420 17 6 -0.000000262 0.000002010 0.000000303 18 6 0.000000175 -0.000001219 -0.000001457 19 6 0.000000057 -0.000000455 -0.000000532 20 6 -0.000000280 0.000002377 0.000000258 21 6 0.000000118 -0.000001923 0.000003861 22 6 0.000000394 -0.000002819 -0.000001870 23 6 -0.000000123 0.000001133 -0.000000181 24 6 0.000000081 -0.000000470 -0.000001134 25 6 -0.000000144 0.000000215 0.000005109 26 6 0.000000195 -0.000001383 -0.000001249 27 6 -0.000000123 0.000001204 -0.000000720 28 6 0.000000107 -0.000000658 -0.000000942 29 6 -0.000000215 0.000001950 -0.000000444 30 6 -0.000000091 0.000001021 -0.000000549 31 6 -0.000000211 0.000001770 -0.000000229 32 1 0.000000220 -0.000001346 -0.000002136 33 1 0.000000127 -0.000001507 0.000001436 34 1 0.000000261 -0.000002509 0.000000883 35 1 -0.000000157 0.000002077 -0.000002446 36 1 -0.000000088 0.000001588 -0.000002920 37 1 0.000000054 0.000000727 -0.000004104 38 1 -0.000000237 0.000001536 0.000001809 39 1 -0.000000369 0.000002963 0.000000644 40 1 0.000000194 -0.000001422 -0.000000854 41 1 -0.000000434 0.000003602 0.000000518 42 1 0.000000222 -0.000003028 0.000003447 43 1 0.000000506 -0.000003831 -0.000002004 44 1 -0.000000349 0.000001209 0.000006075 45 1 0.000000364 -0.000002677 -0.000001574 46 1 -0.000000197 0.000001918 -0.000000649 47 1 0.000000196 -0.000001377 -0.000001037 48 1 -0.000000375 0.000003241 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000009 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 Trust test= 0.00D+00 RLast= 8.20D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.76556088D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.24893241D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.701677D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712709 2.562054 2 9 0 -3.569346 -1.145724 1.730533 3 9 0 -7.009915 -1.112723 -1.440180 4 8 0 -0.873816 0.292702 -1.257326 5 7 0 -2.132565 2.040585 0.733037 6 7 0 1.550755 -1.017042 0.228918 7 7 0 -1.825377 2.744018 -0.379287 8 7 0 -3.487102 3.761016 0.754741 9 7 0 8.663337 0.924519 -1.671498 10 6 0 -1.561682 -0.208900 -0.138294 11 6 0 -0.886402 -1.561301 0.255633 12 6 0 -1.439525 0.801499 1.027120 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805042 -2.512129 -0.941758 15 6 0 0.478819 -1.382247 0.865496 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519361 -0.240494 -1.770141 18 6 0 2.652608 -0.967570 1.054373 19 6 0 -5.304027 -1.136685 0.169128 20 6 0 -4.850817 -0.454915 -2.114222 21 6 0 -3.124139 2.658665 1.393087 22 6 0 2.404561 -1.314491 2.360300 23 6 0 -5.722119 -0.899996 -1.132126 24 6 0 3.949588 -0.565400 0.490616 25 6 0 -2.667990 3.763308 -0.322843 26 6 0 5.112975 -0.515773 1.274683 27 6 0 4.036593 -0.219792 -0.866610 28 6 0 6.325371 -0.133867 0.724839 29 6 0 5.244028 0.163711 -1.428410 30 6 0 6.398421 0.209044 -0.633949 31 6 0 7.646709 0.603370 -1.205788 32 1 0 -1.526323 -2.011770 1.020289 33 1 0 -0.381749 1.026959 1.184779 34 1 0 -1.860926 0.400204 1.948571 35 1 0 -0.152374 -2.098489 -1.711923 36 1 0 -1.796668 -2.676618 -1.370952 37 1 0 -0.403199 -3.478130 -0.625128 38 1 0 -1.073606 1.247783 -1.313400 39 1 0 -2.815780 0.099195 -2.521702 40 1 0 -5.988853 -1.485976 0.932580 41 1 0 -5.210550 -0.283215 -3.122442 42 1 0 -3.537384 2.281070 2.318032 43 1 0 3.087669 -1.359719 3.196365 44 1 0 -2.682498 4.530215 -1.085261 45 1 0 5.078436 -0.778142 2.326771 46 1 0 3.139434 -0.256379 -1.473961 47 1 0 7.217692 -0.099629 1.340646 48 1 0 5.299230 0.428840 -2.478929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074688 3.634819 6.201191 2.932762 0.000000 6 N 2.562362 5.337307 8.722392 3.130958 4.813530 7 N 5.929256 4.756349 6.548235 2.772250 1.351460 8 N 7.155200 5.003501 6.401657 4.786113 2.189777 9 N 9.352502 12.864612 15.806792 9.567028 11.116604 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661284 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958087 3.845185 6.111466 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139848 5.872821 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141735 5.201622 6.621368 25 C 7.071408 5.396980 6.623929 4.017142 2.090296 26 C 4.702048 8.717072 12.437496 6.550296 7.702350 27 C 4.977345 8.090291 11.097371 4.952517 6.762151 28 C 6.077176 9.997035 13.545307 7.479254 8.732983 29 C 6.294782 9.453524 12.320250 6.121596 7.912562 30 C 6.766916 10.333564 13.497428 7.299386 8.831812 31 C 8.191442 11.725238 14.758610 8.526343 10.072677 32 H 2.767060 2.329899 6.077169 3.305130 4.107508 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415764 2.314332 6.347021 3.356147 2.059651 35 H 4.385585 4.943072 6.933358 2.538687 5.199127 36 H 4.784630 3.886546 5.443208 3.111498 5.176060 37 H 3.822174 4.584075 7.064571 3.852314 5.940668 38 H 5.207304 4.606857 6.389666 0.977364 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476937 6.140070 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185404 6.699320 44 H 8.004490 6.397772 7.120060 4.610581 3.131596 45 H 4.432604 8.676102 12.666101 7.030062 7.904666 46 H 4.910275 7.487820 10.185468 4.056427 6.159615 47 H 6.775011 10.844654 14.532177 8.507402 9.611296 48 H 7.118727 9.942357 12.448714 6.294231 8.255060 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723502 12.710842 0.000000 10 C 3.236542 2.974447 4.501664 10.401268 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589707 2.429041 3.609086 10.457795 1.547261 13 C 4.676624 3.424647 4.417044 11.843400 1.535092 14 C 3.025813 5.383729 7.030213 10.099171 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703920 12.941589 2.577641 17 C 5.505029 3.702887 4.731612 12.238673 2.548810 18 C 1.377645 5.990294 7.755343 6.865801 4.445029 19 C 6.856087 5.240384 5.256580 14.238108 3.867873 20 C 6.840059 4.732489 5.278706 13.591585 3.844895 21 C 6.059764 2.198949 1.324540 12.302175 3.606844 22 C 2.315221 6.470641 7.940420 7.774370 4.816262 23 C 7.400057 5.387968 5.502781 14.510724 4.332961 24 C 2.454968 6.712615 8.607670 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759105 4.127519 26 C 3.746239 7.842358 9.618866 4.833165 6.829475 27 C 2.831109 6.586679 8.664963 4.833638 5.645462 28 C 4.880871 8.714127 10.557255 3.511223 7.934497 29 C 4.216774 7.598364 9.692233 3.511351 6.936926 30 C 5.074218 8.609401 10.595684 2.591960 7.986463 31 C 6.468754 9.746071 11.737808 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970889 2.734713 4.159713 9.485905 2.161044 34 H 4.074968 3.303581 3.919787 11.141809 2.194438 35 H 2.799471 5.293839 7.179041 9.319709 2.834255 36 H 4.064359 5.510673 6.987078 11.066626 2.768446 37 H 3.256422 6.387343 7.988724 10.133128 3.502421 38 H 3.794134 1.917406 4.051975 9.748887 1.934172 39 H 5.280011 3.544845 4.959302 11.540109 2.710778 40 H 7.586879 6.078518 5.815609 15.075755 4.730490 41 H 7.581910 5.305510 5.861623 14.001735 4.714329 42 H 6.413353 3.228129 2.153288 12.907911 4.017074 43 H 3.359356 7.332391 8.683954 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919424 4.961067 45 H 4.111276 8.209202 9.820574 5.633535 7.105755 46 H 2.449960 5.903392 8.063346 5.652172 4.887408 47 H 5.847372 9.634396 11.394756 3.494536 8.903742 48 H 4.845005 7.780011 9.937788 3.494976 7.277184 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586041 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585587 7.055357 5.333662 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688180 8.337499 6.627290 4.732190 27 C 5.224457 5.883631 7.089648 5.357413 4.124227 28 C 7.366641 7.826870 9.445988 7.699121 5.980002 29 C 6.587400 7.148866 8.359972 6.632360 5.509920 30 C 7.549445 8.033900 9.461551 7.706452 6.310486 31 C 8.923875 9.358674 10.762282 9.011556 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092923 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465525 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831411 8.593211 6.950202 4.863820 46 H 4.571834 5.323662 6.260995 4.574990 3.717461 47 H 8.306027 8.709634 10.421894 8.682959 6.876285 48 H 7.049861 7.605398 8.620307 6.947973 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308983 6.828991 4.544741 4.997700 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912885 4.341652 7.251669 5.585756 5.076138 26 C 9.126865 9.157727 2.511187 10.493890 10.524520 27 C 8.144128 7.609812 2.482893 9.442490 8.977631 28 C 10.326906 10.156528 3.780587 11.685777 11.535620 29 C 9.465728 8.779360 3.762906 10.747308 10.137008 30 C 10.484857 9.992768 4.273870 11.806914 11.365623 31 C 11.831729 11.212124 5.702387 13.139245 12.575109 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633522 5.471903 5.749080 34 H 2.893321 4.121859 4.800249 4.169340 5.116343 35 H 4.550019 3.846055 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637220 4.296696 5.489200 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803308 7.103978 4.406798 5.371740 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799101 4.891735 7.954058 6.368647 5.532801 45 H 9.238802 9.539176 2.745818 10.610350 10.881955 46 H 7.395898 6.665397 2.671192 8.646775 8.018320 47 H 11.250408 11.179497 4.655670 12.619088 12.558314 48 H 9.814895 8.872313 4.630204 11.040477 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826024 2.538496 9.812603 0.000000 25 C 2.091106 7.662511 5.632855 7.949325 0.000000 26 C 8.828427 3.025231 11.105838 1.403814 9.022530 27 C 8.041630 3.778206 9.785992 1.403238 7.817429 28 C 9.876135 4.409236 12.213816 2.425990 9.857290 29 C 9.176702 4.960038 11.021599 2.426899 8.762386 30 C 10.039355 5.218966 12.181365 2.803782 9.743171 31 C 11.268964 6.623843 13.453294 4.232318 10.823946 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824625 6.131946 4.666685 3.871360 34 H 2.646679 4.615634 5.107840 6.067956 4.137770 35 H 6.411161 4.871916 5.726658 4.901799 6.528287 36 H 6.153643 5.781691 4.315390 6.398604 6.582582 37 H 7.009775 4.634396 5.932515 5.354963 7.593358 38 H 3.677002 5.670888 5.123914 5.636895 3.138651 39 H 4.687381 7.285904 3.372849 7.435452 4.275810 40 H 5.059318 8.515703 2.162760 9.990766 6.337129 41 H 5.779081 9.440016 2.145572 9.850987 5.538657 42 H 1.081144 6.945254 5.176470 8.215631 3.150730 43 H 7.614839 1.080596 9.826472 2.948715 8.471000 44 H 3.136871 8.480014 6.223238 8.510772 1.081498 45 H 8.942351 2.727343 11.341553 2.165877 9.362283 46 H 7.479959 4.044898 8.891469 2.147419 7.156055 47 H 10.703476 5.067723 13.198254 3.408812 10.743192 48 H 9.535081 5.902241 11.182568 3.410022 8.901909 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707898 5.028353 6.822355 6.262853 7.067352 34 H 7.066006 6.564325 8.294469 7.870216 8.655793 35 H 6.256893 4.668136 7.194354 5.858250 7.028489 36 H 7.707905 6.349589 8.765012 7.592244 8.719501 37 H 6.543166 5.512425 7.634145 6.767529 7.736754 38 H 6.934125 5.335497 7.797964 6.411002 7.574419 39 H 8.812257 7.056634 9.703349 8.133877 9.406230 40 H 11.149391 10.264009 12.389975 11.596266 12.600463 41 H 11.223367 9.518532 12.161470 10.600363 11.882892 42 H 9.150935 8.588445 10.278333 9.779174 10.570133 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581269 8.231437 10.303971 9.056154 10.066741 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387514 3.251304 0.000000 34 H 10.019300 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267543 4.749930 0.000000 36 H 9.998148 2.496626 4.717015 4.526610 1.776005 37 H 9.044160 2.473664 4.855105 4.877537 1.774104 38 H 8.744755 4.034321 2.601601 3.461029 3.493569 39 H 10.556964 4.320251 4.530259 4.581014 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436852 41 H 13.029532 5.807207 6.601972 6.115736 5.556071 42 H 11.845502 4.914975 3.579817 2.546501 6.846851 43 H 6.634570 5.142897 4.666859 5.398417 5.927474 44 H 11.051115 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844820 5.863119 7.048849 6.739120 46 H 4.596370 5.574223 4.595061 6.094951 3.779681 47 H 2.676302 8.956377 7.684074 9.112667 8.223837 48 H 2.676193 8.049178 6.786312 8.418516 6.057696 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929331 6.131449 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703170 43 H 6.815523 5.592641 6.667328 8.347180 9.355422 44 H 7.266688 8.339095 3.662641 4.659943 7.155294 45 H 8.033954 6.786160 7.429862 9.305700 11.177195 46 H 5.498478 4.863172 4.476381 6.057125 9.519925 47 H 9.759729 8.564842 8.809376 10.753037 13.285380 48 H 7.824529 7.156724 6.530097 8.121815 11.946788 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485543 7.610396 0.000000 44 H 5.806055 4.167960 9.290773 0.000000 45 H 11.653416 9.142823 2.248906 10.002635 0.000000 46 H 8.511195 8.086888 4.799165 7.547016 4.298550 47 H 13.206592 11.058692 4.699852 11.195277 2.451375 48 H 10.553512 10.223861 6.348142 9.081385 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793974329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2416 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000434 -0.000003129 -0.000002187 2 9 0.000000291 -0.000002297 -0.000000801 3 9 -0.000000179 0.000001456 -0.000000254 4 8 -0.000000185 0.000001469 0.000000596 5 7 -0.000000036 -0.000001111 0.000003127 6 7 -0.000000047 -0.000000249 -0.000001372 7 7 -0.000000078 0.000000385 0.000003598 8 7 0.000000080 -0.000001225 0.000005229 9 7 -0.000000322 0.000002376 0.000000034 10 6 -0.000000016 0.000000025 0.000000099 11 6 0.000000137 -0.000000356 -0.000001646 12 6 0.000000153 -0.000001422 0.000001295 13 6 -0.000000072 0.000000447 -0.000000008 14 6 -0.000000028 0.000001118 -0.000002853 15 6 0.000000137 -0.000001096 -0.000001632 16 6 0.000000107 -0.000000747 -0.000000445 17 6 -0.000000212 0.000002001 0.000000358 18 6 0.000000258 -0.000001209 -0.000001428 19 6 0.000000097 -0.000000447 -0.000000508 20 6 -0.000000291 0.000002379 0.000000228 21 6 0.000000016 -0.000001714 0.000003773 22 6 0.000000379 -0.000002854 -0.000001788 23 6 -0.000000133 0.000001129 -0.000000150 24 6 0.000000114 -0.000000459 -0.000001167 25 6 -0.000000375 0.000000386 0.000005219 26 6 0.000000222 -0.000001387 -0.000001244 27 6 -0.000000112 0.000001220 -0.000000761 28 6 0.000000102 -0.000000669 -0.000000936 29 6 -0.000000241 0.000001956 -0.000000431 30 6 -0.000000152 0.000001008 -0.000000517 31 6 -0.000000076 0.000001813 -0.000000288 32 1 0.000000238 -0.000001337 -0.000002155 33 1 0.000000127 -0.000001480 0.000001433 34 1 0.000000262 -0.000002482 0.000000858 35 1 -0.000000166 0.000002068 -0.000002442 36 1 -0.000000085 0.000001586 -0.000002923 37 1 0.000000052 0.000000727 -0.000004110 38 1 -0.000000249 0.000001563 0.000001807 39 1 -0.000000360 0.000002958 0.000000631 40 1 0.000000191 -0.000001416 -0.000000860 41 1 -0.000000440 0.000003601 0.000000502 42 1 0.000000269 -0.000003020 0.000003394 43 1 0.000000532 -0.000003833 -0.000001990 44 1 -0.000000326 0.000001168 0.000006078 45 1 0.000000364 -0.000002701 -0.000001562 46 1 -0.000000210 0.000001931 -0.000000642 47 1 0.000000203 -0.000001391 -0.000001044 48 1 -0.000000373 0.000003263 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.78243417D-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: 0.10781 0.89219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.084377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712715 2.562056 2 9 0 -3.569346 -1.145717 1.730537 3 9 0 -7.009917 -1.112722 -1.440175 4 8 0 -0.873816 0.292695 -1.257329 5 7 0 -2.132560 2.040586 0.733029 6 7 0 1.550754 -1.017043 0.228921 7 7 0 -1.825372 2.744015 -0.379297 8 7 0 -3.487094 3.761019 0.754729 9 7 0 8.663330 0.924536 -1.671494 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561304 0.255635 12 6 0 -1.439522 0.801500 1.027116 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805044 -2.512134 -0.941753 15 6 0 0.478818 -1.382250 0.865499 16 6 0 -3.969024 -0.908909 0.460811 17 6 0 -3.519362 -0.240500 -1.770141 18 6 0 2.652608 -0.967573 1.054375 19 6 0 -5.304028 -1.136682 0.169132 20 6 0 -4.850818 -0.454919 -2.114220 21 6 0 -3.124132 2.658669 1.393078 22 6 0 2.404561 -1.314497 2.360301 23 6 0 -5.722120 -0.899996 -1.132123 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667983 3.763307 -0.322855 26 6 0 5.112978 -0.515795 1.274679 27 6 0 4.036585 -0.219767 -0.866602 28 6 0 6.325373 -0.133885 0.724835 29 6 0 5.244019 0.163741 -1.428401 30 6 0 6.398417 0.209052 -0.633946 31 6 0 7.646704 0.603383 -1.205785 32 1 0 -1.526324 -2.011769 1.020293 33 1 0 -0.381746 1.026958 1.184773 34 1 0 -1.860923 0.400209 1.948569 35 1 0 -0.152375 -2.098497 -1.711919 36 1 0 -1.796670 -2.676623 -1.370947 37 1 0 -0.403203 -3.478135 -0.625120 38 1 0 -1.073604 1.247776 -1.313406 39 1 0 -2.815780 0.099186 -2.521703 40 1 0 -5.988854 -1.485969 0.932586 41 1 0 -5.210551 -0.283223 -3.122441 42 1 0 -3.537377 2.281078 2.318025 43 1 0 3.087669 -1.359724 3.196366 44 1 0 -2.682490 4.530211 -1.085276 45 1 0 5.078444 -0.778186 2.326762 46 1 0 3.139422 -0.256338 -1.473949 47 1 0 7.217698 -0.099664 1.340638 48 1 0 5.299216 0.428890 -2.478916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074694 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337305 8.722391 3.130957 4.813525 7 N 5.929262 4.756349 6.548235 2.772250 1.351460 8 N 7.155206 5.003502 6.401659 4.786112 2.189777 9 N 9.352502 12.864607 15.806789 9.567022 11.116589 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738472 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958093 3.845186 6.111468 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139851 5.872824 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642546 11.141734 5.201620 6.621362 25 C 7.071414 5.396980 6.623930 4.017142 2.090296 26 C 4.702048 8.717073 12.437497 6.550300 7.702357 27 C 4.977345 8.090284 11.097367 4.952507 6.762127 28 C 6.077176 9.997035 13.545308 7.479256 8.732985 29 C 6.294782 9.453517 12.320245 6.121585 7.912538 30 C 6.766916 10.333560 13.497426 7.299381 8.831800 31 C 8.191442 11.725234 14.758607 8.526338 10.072664 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943073 6.933359 2.538686 5.199126 36 H 4.784628 3.886548 5.443209 3.111497 5.176060 37 H 3.822170 4.584076 7.064571 3.852314 5.940668 38 H 5.207308 4.606857 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865794 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185406 6.699323 44 H 8.004496 6.397772 7.120061 4.610580 3.131596 45 H 4.432605 8.676107 12.666104 7.030071 7.904685 46 H 4.910274 7.487809 10.185461 4.056407 6.159578 47 H 6.775011 10.844656 14.532179 8.507407 9.611305 48 H 7.118726 9.942347 12.448707 6.294215 8.255026 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613806 10.723486 12.710822 0.000000 10 C 3.236540 2.974447 4.501664 10.401262 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457784 1.547261 13 C 4.676623 3.424647 4.417044 11.843396 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703921 12.941585 2.577641 17 C 5.505028 3.702887 4.731613 12.238669 2.548810 18 C 1.377645 5.990292 7.755340 6.865801 4.445028 19 C 6.856086 5.240384 5.256581 14.238104 3.867873 20 C 6.840059 4.732490 5.278707 13.591582 3.844895 21 C 6.059760 2.198949 1.324540 12.302158 3.606844 22 C 2.315221 6.470644 7.940423 7.774370 4.816264 23 C 7.400056 5.387969 5.502782 14.510721 4.332961 24 C 2.454967 6.712609 8.607663 5.395741 5.558480 25 C 6.399527 1.323683 1.353564 11.759086 4.127519 26 C 3.746239 7.842366 9.618873 4.833165 6.829478 27 C 2.831108 6.586654 8.664936 4.833638 5.645453 28 C 4.880870 8.714130 10.557257 3.511223 7.934498 29 C 4.216773 7.598337 9.692203 3.511351 6.936916 30 C 5.074218 8.609389 10.595669 2.591960 7.986459 31 C 6.468753 9.746056 11.737790 1.163423 9.305574 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485892 2.161044 34 H 4.074964 3.303581 3.919787 11.141798 2.194438 35 H 2.799473 5.293838 7.179041 9.319712 2.834255 36 H 4.064360 5.510672 6.987078 11.066629 2.768446 37 H 3.256425 6.387342 7.988725 10.133135 3.502421 38 H 3.794132 1.917405 4.051975 9.748877 1.934172 39 H 5.280011 3.544846 4.959303 11.540105 2.710778 40 H 7.586878 6.078518 5.815610 15.075751 4.730490 41 H 7.581910 5.305511 5.861625 14.001732 4.714329 42 H 6.413349 3.228129 2.153288 12.907894 4.017074 43 H 3.359356 7.332394 8.683957 7.746090 5.836164 44 H 7.100669 2.103225 2.150503 11.919403 4.961067 45 H 4.111276 8.209222 9.820596 5.633535 7.105763 46 H 2.449960 5.903351 8.063304 5.652172 4.887392 47 H 5.847372 9.634407 11.394767 3.494536 8.903745 48 H 4.845005 7.779971 9.937745 3.494976 7.277170 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129178 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688185 8.337501 6.627287 4.732190 27 C 5.224457 5.883613 7.089641 5.357421 4.124227 28 C 7.366641 7.826872 9.445989 7.699119 5.980001 29 C 6.587400 7.148848 8.359965 6.632368 5.509919 30 C 7.549445 8.033891 9.461547 7.706455 6.310486 31 C 8.923874 9.358664 10.762278 9.011559 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831425 8.593217 6.950194 4.863821 46 H 4.571834 5.323633 6.260983 4.575004 3.717460 47 H 8.306026 8.709641 10.421897 8.682955 6.876285 48 H 7.049860 7.605372 8.620296 6.947984 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308984 6.828988 4.544742 4.997702 22 C 6.662969 7.301156 1.373800 8.015933 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912885 4.341653 7.251667 5.585756 5.076139 26 C 9.126867 9.157729 2.511187 10.493891 10.524523 27 C 8.144122 7.609805 2.482893 9.442485 8.977626 28 C 10.326906 10.156529 3.780587 11.685777 11.535621 29 C 9.465721 8.779353 3.762906 10.747303 10.137003 30 C 10.484854 9.992765 4.273870 11.806911 11.365621 31 C 11.831724 11.212121 5.702387 13.139242 12.575106 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893320 4.121859 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568031 4.993852 36 H 3.346531 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803309 7.103975 4.406799 5.371741 43 H 7.581782 8.340966 2.220628 8.923815 9.593778 44 H 5.799102 4.891735 7.954056 6.368648 5.532802 45 H 9.238807 9.539182 2.745818 10.610354 10.881961 46 H 7.395887 6.665387 2.671192 8.646766 8.018311 47 H 11.250410 11.179500 4.655670 12.619090 12.558316 48 H 9.814886 8.872303 4.630204 11.040469 10.194965 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826018 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949318 0.000000 26 C 8.828433 3.025231 11.105839 1.403814 9.022538 27 C 8.041606 3.778206 9.785987 1.403238 7.817402 28 C 9.876136 4.409236 12.213817 2.425990 9.857293 29 C 9.176676 4.960038 11.021594 2.426899 8.762356 30 C 10.039342 5.218966 12.181362 2.803782 9.743157 31 C 11.268948 6.623843 13.453291 4.232318 10.823929 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666679 3.871360 34 H 2.646680 4.615635 5.107840 6.067951 4.137770 35 H 6.411161 4.871915 5.726659 4.901800 6.528287 36 H 6.153644 5.781690 4.315391 6.398605 6.582582 37 H 7.009776 4.634394 5.932516 5.354967 7.593357 38 H 3.677002 5.670891 5.123914 5.636892 3.138651 39 H 4.687382 7.285906 3.372849 7.435451 4.275811 40 H 5.059319 8.515702 2.162760 9.990764 6.337130 41 H 5.779082 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945256 5.176471 8.215624 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471003 44 H 3.136871 8.480017 6.223238 8.510766 1.081498 45 H 8.942371 2.727344 11.341557 2.165877 9.362306 46 H 7.479921 4.044897 8.891461 2.147419 7.156012 47 H 10.703485 5.067723 13.198256 3.408812 10.743204 48 H 9.535043 5.902241 11.182560 3.410022 8.901864 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707904 5.028331 6.822357 6.262832 7.067341 34 H 7.066009 6.564309 8.294470 7.870200 8.655785 35 H 6.256889 4.668145 7.194352 5.858258 7.028491 36 H 7.707902 6.349596 8.765010 7.592251 8.719503 37 H 6.543160 5.512439 7.634142 6.767543 7.736760 38 H 6.934131 5.335480 7.797967 6.410985 7.574411 39 H 8.812260 7.056628 9.703351 8.133870 9.406227 40 H 11.149392 10.264003 12.389975 11.596260 12.600460 41 H 11.223369 9.518527 12.161472 10.600358 11.882890 42 H 9.150941 8.588421 10.278334 9.779149 10.570120 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581278 8.231408 10.303975 9.056122 10.066726 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387502 3.251304 0.000000 34 H 10.019291 2.606010 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749930 0.000000 36 H 9.998151 2.496626 4.717015 4.526610 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744747 4.034321 2.601602 3.461029 3.493569 39 H 10.556961 4.320250 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650774 6.436853 41 H 13.029530 5.807206 6.601972 6.115736 5.556072 42 H 11.845487 4.914975 3.579817 2.546501 6.846851 43 H 6.634570 5.142897 4.666862 5.398419 5.927473 44 H 11.051097 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863136 7.048862 6.739113 46 H 4.596370 5.574224 4.595027 6.094926 3.779697 47 H 2.676302 8.956377 7.684082 9.112673 8.223832 48 H 2.676193 8.049179 6.786283 8.418493 6.057708 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357642 4.703171 43 H 6.815522 5.592638 6.667331 8.347182 9.355421 44 H 7.266687 8.339095 3.662640 4.659943 7.155294 45 H 8.033947 6.786146 7.429876 9.305707 11.177199 46 H 5.498490 4.863196 4.476352 6.057113 9.519917 47 H 9.759725 8.564835 8.809383 10.753041 13.285381 48 H 7.824539 7.156744 6.530071 8.121804 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610398 0.000000 44 H 5.806056 4.167960 9.290777 0.000000 45 H 11.653421 9.142842 2.248908 10.002659 0.000000 46 H 8.511187 8.086853 4.799165 7.546971 4.298550 47 H 13.206595 11.058701 4.699853 11.195290 2.451375 48 H 10.553504 10.223827 6.348142 9.081338 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795869614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3356 1634. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000431 -0.000003144 -0.000002116 2 9 0.000000290 -0.000002302 -0.000000791 3 9 -0.000000174 0.000001456 -0.000000253 4 8 -0.000000192 0.000001481 0.000000601 5 7 -0.000000004 -0.000001023 0.000002987 6 7 0.000000049 -0.000000247 -0.000001357 7 7 -0.000000147 0.000000352 0.000003740 8 7 -0.000000022 -0.000001121 0.000005245 9 7 -0.000000270 0.000002390 0.000000011 10 6 -0.000000023 0.000000061 0.000000095 11 6 0.000000095 -0.000000368 -0.000001670 12 6 0.000000117 -0.000001354 0.000001307 13 6 -0.000000068 0.000000435 -0.000000020 14 6 -0.000000030 0.000001101 -0.000002859 15 6 0.000000174 -0.000001080 -0.000001656 16 6 0.000000112 -0.000000751 -0.000000450 17 6 -0.000000221 0.000002006 0.000000355 18 6 0.000000194 -0.000001208 -0.000001454 19 6 0.000000087 -0.000000453 -0.000000511 20 6 -0.000000285 0.000002379 0.000000239 21 6 0.000000096 -0.000001871 0.000003818 22 6 0.000000394 -0.000002837 -0.000001827 23 6 -0.000000128 0.000001130 -0.000000163 24 6 0.000000095 -0.000000463 -0.000001154 25 6 -0.000000246 0.000000309 0.000005132 26 6 0.000000222 -0.000001375 -0.000001246 27 6 -0.000000104 0.000001211 -0.000000753 28 6 0.000000113 -0.000000638 -0.000000996 29 6 -0.000000179 0.000001941 -0.000000403 30 6 -0.000000080 0.000001024 -0.000000551 31 6 -0.000000262 0.000001757 -0.000000206 32 1 0.000000237 -0.000001341 -0.000002146 33 1 0.000000125 -0.000001495 0.000001434 34 1 0.000000265 -0.000002494 0.000000865 35 1 -0.000000160 0.000002074 -0.000002445 36 1 -0.000000085 0.000001588 -0.000002921 37 1 0.000000053 0.000000728 -0.000004108 38 1 -0.000000242 0.000001553 0.000001801 39 1 -0.000000366 0.000002963 0.000000639 40 1 0.000000192 -0.000001421 -0.000000858 41 1 -0.000000440 0.000003604 0.000000508 42 1 0.000000245 -0.000003016 0.000003413 43 1 0.000000519 -0.000003831 -0.000001995 44 1 -0.000000340 0.000001194 0.000006077 45 1 0.000000358 -0.000002668 -0.000001556 46 1 -0.000000203 0.000001905 -0.000000650 47 1 0.000000184 -0.000001366 -0.000001035 48 1 -0.000000376 0.000003229 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 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 0.000000017 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= 5.32D-11 DEPred=-8.08D-12 R=-6.58D+00 Trust test=-6.58D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.02962760D-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: 0.58009 0.41991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 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-3.07514 D43 1.12341 -0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 0.00000 0.00000 -3.09966 D49 0.04684 -0.00000 -0.00000 0.00000 0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 0.00000 0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 -0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 1.06204 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-0.00000 0.00000 0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12380 -0.00000 -0.00001 -0.00000 -0.00001 -3.12381 D90 0.01808 -0.00000 -0.00001 -0.00000 -0.00001 0.01807 D91 0.01640 -0.00000 -0.00001 -0.00000 -0.00001 0.01639 D92 -3.12492 -0.00000 -0.00001 -0.00000 -0.00001 -3.12493 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-2.016680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712721 2.562053 2 9 0 -3.569345 -1.145716 1.730537 3 9 0 -7.009919 -1.112718 -1.440171 4 8 0 -0.873816 0.292693 -1.257331 5 7 0 -2.132557 2.040585 0.733029 6 7 0 1.550753 -1.017044 0.228919 7 7 0 -1.825371 2.744013 -0.379297 8 7 0 -3.487089 3.761019 0.754732 9 7 0 8.663330 0.924541 -1.671490 10 6 0 -1.561682 -0.208904 -0.138296 11 6 0 -0.886404 -1.561305 0.255633 12 6 0 -1.439520 0.801498 1.027114 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805045 -2.512135 -0.941756 15 6 0 0.478817 -1.382253 0.865496 16 6 0 -3.969024 -0.908907 0.460811 17 6 0 -3.519363 -0.240499 -1.770140 18 6 0 2.652607 -0.967575 1.054374 19 6 0 -5.304028 -1.136679 0.169134 20 6 0 -4.850819 -0.454918 -2.114219 21 6 0 -3.124128 2.658669 1.393080 22 6 0 2.404560 -1.314502 2.360299 23 6 0 -5.722122 -0.899993 -1.132120 24 6 0 3.949585 -0.565401 0.490618 25 6 0 -2.667981 3.763307 -0.322854 26 6 0 5.112975 -0.515786 1.274682 27 6 0 4.036587 -0.219776 -0.866604 28 6 0 6.325370 -0.133874 0.724839 29 6 0 5.244021 0.163734 -1.428402 30 6 0 6.398416 0.209055 -0.633945 31 6 0 7.646703 0.603387 -1.205782 32 1 0 -1.526325 -2.011771 1.020290 33 1 0 -0.381743 1.026956 1.184771 34 1 0 -1.860920 0.400207 1.948568 35 1 0 -0.152376 -2.098498 -1.711921 36 1 0 -1.796671 -2.676623 -1.370950 37 1 0 -0.403205 -3.478137 -0.625124 38 1 0 -1.073605 1.247775 -1.313408 39 1 0 -2.815782 0.099185 -2.521703 40 1 0 -5.988854 -1.485965 0.932589 41 1 0 -5.210554 -0.283221 -3.122439 42 1 0 -3.537371 2.281079 2.318028 43 1 0 3.087668 -1.359732 3.196364 44 1 0 -2.682489 4.530211 -1.085275 45 1 0 5.078439 -0.778170 2.326767 46 1 0 3.139425 -0.256353 -1.473953 47 1 0 7.217693 -0.099646 1.340644 48 1 0 5.299220 0.428877 -2.478918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074695 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813523 7 N 5.929264 4.756348 6.548234 2.772250 1.351461 8 N 7.155207 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864606 15.806791 9.567022 11.116584 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671444 2.970287 6.386005 2.407819 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958093 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139852 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642544 11.141734 5.201621 6.621358 25 C 7.071416 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717069 12.437496 6.550298 7.702348 27 C 4.977345 8.090284 11.097369 4.952509 6.762129 28 C 6.077176 9.997032 13.545307 7.479255 8.732977 29 C 6.294782 9.453517 12.320248 6.121588 7.912539 30 C 6.766916 10.333559 13.497427 7.299382 8.831796 31 C 8.191442 11.725232 14.758608 8.526338 10.072659 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269221 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943075 6.933362 2.538686 5.199126 36 H 4.784627 3.886550 5.443211 3.111496 5.176060 37 H 3.822169 4.584078 7.064572 3.852313 5.940668 38 H 5.207310 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325362 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865794 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185408 6.699323 44 H 8.004498 6.397770 7.120059 4.610581 3.131596 45 H 4.432605 8.676102 12.666102 7.030068 7.904672 46 H 4.910274 7.487812 10.185465 4.056413 6.159586 47 H 6.775011 10.844651 14.532177 8.507404 9.611293 48 H 7.118726 9.942349 12.448711 6.294219 8.255030 6 7 8 9 10 6 N 0.000000 7 N 5.090550 0.000000 8 N 6.963205 2.254247 0.000000 9 N 7.613807 10.723483 12.710816 0.000000 10 C 3.236539 2.974447 4.501665 10.401261 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589700 2.429041 3.609086 10.457780 1.547261 13 C 4.676623 3.424646 4.417045 11.843396 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525704 4.317970 4.703920 12.941584 2.577641 17 C 5.505028 3.702887 4.731614 12.238670 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240382 5.256581 14.238104 3.867873 20 C 6.840059 4.732489 5.278708 13.591583 3.844895 21 C 6.059757 2.198949 1.324540 12.302152 3.606845 22 C 2.315221 6.470645 7.940422 7.774370 4.816264 23 C 7.400056 5.387967 5.502782 14.510722 4.332961 24 C 2.454968 6.712607 8.607659 5.395741 5.558479 25 C 6.399525 1.323683 1.353564 11.759082 4.127519 26 C 3.746239 7.842358 9.618863 4.833165 6.829475 27 C 2.831109 6.586657 8.664938 4.833638 5.645454 28 C 4.880870 8.714123 10.557247 3.511223 7.934496 29 C 4.216774 7.598340 9.692204 3.511351 6.936917 30 C 5.074218 8.609386 10.595664 2.591960 7.986458 31 C 6.468754 9.746053 11.737785 1.163423 9.305573 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970881 2.734713 4.159713 9.485887 2.161044 34 H 4.074961 3.303581 3.919787 11.141794 2.194438 35 H 2.799474 5.293838 7.179041 9.319714 2.834256 36 H 4.064361 5.510671 6.987079 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133138 3.502421 38 H 3.794132 1.917406 4.051976 9.748877 1.934172 39 H 5.280011 3.544846 4.959305 11.540107 2.710778 40 H 7.586878 6.078516 5.815609 15.075750 4.730490 41 H 7.581911 5.305510 5.861626 14.001735 4.714329 42 H 6.413345 3.228129 2.153288 12.907887 4.017075 43 H 3.359356 7.332396 8.683956 7.746090 5.836165 44 H 7.100668 2.103225 2.150503 11.919400 4.961067 45 H 4.111276 8.209211 9.820581 5.633535 7.105758 46 H 2.449960 5.903361 8.063313 5.652172 4.887396 47 H 5.847372 9.634396 11.394753 3.494535 8.903742 48 H 4.845005 7.779978 9.937751 3.494976 7.277173 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458235 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585250 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688177 8.337499 6.627290 4.732190 27 C 5.224457 5.883614 7.089643 5.357421 4.124227 28 C 7.366641 7.826865 9.445987 7.699123 5.980002 29 C 6.587400 7.148848 8.359966 6.632368 5.509920 30 C 7.549445 8.033887 9.461547 7.706457 6.310486 31 C 8.923875 9.358660 10.762278 9.011561 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831415 8.593214 6.950199 4.863820 46 H 4.571834 5.323638 6.260987 4.575001 3.717460 47 H 8.306027 8.709632 10.421894 8.682959 6.876285 48 H 7.049861 7.605375 8.620299 6.947983 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828985 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251666 5.585755 5.076139 26 C 9.126864 9.157728 2.511187 10.493889 10.524522 27 C 8.144123 7.609808 2.482893 9.442486 8.977629 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465722 8.779356 3.762906 10.747304 10.137005 30 C 10.484853 9.992766 4.273870 11.806911 11.365622 31 C 11.831724 11.212122 5.702387 13.139241 12.575108 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846056 4.098696 5.568033 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849187 37 H 4.527170 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803311 7.103971 4.406800 5.371744 43 H 7.581781 8.340966 2.220628 8.923813 9.593777 44 H 5.799100 4.891735 7.954055 6.368646 5.532801 45 H 9.238803 9.539179 2.745818 10.610350 10.881958 46 H 7.395891 6.665391 2.671192 8.646769 8.018315 47 H 11.250406 11.179498 4.655670 12.619087 12.558315 48 H 9.814888 8.872307 4.630204 11.040472 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826013 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632854 7.949316 0.000000 26 C 8.828423 3.025231 11.105838 1.403814 9.022529 27 C 8.041607 3.778206 9.785989 1.403238 7.817406 28 C 9.876126 4.409236 12.213816 2.425990 9.857284 29 C 9.176676 4.960038 11.021596 2.426899 8.762359 30 C 10.039337 5.218966 12.181363 2.803782 9.743153 31 C 11.268943 6.623843 13.453291 4.232318 10.823925 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666675 3.871360 34 H 2.646680 4.615633 5.107841 6.067947 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634394 5.932516 5.354969 7.593357 38 H 3.677002 5.670892 5.123913 5.636892 3.138651 39 H 4.687384 7.285906 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990764 6.337128 41 H 5.779084 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945253 5.176473 8.215619 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471004 44 H 3.136871 8.480018 6.223237 8.510764 1.081498 45 H 8.942356 2.727344 11.341554 2.165877 9.362292 46 H 7.479929 4.044897 8.891464 2.147419 7.156023 47 H 10.703471 5.067723 13.198254 3.408812 10.743192 48 H 9.535048 5.902241 11.182564 3.410022 8.901872 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707895 5.028331 6.822348 6.262831 7.067337 34 H 7.066001 6.564309 8.294462 7.870199 8.655780 35 H 6.256892 4.668144 7.194355 5.858257 7.028493 36 H 7.707905 6.349595 8.765013 7.592251 8.719505 37 H 6.543166 5.512438 7.634148 6.767543 7.736763 38 H 6.934128 5.335484 7.797964 6.410988 7.574411 39 H 8.812259 7.056631 9.703351 8.133873 9.406229 40 H 11.149390 10.264005 12.389973 11.596261 12.600460 41 H 11.223369 9.518530 12.161472 10.600362 11.882892 42 H 9.150930 8.588422 10.278323 9.779148 10.570113 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581270 8.231413 10.303967 9.056126 10.066723 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387497 3.251305 0.000000 34 H 10.019286 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717014 4.526611 1.776005 37 H 9.044170 2.473664 4.855104 4.877537 1.774104 38 H 8.744746 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320250 4.530260 4.581015 3.546729 40 H 13.959457 4.494255 6.149639 4.650774 6.436855 41 H 13.029532 5.807205 6.601972 6.115736 5.556074 42 H 11.845480 4.914976 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666862 5.398417 5.927473 44 H 11.051094 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863124 7.048851 6.739117 46 H 4.596370 5.574224 4.595033 6.094930 3.779694 47 H 2.676302 8.956377 7.684072 9.112663 8.223836 48 H 2.676193 8.049179 6.786285 8.418495 6.057706 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420078 7.187051 4.508346 5.357644 4.703172 43 H 6.815521 5.592638 6.667333 8.347183 9.355420 44 H 7.266686 8.339095 3.662641 4.659944 7.155292 45 H 8.033951 6.786155 7.429870 9.305704 11.177195 46 H 5.498487 4.863191 4.476360 6.057118 9.519920 47 H 9.759729 8.564842 8.809379 10.753040 13.285378 48 H 7.824538 7.156742 6.530077 8.121809 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806055 4.167960 9.290779 0.000000 45 H 11.653420 9.142826 2.248907 10.002646 0.000000 46 H 8.511192 8.086859 4.799165 7.546983 4.298550 47 H 13.206594 11.058686 4.699853 11.195278 2.451375 48 H 10.553509 10.223829 6.348142 9.081346 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796399240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1423 427. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000430 -0.000003158 -0.000002055 2 9 0.000000288 -0.000002300 -0.000000795 3 9 -0.000000180 0.000001454 -0.000000258 4 8 -0.000000195 0.000001507 0.000000609 5 7 -0.000000005 -0.000000961 0.000002877 6 7 0.000000095 -0.000000248 -0.000001357 7 7 -0.000000193 0.000000334 0.000003834 8 7 -0.000000121 -0.000001052 0.000005262 9 7 -0.000000172 0.000002424 -0.000000036 10 6 -0.000000042 0.000000108 0.000000074 11 6 0.000000096 -0.000000388 -0.000001684 12 6 0.000000098 -0.000001308 0.000001310 13 6 -0.000000073 0.000000417 -0.000000001 14 6 -0.000000038 0.000001100 -0.000002861 15 6 0.000000218 -0.000001046 -0.000001670 16 6 0.000000145 -0.000000744 -0.000000456 17 6 -0.000000227 0.000002008 0.000000352 18 6 0.000000154 -0.000001221 -0.000001484 19 6 0.000000070 -0.000000458 -0.000000509 20 6 -0.000000267 0.000002384 0.000000234 21 6 0.000000168 -0.000001962 0.000003844 22 6 0.000000381 -0.000002823 -0.000001848 23 6 -0.000000123 0.000001127 -0.000000164 24 6 0.000000066 -0.000000469 -0.000001153 25 6 -0.000000125 0.000000231 0.000005076 26 6 0.000000274 -0.000001383 -0.000001232 27 6 -0.000000082 0.000001236 -0.000000775 28 6 0.000000155 -0.000000603 -0.000001190 29 6 -0.000000005 0.000001975 -0.000000315 30 6 0.000000055 0.000001070 -0.000000624 31 6 -0.000000680 0.000001618 -0.000000013 32 1 0.000000225 -0.000001346 -0.000002140 33 1 0.000000121 -0.000001508 0.000001437 34 1 0.000000266 -0.000002503 0.000000877 35 1 -0.000000159 0.000002074 -0.000002445 36 1 -0.000000082 0.000001586 -0.000002919 37 1 0.000000056 0.000000723 -0.000004106 38 1 -0.000000228 0.000001532 0.000001799 39 1 -0.000000379 0.000002961 0.000000642 40 1 0.000000189 -0.000001422 -0.000000854 41 1 -0.000000439 0.000003601 0.000000513 42 1 0.000000223 -0.000003023 0.000003437 43 1 0.000000515 -0.000003832 -0.000001991 44 1 -0.000000349 0.000001217 0.000006068 45 1 0.000000355 -0.000002700 -0.000001558 46 1 -0.000000219 0.000001929 -0.000000643 47 1 0.000000151 -0.000001403 -0.000001036 48 1 -0.000000410 0.000003241 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000040 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= -5.37D-11 DEPred=-2.02D-12 R= 2.66D+01 Trust test= 2.66D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.69748038D-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: 0.46303 0.53697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 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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=-1.808066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712712 2.562056 2 9 0 -3.569346 -1.145719 1.730536 3 9 0 -7.009916 -1.112723 -1.440177 4 8 0 -0.873816 0.292696 -1.257328 5 7 0 -2.132562 2.040586 0.733032 6 7 0 1.550754 -1.017043 0.228920 7 7 0 -1.825373 2.744016 -0.379294 8 7 0 -3.487096 3.761018 0.754732 9 7 0 8.663331 0.924531 -1.671496 10 6 0 -1.561682 -0.208902 -0.138294 11 6 0 -0.886403 -1.561303 0.255635 12 6 0 -1.439523 0.801500 1.027117 13 6 0 -3.038333 -0.457154 -0.476493 14 6 0 -0.805043 -2.512133 -0.941753 15 6 0 0.478818 -1.382249 0.865498 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519361 -0.240498 -1.770141 18 6 0 2.652608 -0.967572 1.054375 19 6 0 -5.304028 -1.136683 0.169131 20 6 0 -4.850817 -0.454918 -2.114221 21 6 0 -3.124135 2.658668 1.393080 22 6 0 2.404561 -1.314494 2.360301 23 6 0 -5.722120 -0.899996 -1.132124 24 6 0 3.949587 -0.565400 0.490618 25 6 0 -2.667985 3.763307 -0.322852 26 6 0 5.112978 -0.515791 1.274680 27 6 0 4.036587 -0.219773 -0.866604 28 6 0 6.325373 -0.133882 0.724835 29 6 0 5.244022 0.163734 -1.428403 30 6 0 6.398418 0.209050 -0.633948 31 6 0 7.646705 0.603379 -1.205786 32 1 0 -1.526324 -2.011769 1.020293 33 1 0 -0.381747 1.026959 1.184775 34 1 0 -1.860924 0.400208 1.948569 35 1 0 -0.152375 -2.098495 -1.711919 36 1 0 -1.796669 -2.676622 -1.370947 37 1 0 -0.403201 -3.478134 -0.625121 38 1 0 -1.073604 1.247778 -1.313404 39 1 0 -2.815779 0.099188 -2.521703 40 1 0 -5.988854 -1.485971 0.932584 41 1 0 -5.210550 -0.283221 -3.122442 42 1 0 -3.537380 2.281076 2.318026 43 1 0 3.087669 -1.359722 3.196366 44 1 0 -2.682492 4.530212 -1.085272 45 1 0 5.078443 -0.778177 2.326764 46 1 0 3.139424 -0.256347 -1.473952 47 1 0 7.217697 -0.099657 1.340639 48 1 0 5.299219 0.428879 -2.478919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074692 3.634819 6.201192 2.932762 0.000000 6 N 2.562362 5.337306 8.722391 3.130957 4.813526 7 N 5.929260 4.756349 6.548236 2.772250 1.351460 8 N 7.155204 5.003502 6.401658 4.786113 2.189776 9 N 9.352502 12.864609 15.806789 9.567023 11.116593 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372145 4.139073 2.420148 2.919260 14 C 3.916596 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023483 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661283 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958091 3.845186 6.111467 4.205523 1.341979 22 C 1.711924 6.009381 10.154640 5.139850 5.872823 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642547 11.141734 5.201620 6.621364 25 C 7.071412 5.396980 6.623930 4.017142 2.090296 26 C 4.702048 8.717073 12.437497 6.550299 7.702356 27 C 4.977345 8.090286 11.097368 4.952509 6.762133 28 C 6.077176 9.997036 13.545307 7.479256 8.732986 29 C 6.294782 9.453519 12.320246 6.121587 7.912544 30 C 6.766916 10.333562 13.497426 7.299382 8.831804 31 C 8.191442 11.725235 14.758607 8.526339 10.072667 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269217 3.896046 7.443201 2.597141 2.072888 34 H 3.415768 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943073 6.933358 2.538686 5.199127 36 H 4.784628 3.886547 5.443208 3.111498 5.176060 37 H 3.822171 4.584076 7.064571 3.852314 5.940668 38 H 5.207307 4.606857 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865793 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185405 6.699322 44 H 8.004494 6.397772 7.120061 4.610580 3.131596 45 H 4.432605 8.676107 12.666104 7.030069 7.904682 46 H 4.910274 7.487812 10.185462 4.056411 6.159587 47 H 6.775011 10.844656 14.532178 8.507406 9.611304 48 H 7.118726 9.942350 12.448708 6.294219 8.255034 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613806 10.723490 12.710827 0.000000 10 C 3.236541 2.974447 4.501664 10.401263 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589704 2.429041 3.609086 10.457787 1.547261 13 C 4.676623 3.424647 4.417044 11.843397 1.535092 14 C 3.025814 5.383728 7.030213 10.099173 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703920 12.941586 2.577641 17 C 5.505028 3.702887 4.731612 12.238669 2.548810 18 C 1.377645 5.990292 7.755341 6.865801 4.445028 19 C 6.856086 5.240384 5.256581 14.238105 3.867873 20 C 6.840059 4.732490 5.278707 13.591581 3.844895 21 C 6.059761 2.198949 1.324540 12.302163 3.606844 22 C 2.315221 6.470643 7.940422 7.774370 4.816264 23 C 7.400056 5.387969 5.502782 14.510721 4.332961 24 C 2.454967 6.712610 8.607665 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759091 4.127519 26 C 3.746239 7.842364 9.618873 4.833165 6.829477 27 C 2.831109 6.586660 8.664943 4.833637 5.645455 28 C 4.880870 8.714130 10.557258 3.511223 7.934498 29 C 4.216774 7.598344 9.692211 3.511351 6.936918 30 C 5.074218 8.609392 10.595673 2.591959 7.986460 31 C 6.468753 9.746059 11.737795 1.163423 9.305575 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970886 2.734713 4.159713 9.485896 2.161044 34 H 4.074965 3.303581 3.919787 11.141801 2.194438 35 H 2.799472 5.293838 7.179041 9.319710 2.834255 36 H 4.064360 5.510673 6.987078 11.066627 2.768446 37 H 3.256424 6.387343 7.988724 10.133132 3.502421 38 H 3.794132 1.917406 4.051975 9.748879 1.934172 39 H 5.280011 3.544846 4.959303 11.540105 2.710778 40 H 7.586878 6.078518 5.815610 15.075752 4.730490 41 H 7.581910 5.305511 5.861624 14.001732 4.714329 42 H 6.413350 3.228129 2.153288 12.907899 4.017074 43 H 3.359356 7.332393 8.683956 7.746089 5.836164 44 H 7.100670 2.103225 2.150503 11.919408 4.961067 45 H 4.111276 8.209218 9.820592 5.633535 7.105761 46 H 2.449960 5.903360 8.063313 5.652171 4.887395 47 H 5.847372 9.634405 11.394766 3.494535 8.903745 48 H 4.845005 7.779981 9.937756 3.494976 7.277173 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585584 7.055356 5.333663 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688184 8.337501 6.627287 4.732190 27 C 5.224457 5.883617 7.089642 5.357420 4.124227 28 C 7.366641 7.826872 9.445989 7.699119 5.980001 29 C 6.587400 7.148853 8.359966 6.632366 5.509920 30 C 7.549445 8.033894 9.461548 7.706454 6.310486 31 C 8.923874 9.358667 10.762278 9.011558 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831423 8.593216 6.950196 4.863821 46 H 4.571834 5.323640 6.260985 4.575001 3.717460 47 H 8.306026 8.709640 10.421897 8.682955 6.876285 48 H 7.049860 7.605379 8.620298 6.947982 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308983 6.828989 4.544742 4.997701 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912885 4.341652 7.251667 5.585756 5.076139 26 C 9.126867 9.157729 2.511187 10.493891 10.524522 27 C 8.144123 7.609806 2.482893 9.442486 8.977627 28 C 10.326907 10.156528 3.780587 11.685777 11.535620 29 C 9.465723 8.779354 3.762906 10.747304 10.137003 30 C 10.484855 9.992766 4.273870 11.806911 11.365621 31 C 11.831725 11.212121 5.702387 13.139242 12.575106 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893321 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803308 7.103976 4.406798 5.371741 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799102 4.891735 7.954056 6.368648 5.532802 45 H 9.238806 9.539180 2.745818 10.610354 10.881959 46 H 7.395890 6.665388 2.671192 8.646768 8.018312 47 H 11.250410 11.179499 4.655670 12.619090 12.558316 48 H 9.814888 8.872305 4.630204 11.040471 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826020 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632856 7.949320 0.000000 26 C 8.828433 3.025231 11.105839 1.403814 9.022537 27 C 8.041612 3.778206 9.785988 1.403238 7.817408 28 C 9.876137 4.409236 12.213817 2.425990 9.857293 29 C 9.176683 4.960038 11.021595 2.426899 8.762364 30 C 10.039346 5.218966 12.181362 2.803782 9.743161 31 C 11.268953 6.623842 13.453291 4.232318 10.823934 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666681 3.871360 34 H 2.646680 4.615635 5.107841 6.067953 4.137770 35 H 6.411161 4.871915 5.726658 4.901800 6.528287 36 H 6.153644 5.781690 4.315391 6.398604 6.582582 37 H 7.009775 4.634394 5.932515 5.354965 7.593358 38 H 3.677002 5.670889 5.123914 5.636893 3.138651 39 H 4.687382 7.285905 3.372849 7.435451 4.275811 40 H 5.059319 8.515703 2.162760 9.990765 6.337130 41 H 5.779081 9.440017 2.145572 9.850986 5.538658 42 H 1.081144 6.945256 5.176470 8.215626 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471002 44 H 3.136871 8.480016 6.223238 8.510767 1.081498 45 H 8.942368 2.727344 11.341556 2.165877 9.362301 46 H 7.479930 4.044897 8.891462 2.147419 7.156022 47 H 10.703485 5.067723 13.198256 3.408812 10.743202 48 H 9.535053 5.902241 11.182561 3.410022 8.901875 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707903 5.028337 6.822357 6.262837 7.067345 34 H 7.066009 6.564313 8.294471 7.870204 8.655788 35 H 6.256890 4.668143 7.194352 5.858256 7.028490 36 H 7.707902 6.349594 8.765010 7.592249 8.719502 37 H 6.543161 5.512436 7.634142 6.767539 7.736758 38 H 6.934130 5.335484 7.797966 6.410989 7.574413 39 H 8.812259 7.056629 9.703350 8.133871 9.406228 40 H 11.149392 10.264005 12.389976 11.596261 12.600461 41 H 11.223369 9.518528 12.161471 10.600359 11.882890 42 H 9.150941 8.588427 10.278336 9.779156 10.570124 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581277 8.231415 10.303975 9.056130 10.066730 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387505 3.251304 0.000000 34 H 10.019294 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526610 1.776005 37 H 9.044164 2.473664 4.855105 4.877537 1.774104 38 H 8.744748 4.034321 2.601601 3.461029 3.493569 39 H 10.556961 4.320251 4.530259 4.581015 3.546729 40 H 13.959458 4.494256 6.149639 4.650774 6.436852 41 H 13.029529 5.807207 6.601972 6.115736 5.556071 42 H 11.845492 4.914975 3.579817 2.546501 6.846851 43 H 6.634570 5.142897 4.666861 5.398419 5.927473 44 H 11.051101 6.969050 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863133 7.048861 6.739114 46 H 4.596370 5.574224 4.595035 6.094932 3.779694 47 H 2.676302 8.956377 7.684081 9.112673 8.223833 48 H 2.676192 8.049179 6.786290 8.418499 6.057705 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173003 4.713256 2.411310 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703171 43 H 6.815522 5.592639 6.667330 8.347181 9.355422 44 H 7.266688 8.339095 3.662640 4.659943 7.155294 45 H 8.033948 6.786149 7.429872 9.305705 11.177199 46 H 5.498487 4.863191 4.476358 6.057115 9.519919 47 H 9.759725 8.564835 8.809382 10.753040 13.285381 48 H 7.824536 7.156739 6.530077 8.121806 11.946782 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610398 0.000000 44 H 5.806056 4.167960 9.290775 0.000000 45 H 11.653420 9.142839 2.248907 10.002654 0.000000 46 H 8.511188 8.086861 4.799165 7.546981 4.298550 47 H 13.206593 11.058700 4.699853 11.195288 2.451375 48 H 10.553505 10.223835 6.348142 9.081349 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795505374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000430 -0.000003154 -0.000002097 2 9 0.000000298 -0.000002302 -0.000000779 3 9 -0.000000160 0.000001460 -0.000000247 4 8 -0.000000190 0.000001486 0.000000592 5 7 0.000000014 -0.000001018 0.000002949 6 7 0.000000091 -0.000000233 -0.000001339 7 7 -0.000000164 0.000000360 0.000003734 8 7 -0.000000035 -0.000001099 0.000005254 9 7 -0.000000326 0.000002375 0.000000037 10 6 -0.000000014 0.000000071 0.000000095 11 6 0.000000089 -0.000000366 -0.000001684 12 6 0.000000110 -0.000001355 0.000001311 13 6 -0.000000048 0.000000441 -0.000000023 14 6 -0.000000029 0.000001101 -0.000002863 15 6 0.000000189 -0.000001077 -0.000001660 16 6 0.000000099 -0.000000757 -0.000000430 17 6 -0.000000240 0.000002004 0.000000328 18 6 0.000000189 -0.000001209 -0.000001464 19 6 0.000000069 -0.000000450 -0.000000524 20 6 -0.000000287 0.000002375 0.000000250 21 6 0.000000091 -0.000001862 0.000003828 22 6 0.000000409 -0.000002830 -0.000001861 23 6 -0.000000126 0.000001135 -0.000000173 24 6 0.000000093 -0.000000469 -0.000001135 25 6 -0.000000219 0.000000266 0.000005133 26 6 0.000000151 -0.000001391 -0.000001249 27 6 -0.000000146 0.000001190 -0.000000706 28 6 0.000000082 -0.000000689 -0.000000821 29 6 -0.000000335 0.000001936 -0.000000492 30 6 -0.000000165 0.000001002 -0.000000513 31 6 0.000000063 0.000001858 -0.000000356 32 1 0.000000225 -0.000001345 -0.000002138 33 1 0.000000129 -0.000001499 0.000001432 34 1 0.000000264 -0.000002500 0.000000872 35 1 -0.000000160 0.000002076 -0.000002441 36 1 -0.000000089 0.000001588 -0.000002921 37 1 0.000000053 0.000000727 -0.000004105 38 1 -0.000000244 0.000001547 0.000001809 39 1 -0.000000364 0.000002958 0.000000637 40 1 0.000000193 -0.000001417 -0.000000856 41 1 -0.000000437 0.000003601 0.000000512 42 1 0.000000240 -0.000003019 0.000003429 43 1 0.000000509 -0.000003834 -0.000002003 44 1 -0.000000344 0.000001197 0.000006074 45 1 0.000000371 -0.000002675 -0.000001578 46 1 -0.000000190 0.000001918 -0.000000645 47 1 0.000000222 -0.000001371 -0.000001035 48 1 -0.000000359 0.000003254 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000022 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= 4.18D-11 DEPred=-1.81D-12 R=-2.31D+01 Trust test=-2.31D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.95154485D-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: 0.94322 0.05678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 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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=-8.171715D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712728 2.562052 2 9 0 -3.569344 -1.145713 1.730539 3 9 0 -7.009921 -1.112716 -1.440166 4 8 0 -0.873817 0.292689 -1.257334 5 7 0 -2.132553 2.040585 0.733025 6 7 0 1.550752 -1.017046 0.228919 7 7 0 -1.825368 2.744011 -0.379303 8 7 0 -3.487082 3.761022 0.754727 9 7 0 8.663326 0.924552 -1.671486 10 6 0 -1.561681 -0.208906 -0.138298 11 6 0 -0.886404 -1.561307 0.255632 12 6 0 -1.439517 0.801498 1.027111 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805047 -2.512138 -0.941755 15 6 0 0.478816 -1.382256 0.865496 16 6 0 -3.969024 -0.908905 0.460813 17 6 0 -3.519364 -0.240502 -1.770140 18 6 0 2.652606 -0.967578 1.054374 19 6 0 -5.304029 -1.136676 0.169138 20 6 0 -4.850821 -0.454919 -2.114217 21 6 0 -3.124121 2.658672 1.393077 22 6 0 2.404560 -1.314508 2.360299 23 6 0 -5.722123 -0.899992 -1.132117 24 6 0 3.949584 -0.565401 0.490619 25 6 0 -2.667976 3.763306 -0.322860 26 6 0 5.112975 -0.515792 1.274682 27 6 0 4.036584 -0.219767 -0.866601 28 6 0 6.325370 -0.133878 0.724839 29 6 0 5.244018 0.163745 -1.428398 30 6 0 6.398414 0.209060 -0.633942 31 6 0 7.646700 0.603396 -1.205779 32 1 0 -1.526326 -2.011772 1.020290 33 1 0 -0.381740 1.026954 1.184766 34 1 0 -1.860916 0.400209 1.948566 35 1 0 -0.152377 -2.098503 -1.711921 36 1 0 -1.796673 -2.676625 -1.370950 37 1 0 -0.403207 -3.478140 -0.625122 38 1 0 -1.073604 1.247771 -1.313412 39 1 0 -2.815783 0.099181 -2.521704 40 1 0 -5.988854 -1.485960 0.932594 41 1 0 -5.210556 -0.283224 -3.122437 42 1 0 -3.537364 2.281084 2.318026 43 1 0 3.087668 -1.359739 3.196363 44 1 0 -2.682484 4.530208 -1.085283 45 1 0 5.078440 -0.778183 2.326764 46 1 0 3.139422 -0.256341 -1.473949 47 1 0 7.217693 -0.099654 1.340644 48 1 0 5.299215 0.428895 -2.478913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074699 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722392 3.130956 4.813519 7 N 5.929268 4.756347 6.548233 2.772250 1.351461 8 N 7.155210 5.003501 6.401661 4.786113 2.189777 9 N 9.352502 12.864602 15.806791 9.567020 11.116574 10 C 3.860811 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671448 2.970286 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261117 9.980392 4.400901 5.661277 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958096 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139854 5.872824 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141734 5.201620 6.621353 25 C 7.071420 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717067 12.437496 6.550299 7.702346 27 C 4.977345 8.090281 11.097369 4.952506 6.762119 28 C 6.077176 9.997029 13.545307 7.479255 8.732973 29 C 6.294782 9.453513 12.320247 6.121584 7.912527 30 C 6.766916 10.333555 13.497426 7.299380 8.831788 31 C 8.191442 11.725228 14.758608 8.526336 10.072650 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269225 3.896045 7.443201 2.597141 2.072888 34 H 3.415771 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943076 6.933364 2.538685 5.199126 36 H 4.784626 3.886552 5.443212 3.111494 5.176061 37 H 3.822166 4.584079 7.064573 3.852313 5.940668 38 H 5.207314 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850860 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865796 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185410 6.699325 44 H 8.004502 6.397769 7.120059 4.610580 3.131596 45 H 4.432605 8.676101 12.666102 7.030071 7.904675 46 H 4.910274 7.487807 10.185464 4.056407 6.159572 47 H 6.775011 10.844649 14.532177 8.507406 9.611292 48 H 7.118726 9.942344 12.448710 6.294214 8.255015 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613807 10.723473 12.710802 0.000000 10 C 3.236538 2.974447 4.501665 10.401258 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589696 2.429041 3.609086 10.457773 1.547261 13 C 4.676622 3.424646 4.417046 11.843394 1.535092 14 C 3.025817 5.383727 7.030214 10.099180 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525703 4.317969 4.703921 12.941582 2.577641 17 C 5.505028 3.702886 4.731616 12.238669 2.548810 18 C 1.377645 5.990290 7.755335 6.865801 4.445027 19 C 6.856085 5.240382 5.256582 14.238102 3.867873 20 C 6.840059 4.732489 5.278710 13.591583 3.844895 21 C 6.059753 2.198949 1.324540 12.302140 3.606845 22 C 2.315221 6.470647 7.940422 7.774370 4.816265 23 C 7.400056 5.387967 5.502784 14.510721 4.332961 24 C 2.454967 6.712603 8.607653 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759070 4.127519 26 C 3.746239 7.842358 9.618861 4.833166 6.829475 27 C 2.831109 6.586647 8.664926 4.833638 5.645451 28 C 4.880870 8.714120 10.557242 3.511223 7.934495 29 C 4.216774 7.598328 9.692190 3.511351 6.936913 30 C 5.074218 8.609378 10.595653 2.591960 7.986455 31 C 6.468753 9.746044 11.737772 1.163423 9.305570 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970876 2.734713 4.159713 9.485878 2.161044 34 H 4.074957 3.303581 3.919787 11.141786 2.194438 35 H 2.799475 5.293837 7.179042 9.319716 2.834256 36 H 4.064362 5.510670 6.987080 11.066633 2.768446 37 H 3.256429 6.387341 7.988725 10.133144 3.502421 38 H 3.794131 1.917405 4.051976 9.748872 1.934172 39 H 5.280012 3.544846 4.959307 11.540106 2.710778 40 H 7.586877 6.078515 5.815610 15.075748 4.730490 41 H 7.581911 5.305510 5.861628 14.001735 4.714329 42 H 6.413341 3.228129 2.153288 12.907874 4.017076 43 H 3.359356 7.332399 8.683958 7.746090 5.836166 44 H 7.100665 2.103225 2.150503 11.919388 4.961067 45 H 4.111276 8.209216 9.820584 5.633535 7.105760 46 H 2.449960 5.903346 8.063297 5.652172 4.887390 47 H 5.847372 9.634396 11.394750 3.494536 8.903741 48 H 4.845005 7.779962 9.937732 3.494976 7.277167 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911169 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178117 6.532586 24 C 4.943059 5.585575 7.055354 5.333667 3.585249 25 C 5.644480 3.479057 4.239464 6.575312 6.147462 26 C 6.174473 6.688176 8.337499 6.627290 4.732190 27 C 5.224457 5.883605 7.089640 5.357425 4.124227 28 C 7.366641 7.826861 9.445986 7.699123 5.980001 29 C 6.587400 7.148838 8.359964 6.632372 5.509919 30 C 7.549445 8.033880 9.461545 7.706459 6.310486 31 C 8.923874 9.358653 10.762276 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873429 3.944150 6.408331 5.626687 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831417 8.593215 6.950197 4.863820 46 H 4.571834 5.323627 6.260983 4.575006 3.717460 47 H 8.306026 8.709630 10.421894 8.682959 6.876285 48 H 7.049860 7.605363 8.620295 6.947988 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828982 4.544743 4.997705 22 C 6.662967 7.301156 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810364 1.470278 9.276802 9.178481 25 C 4.912884 4.341653 7.251664 5.585755 5.076139 26 C 9.126863 9.157729 2.511187 10.493888 10.524522 27 C 8.144120 7.609807 2.482893 9.442484 8.977628 28 C 10.326903 10.156529 3.780587 11.685774 11.535621 29 C 9.465719 8.779354 3.762906 10.747302 10.137005 30 C 10.484851 9.992766 4.273870 11.806909 11.365622 31 C 11.831721 11.212121 5.702387 13.139240 12.575107 32 H 2.737901 3.859546 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749080 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346535 3.010268 5.347815 4.128542 3.849188 37 H 4.527170 4.637219 4.296700 5.489203 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103967 4.406802 5.371746 43 H 7.581780 8.340966 2.220628 8.923812 9.593778 44 H 5.799100 4.891735 7.954054 6.368646 5.532801 45 H 9.238803 9.539181 2.745818 10.610350 10.881960 46 H 7.395887 6.665389 2.671192 8.646767 8.018314 47 H 11.250406 11.179499 4.655670 12.619087 12.558316 48 H 9.814884 8.872304 4.630204 11.040469 10.194968 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826007 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632855 7.949311 0.000000 26 C 8.828420 3.025231 11.105838 1.403814 9.022528 27 C 8.041595 3.778206 9.785988 1.403238 7.817394 28 C 9.876120 4.409236 12.213816 2.425990 9.857280 29 C 9.176663 4.960038 11.021595 2.426899 8.762345 30 C 10.039326 5.218966 12.181362 2.803782 9.743144 31 C 11.268931 6.623843 13.453291 4.232318 10.823914 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666670 3.871360 34 H 2.646680 4.615632 5.107841 6.067943 4.137770 35 H 6.411161 4.871914 5.726663 4.901803 6.528286 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009777 4.634393 5.932517 5.354972 7.593357 38 H 3.677002 5.670895 5.123913 5.636891 3.138651 39 H 4.687386 7.285907 3.372849 7.435453 4.275813 40 H 5.059320 8.515699 2.162760 9.990762 6.337128 41 H 5.779086 9.440017 2.145572 9.850989 5.538659 42 H 1.081144 6.945252 5.176476 8.215612 3.150730 43 H 7.614841 1.080596 9.826471 2.948716 8.471007 44 H 3.136871 8.480021 6.223236 8.510760 1.081498 45 H 8.942358 2.727344 11.341555 2.165877 9.362297 46 H 7.479914 4.044897 8.891463 2.147419 7.156006 47 H 10.703468 5.067723 13.198254 3.408812 10.743191 48 H 9.535031 5.902241 11.182562 3.410022 8.901853 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707893 5.028320 6.822344 6.262820 7.067329 34 H 7.065999 6.564300 8.294458 7.870190 8.655774 35 H 6.256892 4.668148 7.194356 5.858261 7.028495 36 H 7.707905 6.349598 8.765014 7.592254 8.719507 37 H 6.543167 5.512445 7.634149 6.767550 7.736768 38 H 6.934129 5.335478 7.797964 6.410981 7.574408 39 H 8.812261 7.056630 9.703352 8.133872 9.406229 40 H 11.149388 10.264003 12.389972 11.596259 12.600458 41 H 11.223370 9.518530 12.161473 10.600362 11.882893 42 H 9.150926 8.588410 10.278317 9.779135 10.570103 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581270 8.231401 10.303964 9.056112 10.066714 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387488 3.251306 0.000000 34 H 10.019279 2.606012 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526612 1.776005 37 H 9.044175 2.473664 4.855104 4.877538 1.774104 38 H 8.744742 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320248 4.530260 4.581015 3.546730 40 H 13.959455 4.494255 6.149639 4.650774 6.436857 41 H 13.029533 5.807204 6.601972 6.115737 5.556075 42 H 11.845468 4.914978 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666864 5.398417 5.927472 44 H 11.051082 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863126 7.048852 6.739115 46 H 4.596370 5.574224 4.595018 6.094919 3.779700 47 H 2.676302 8.956377 7.684069 9.112660 8.223836 48 H 2.676193 8.049180 6.786271 8.418484 6.057712 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172999 4.713254 2.411310 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420080 7.187052 4.508347 5.357646 4.703174 43 H 6.815521 5.592637 6.667336 8.347184 9.355418 44 H 7.266685 8.339094 3.662640 4.659945 7.155291 45 H 8.033950 6.786153 7.429874 9.305707 11.177194 46 H 5.498492 4.863200 4.476350 6.057116 9.519918 47 H 9.759729 8.564842 8.809380 10.753042 13.285377 48 H 7.824542 7.156751 6.530067 8.121806 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610395 0.000000 44 H 5.806055 4.167960 9.290782 0.000000 45 H 11.653422 9.142826 2.248907 10.002651 0.000000 46 H 8.511191 8.086845 4.799165 7.546966 4.298550 47 H 13.206596 11.058681 4.699853 11.195278 2.451375 48 H 10.553508 10.223813 6.348142 9.081327 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797597463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1419 439. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000403 -0.000003172 -0.000001996 2 9 0.000000271 -0.000002299 -0.000000825 3 9 -0.000000196 0.000001449 -0.000000263 4 8 -0.000000201 0.000001506 0.000000620 5 7 0.000000034 -0.000000961 0.000002821 6 7 0.000000169 -0.000000255 -0.000001278 7 7 -0.000000230 0.000000322 0.000003910 8 7 -0.000000147 -0.000001008 0.000005229 9 7 -0.000000282 0.000002389 0.000000015 10 6 -0.000000052 0.000000123 0.000000058 11 6 0.000000076 -0.000000407 -0.000001679 12 6 0.000000087 -0.000001275 0.000001308 13 6 -0.000000086 0.000000408 -0.000000002 14 6 -0.000000039 0.000001094 -0.000002864 15 6 0.000000244 -0.000001023 -0.000001727 16 6 0.000000173 -0.000000743 -0.000000430 17 6 -0.000000220 0.000002012 0.000000362 18 6 0.000000131 -0.000001206 -0.000001578 19 6 0.000000082 -0.000000463 -0.000000490 20 6 -0.000000260 0.000002390 0.000000227 21 6 0.000000193 -0.000002012 0.000003856 22 6 0.000000421 -0.000002796 -0.000001898 23 6 -0.000000120 0.000001128 -0.000000179 24 6 0.000000078 -0.000000471 -0.000001129 25 6 -0.000000104 0.000000235 0.000005061 26 6 0.000000118 -0.000001391 -0.000001282 27 6 -0.000000130 0.000001184 -0.000000631 28 6 0.000000111 -0.000000687 -0.000000835 29 6 -0.000000313 0.000001945 -0.000000507 30 6 -0.000000153 0.000000999 -0.000000535 31 6 -0.000000074 0.000001808 -0.000000288 32 1 0.000000228 -0.000001347 -0.000002137 33 1 0.000000125 -0.000001512 0.000001441 34 1 0.000000266 -0.000002508 0.000000880 35 1 -0.000000155 0.000002076 -0.000002448 36 1 -0.000000080 0.000001588 -0.000002917 37 1 0.000000056 0.000000725 -0.000004105 38 1 -0.000000226 0.000001525 0.000001799 39 1 -0.000000382 0.000002966 0.000000646 40 1 0.000000185 -0.000001427 -0.000000853 41 1 -0.000000441 0.000003603 0.000000515 42 1 0.000000213 -0.000003026 0.000003444 43 1 0.000000504 -0.000003832 -0.000001988 44 1 -0.000000352 0.000001218 0.000006077 45 1 0.000000378 -0.000002671 -0.000001584 46 1 -0.000000174 0.000001925 -0.000000653 47 1 0.000000222 -0.000001371 -0.000001043 48 1 -0.000000353 0.000003245 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001644 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 0.000000027 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 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.54544696D-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= 5.24893242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003085 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13821 D30 -0.92506 -0.00000 0.00000 -0.00001 -0.00001 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00001 -0.00001 1.24619 D32 -2.98928 -0.00000 0.00000 -0.00001 -0.00001 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00001 -0.00001 -2.99515 D34 -0.82389 -0.00000 0.00000 -0.00001 -0.00001 -0.82389 D35 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D36 1.17114 -0.00000 0.00000 -0.00001 -0.00001 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00001 -0.00001 -2.94078 D38 -0.89308 -0.00000 0.00000 -0.00001 -0.00001 -0.89308 D39 1.15736 0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 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0.00000 -0.00002 -0.00002 -2.17326 D66 0.93699 -0.00000 0.00000 -0.00002 -0.00002 0.93697 D67 -0.11121 -0.00000 0.00000 -0.00002 -0.00002 -0.11123 D68 2.99902 -0.00000 0.00000 -0.00002 -0.00002 2.99901 D69 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00000 -0.00002 -0.00002 -3.12382 D90 0.01807 -0.00000 0.00000 -0.00002 -0.00002 0.01805 D91 0.01639 -0.00000 0.00000 -0.00003 -0.00003 0.01637 D92 -3.12492 -0.00000 0.00000 -0.00003 -0.00003 -3.12495 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14146 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000031 0.000004 NO Predicted change in Energy=-3.691655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712692 2.562056 2 9 0 -3.569348 -1.145733 1.730529 3 9 0 -7.009912 -1.112730 -1.440191 4 8 0 -0.873817 0.292712 -1.257320 5 7 0 -2.132575 2.040585 0.733046 6 7 0 1.550757 -1.017039 0.228917 7 7 0 -1.825385 2.744023 -0.379273 8 7 0 -3.487117 3.761011 0.754752 9 7 0 8.663346 0.924491 -1.671506 10 6 0 -1.561684 -0.208895 -0.138291 11 6 0 -0.886400 -1.561296 0.255632 12 6 0 -1.439532 0.801500 1.027127 13 6 0 -3.038333 -0.457151 -0.476495 14 6 0 -0.805038 -2.512121 -0.941760 15 6 0 0.478820 -1.382240 0.865496 16 6 0 -3.969024 -0.908917 0.460803 17 6 0 -3.519359 -0.240488 -1.770142 18 6 0 2.652610 -0.967563 1.054372 19 6 0 -5.304026 -1.136694 0.169120 20 6 0 -4.850814 -0.454912 -2.114226 21 6 0 -3.124153 2.658659 1.393095 22 6 0 2.404561 -1.314476 2.360300 23 6 0 -5.722117 -0.900000 -1.132134 24 6 0 3.949591 -0.565399 0.490614 25 6 0 -2.668001 3.763311 -0.322828 26 6 0 5.112975 -0.515758 1.274685 27 6 0 4.036600 -0.219812 -0.866617 28 6 0 6.325373 -0.133859 0.724839 29 6 0 5.244038 0.163684 -1.428418 30 6 0 6.398427 0.209031 -0.633954 31 6 0 7.646717 0.603349 -1.205795 32 1 0 -1.526319 -2.011768 1.020288 33 1 0 -0.381757 1.026963 1.184789 34 1 0 -1.860933 0.400201 1.948576 35 1 0 -0.152372 -2.098477 -1.711925 36 1 0 -1.796663 -2.676612 -1.370954 37 1 0 -0.403192 -3.478121 -0.625132 38 1 0 -1.073608 1.247793 -1.313391 39 1 0 -2.815778 0.099206 -2.521700 40 1 0 -5.988853 -1.485990 0.932569 41 1 0 -5.210546 -0.283209 -3.122446 42 1 0 -3.537400 2.281058 2.318037 43 1 0 3.087669 -1.359701 3.196366 44 1 0 -2.682509 4.530221 -1.085244 45 1 0 5.078432 -0.778110 2.326777 46 1 0 3.139444 -0.256409 -1.473972 47 1 0 7.217691 -0.099610 1.340649 48 1 0 5.299243 0.428797 -2.478942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610003 4.273436 6.297648 0.000000 5 N 5.074679 3.634820 6.201191 2.932762 0.000000 6 N 2.562363 5.337310 8.722392 3.130959 4.813538 7 N 5.929246 4.756351 6.548237 2.772251 1.351460 8 N 7.155191 5.003503 6.401656 4.786112 2.189776 9 N 9.352502 12.864621 15.806795 9.567036 11.116629 10 C 3.860802 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671430 2.970288 6.386005 2.407820 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919260 14 C 3.916601 4.080386 6.380218 2.823366 5.029360 15 C 1.749877 4.146310 7.840276 3.023481 4.307280 16 C 5.229544 1.352045 3.591979 3.738471 3.485144 17 C 6.259288 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261126 9.980393 4.400898 5.661290 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958079 3.845186 6.111465 4.205522 1.341979 22 C 1.711924 6.009383 10.154641 5.139844 5.872819 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642553 11.141735 5.201624 6.621379 25 C 7.071398 5.396982 6.623931 4.017142 2.090296 26 C 4.702047 8.717075 12.437496 6.550294 7.702354 27 C 4.977346 8.090299 11.097374 4.952527 6.762177 28 C 6.077175 9.997040 13.545307 7.479255 8.732992 29 C 6.294782 9.453533 12.320253 6.121607 7.912591 30 C 6.766916 10.333572 13.497430 7.299392 8.831833 31 C 8.191442 11.725246 14.758612 8.526350 10.072701 32 H 2.767061 2.329898 6.077171 3.305130 4.107508 33 H 3.269202 3.896046 7.443200 2.597141 2.072888 34 H 3.415758 2.314333 6.347021 3.356147 2.059651 35 H 4.385589 4.943069 6.933353 2.538688 5.199127 36 H 4.784633 3.886540 5.443205 3.111501 5.176060 37 H 3.822181 4.584072 7.064569 3.852315 5.940668 38 H 5.207296 4.606857 6.389667 0.977364 2.436767 39 H 6.469593 4.494351 4.497689 2.325363 3.850856 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865782 3.476936 6.140066 4.881739 2.131563 43 H 2.446002 6.819849 11.113946 6.185399 6.699316 44 H 8.004480 6.397774 7.120063 4.610581 3.131596 45 H 4.432603 8.676103 12.666099 7.030055 7.904659 46 H 4.910276 7.487830 10.185472 4.056443 6.159650 47 H 6.775010 10.844657 14.532177 8.507400 9.611300 48 H 7.118727 9.942368 12.448718 6.294247 8.255098 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963221 2.254247 0.000000 9 N 7.613807 10.723527 12.710874 0.000000 10 C 3.236546 2.974448 4.501664 10.401276 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589715 2.429041 3.609085 10.457814 1.547261 13 C 4.676626 3.424648 4.417043 11.843407 1.535092 14 C 3.025810 5.383730 7.030212 10.099165 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525708 4.317973 4.703920 12.941596 2.577641 17 C 5.505029 3.702887 4.731609 12.238677 2.548809 18 C 1.377645 5.990297 7.755349 6.865801 4.445030 19 C 6.856089 5.240386 5.256580 14.238114 3.867873 20 C 6.840060 4.732490 5.278703 13.591588 3.844895 21 C 6.059773 2.198949 1.324540 12.302205 3.606843 22 C 2.315221 6.470636 7.940418 7.774370 4.816261 23 C 7.400058 5.387970 5.502780 14.510728 4.332961 24 C 2.454968 6.712624 8.607684 5.395741 5.558486 25 C 6.399539 1.323683 1.353564 11.759135 4.127520 26 C 3.746239 7.842359 9.618870 4.833166 6.829475 27 C 2.831109 6.586706 8.664994 4.833638 5.645473 28 C 4.880871 8.714134 10.557266 3.511224 7.934500 29 C 4.216774 7.598394 9.692268 3.511352 6.936937 30 C 5.074219 8.609421 10.595709 2.591960 7.986470 31 C 6.468754 9.746094 11.737838 1.163423 9.305587 32 H 3.329287 4.966464 6.102476 10.940597 2.143340 33 H 2.970900 2.734712 4.159713 9.485927 2.161044 34 H 4.074976 3.303581 3.919787 11.141828 2.194438 35 H 2.799468 5.293840 7.179041 9.319703 2.834255 36 H 4.064356 5.510675 6.987077 11.066620 2.768447 37 H 3.256416 6.387344 7.988724 10.133114 3.502421 38 H 3.794137 1.917407 4.051976 9.748900 1.934172 39 H 5.280012 3.544845 4.959299 11.540113 2.710778 40 H 7.586881 6.078520 5.815610 15.075761 4.730490 41 H 7.581910 5.305511 5.861620 14.001737 4.714329 42 H 6.413363 3.228129 2.153288 12.907941 4.017073 43 H 3.359356 7.332384 8.683950 7.746089 5.836161 44 H 7.100680 2.103225 2.150503 11.919455 4.961068 45 H 4.111276 8.209191 9.820566 5.633536 7.105751 46 H 2.449961 5.903430 8.063385 5.652172 4.887423 47 H 5.847372 9.634397 11.394761 3.494536 8.903742 48 H 4.845006 7.780052 9.937834 3.494976 7.277198 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814218 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458246 5.915312 4.280833 2.221034 19 C 4.438828 4.407617 2.451930 4.833917 5.829798 20 C 4.749409 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634694 6.129176 5.439544 22 C 3.914202 4.586040 6.197380 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178112 6.532587 24 C 4.943059 5.585598 7.055360 5.333659 3.585249 25 C 5.644480 3.479057 4.239465 6.575314 6.147462 26 C 6.174473 6.688183 8.337499 6.627290 4.732189 27 C 5.224457 5.883652 7.089655 5.357405 4.124227 28 C 7.366641 7.826878 9.445990 7.699119 5.980001 29 C 6.587401 7.148889 8.359980 6.632351 5.509920 30 C 7.549445 8.033916 9.461556 7.706446 6.310486 31 C 8.923875 9.358692 10.762288 9.011550 7.720852 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134423 35 H 2.167635 4.191545 3.542459 1.090975 2.748545 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787769 3.751621 39 H 3.767405 3.870586 2.131180 3.654902 4.951985 40 H 5.147712 5.092924 3.427759 5.606959 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944144 6.408326 5.626691 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490804 4.462114 5.036970 7.289723 6.982591 45 H 6.362566 6.831406 8.593208 6.950205 4.863820 46 H 4.571835 5.323690 6.261005 4.574977 3.717461 47 H 8.306027 8.709638 10.421895 8.682959 6.876284 48 H 7.049861 7.605426 8.620318 6.947961 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826399 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308980 6.828998 4.544740 4.997698 22 C 6.662970 7.301153 1.373800 8.015934 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926119 7.810365 1.470278 9.276808 9.178481 25 C 4.912886 4.341651 7.251673 5.585758 5.076138 26 C 9.126866 9.157726 2.511187 10.493891 10.524519 27 C 8.144135 7.609817 2.482893 9.442496 8.977635 28 C 10.326909 10.156528 3.780587 11.685779 11.535619 29 C 9.465735 8.779366 3.762906 10.747314 10.137012 30 C 10.484863 9.992771 4.273870 11.806918 11.365625 31 C 11.831735 11.212128 5.702388 13.139250 12.575112 32 H 2.737903 3.859552 4.307549 3.970052 4.827136 33 H 4.140081 4.492504 3.633528 5.471903 5.749080 34 H 2.893321 4.121859 4.800256 4.169340 5.116342 35 H 4.550015 3.846052 4.098694 5.568025 4.993847 36 H 3.346525 3.010271 5.347812 4.128531 3.849187 37 H 4.527166 4.637220 4.296692 5.489198 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716390 4.803304 7.103986 4.406795 5.371736 43 H 7.581783 8.340963 2.220628 8.923816 9.593776 44 H 5.799103 4.891735 7.954061 6.368650 5.532802 45 H 9.238801 9.539172 2.745818 10.610349 10.881952 46 H 7.395907 6.665405 2.671192 8.646782 8.018325 47 H 11.250409 11.179495 4.655670 12.619090 12.558312 48 H 9.814905 8.872321 4.630204 11.040485 10.194979 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078410 8.855043 0.000000 24 C 7.826038 2.538496 9.812604 0.000000 25 C 2.091106 7.662506 5.632856 7.949336 0.000000 26 C 8.828432 3.025230 11.105838 1.403814 9.022531 27 C 8.041659 3.778206 9.785996 1.403238 7.817459 28 C 9.876146 4.409235 12.213817 2.425990 9.857298 29 C 9.176734 4.960038 11.021604 2.426899 8.762420 30 C 10.039379 5.218965 12.181367 2.803782 9.743194 31 C 11.268992 6.623842 13.453297 4.232318 10.823974 32 H 4.950246 4.211136 4.844963 5.688421 6.038124 33 H 3.197899 3.824622 6.131945 4.666698 3.871359 34 H 2.646679 4.615634 5.107840 6.067967 4.137770 35 H 6.411160 4.871918 5.726654 4.901796 6.528288 36 H 6.153642 5.781692 4.315387 6.398601 6.582583 37 H 7.009774 4.634398 5.932514 5.354956 7.593358 38 H 3.677002 5.670882 5.123915 5.636899 3.138652 39 H 4.687378 7.285902 3.372849 7.435452 4.275809 40 H 5.059318 8.515705 2.162761 9.990769 6.337132 41 H 5.779077 9.440015 2.145572 9.850987 5.538657 42 H 1.081144 6.945255 5.176466 8.215645 3.150730 43 H 7.614836 1.080596 9.826472 2.948715 8.470993 44 H 3.136871 8.480008 6.223240 8.510782 1.081498 45 H 8.942345 2.727343 11.341551 2.165877 9.362272 46 H 7.479996 4.044898 8.891474 2.147419 7.156095 47 H 10.703482 5.067722 13.198254 3.408812 10.743194 48 H 9.535122 5.902241 11.182574 3.410022 8.901954 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521069 8.394645 33 H 5.707902 5.028379 6.822364 6.262880 7.067371 34 H 7.066011 6.564345 8.294478 7.870238 8.655810 35 H 6.256893 4.668127 7.194353 5.858241 7.028483 36 H 7.707905 6.349581 8.765011 7.592236 8.719496 37 H 6.543164 5.512408 7.634140 6.767512 7.736743 38 H 6.934123 5.335513 7.797966 6.411020 7.574429 39 H 8.812255 7.056639 9.703348 8.133883 9.406233 40 H 11.149393 10.264014 12.389978 11.596271 12.600468 41 H 11.223365 9.518534 12.161469 10.600366 11.882893 42 H 9.150943 8.588472 10.278346 9.779205 10.570157 43 H 2.916670 4.325234 4.253688 5.325342 5.300320 44 H 9.581270 8.231466 10.303979 9.056189 10.066764 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387535 3.251302 0.000000 34 H 10.019318 2.606008 1.778809 0.000000 35 H 8.269330 3.059451 4.267545 4.749931 0.000000 36 H 9.998143 2.496626 4.717016 4.526609 1.776005 37 H 9.044147 2.473664 4.855106 4.877537 1.774104 38 H 8.744768 4.034321 2.601601 3.461029 3.493570 39 H 10.556968 4.320254 4.530259 4.581014 3.546728 40 H 13.959467 4.494257 6.149639 4.650775 6.436847 41 H 13.029534 5.807210 6.601971 6.115735 5.556068 42 H 11.845530 4.914973 3.579817 2.546501 6.846849 43 H 6.634569 5.142897 4.666854 5.398417 5.927476 44 H 11.051143 6.969050 4.766479 5.190001 7.122778 45 H 4.580784 6.844820 5.863113 7.048847 6.739124 46 H 4.596370 5.574223 4.595096 6.094976 3.779667 47 H 2.676302 8.956377 7.684079 9.112673 8.223838 48 H 2.676193 8.049178 6.786345 8.418542 6.057684 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173007 4.713259 2.411310 0.000000 40 H 4.929326 6.131446 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300651 42 H 6.420071 7.187048 4.508346 5.357637 4.703168 43 H 6.815524 5.592644 6.667321 8.347177 9.355424 44 H 7.266690 8.339096 3.662641 4.659942 7.155297 45 H 8.033957 6.786165 7.429852 9.305695 11.177195 46 H 5.498467 4.863149 4.476407 6.057133 9.519932 47 H 9.759729 8.564840 8.809374 10.753035 13.285382 48 H 7.824518 7.156702 6.530122 8.121823 11.946795 41 42 43 44 45 41 H 0.000000 42 H 6.242896 0.000000 43 H 10.485542 7.610396 0.000000 44 H 5.806055 4.167960 9.290765 0.000000 45 H 11.653413 9.142820 2.248905 10.002623 0.000000 46 H 8.511199 8.086923 4.799166 7.547057 4.298550 47 H 13.206589 11.058700 4.699851 11.195278 2.451375 48 H 10.553516 10.223900 6.348142 9.081433 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790740636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000484 -0.000003094 -0.000002265 2 9 0.000000329 -0.000002310 -0.000000725 3 9 -0.000000091 0.000001467 -0.000000226 4 8 -0.000000187 0.000001465 0.000000582 5 7 0.000000060 -0.000001096 0.000003034 6 7 -0.000000083 -0.000000234 -0.000001436 7 7 -0.000000084 0.000000431 0.000003534 8 7 0.000000104 -0.000001203 0.000005229 9 7 -0.000000337 0.000002372 0.000000043 10 6 0.000000069 0.000000011 0.000000100 11 6 0.000000131 -0.000000330 -0.000001666 12 6 0.000000150 -0.000001442 0.000001305 13 6 0.000000030 0.000000493 -0.000000040 14 6 -0.000000023 0.000001106 -0.000002849 15 6 0.000000066 -0.000001149 -0.000001574 16 6 -0.000000033 -0.000000793 -0.000000390 17 6 -0.000000290 0.000002003 0.000000245 18 6 0.000000264 -0.000001225 -0.000001277 19 6 0.000000055 -0.000000436 -0.000000584 20 6 -0.000000346 0.000002346 0.000000302 21 6 -0.000000102 -0.000001659 0.000003823 22 6 0.000000380 -0.000002881 -0.000001759 23 6 -0.000000123 0.000001148 -0.000000190 24 6 0.000000150 -0.000000458 -0.000001144 25 6 -0.000000358 0.000000284 0.000005262 26 6 0.000000289 -0.000001371 -0.000001249 27 6 -0.000000092 0.000001240 -0.000000846 28 6 0.000000092 -0.000000648 -0.000001031 29 6 -0.000000144 0.000001961 -0.000000376 30 6 -0.000000126 0.000001008 -0.000000500 31 6 -0.000000161 0.000001793 -0.000000253 32 1 0.000000225 -0.000001340 -0.000002144 33 1 0.000000128 -0.000001482 0.000001423 34 1 0.000000244 -0.000002500 0.000000887 35 1 -0.000000162 0.000002080 -0.000002443 36 1 -0.000000101 0.000001588 -0.000002928 37 1 0.000000048 0.000000735 -0.000004107 38 1 -0.000000266 0.000001570 0.000001822 39 1 -0.000000338 0.000002957 0.000000636 40 1 0.000000208 -0.000001410 -0.000000863 41 1 -0.000000424 0.000003601 0.000000520 42 1 0.000000259 -0.000003024 0.000003417 43 1 0.000000518 -0.000003829 -0.000002019 44 1 -0.000000329 0.000001164 0.000006082 45 1 0.000000355 -0.000002695 -0.000001547 46 1 -0.000000240 0.000001920 -0.000000648 47 1 0.000000178 -0.000001386 -0.000001054 48 1 -0.000000378 0.000003254 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001645 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 0.000000038 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= 3.23D-11 DEPred=-3.69D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.86696192D-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: 0.20628 0.79372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001941 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.057344D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712704 2.562057 2 9 0 -3.569347 -1.145723 1.730534 3 9 0 -7.009914 -1.112727 -1.440182 4 8 0 -0.873816 0.292701 -1.257325 5 7 0 -2.132566 2.040586 0.733035 6 7 0 1.550755 -1.017041 0.228920 7 7 0 -1.825377 2.744018 -0.379289 8 7 0 -3.487103 3.761016 0.754735 9 7 0 8.663336 0.924519 -1.671500 10 6 0 -1.561683 -0.208900 -0.138293 11 6 0 -0.886402 -1.561300 0.255635 12 6 0 -1.439526 0.801501 1.027120 13 6 0 -3.038333 -0.457154 -0.476494 14 6 0 -0.805042 -2.512129 -0.941754 15 6 0 0.478819 -1.382245 0.865499 16 6 0 -3.969024 -0.908912 0.460808 17 6 0 -3.519360 -0.240496 -1.770141 18 6 0 2.652609 -0.967569 1.054375 19 6 0 -5.304027 -1.136687 0.169127 20 6 0 -4.850815 -0.454918 -2.114223 21 6 0 -3.124141 2.658666 1.393083 22 6 0 2.404561 -1.314487 2.360302 23 6 0 -5.722118 -0.899999 -1.132128 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667990 3.763309 -0.322847 26 6 0 5.112979 -0.515787 1.274680 27 6 0 4.036589 -0.219778 -0.866606 28 6 0 6.325375 -0.133882 0.724835 29 6 0 5.244025 0.163725 -1.428406 30 6 0 6.398421 0.209044 -0.633950 31 6 0 7.646709 0.603370 -1.205790 32 1 0 -1.526322 -2.011768 1.020293 33 1 0 -0.381751 1.026961 1.184780 34 1 0 -1.860928 0.400207 1.948571 35 1 0 -0.152374 -2.098490 -1.711919 36 1 0 -1.796667 -2.676619 -1.370947 37 1 0 -0.403198 -3.478130 -0.625122 38 1 0 -1.073605 1.247783 -1.313401 39 1 0 -2.815779 0.099193 -2.521702 40 1 0 -5.988853 -1.485978 0.932579 41 1 0 -5.210548 -0.283219 -3.122443 42 1 0 -3.537388 2.281072 2.318028 43 1 0 3.087669 -1.359713 3.196367 44 1 0 -2.682497 4.530215 -1.085266 45 1 0 5.078443 -0.778169 2.326765 46 1 0 3.139428 -0.256354 -1.473954 47 1 0 7.217698 -0.099655 1.340639 48 1 0 5.299223 0.428865 -2.478923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610008 4.273436 6.297647 0.000000 5 N 5.074689 3.634819 6.201192 2.932761 0.000000 6 N 2.562362 5.337307 8.722392 3.130957 4.813530 7 N 5.929256 4.756350 6.548237 2.772250 1.351460 8 N 7.155200 5.003503 6.401658 4.786112 2.189777 9 N 9.352502 12.864613 15.806791 9.567027 11.116604 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372145 4.139073 2.420148 2.919260 14 C 3.916597 4.080389 6.380220 2.823365 5.029360 15 C 1.749877 4.146308 7.840276 3.023482 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485144 17 C 6.259291 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980392 4.400899 5.661286 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845186 6.111467 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139848 5.872822 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642549 11.141734 5.201621 6.621369 25 C 7.071408 5.396981 6.623931 4.017142 2.090296 26 C 4.702048 8.717075 12.437497 6.550299 7.702360 27 C 4.977345 8.090289 11.097368 4.952512 6.762143 28 C 6.077176 9.997038 13.545308 7.479257 8.732992 29 C 6.294782 9.453522 12.320247 6.121591 7.912555 30 C 6.766916 10.333565 13.497427 7.299385 8.831813 31 C 8.191442 11.725239 14.758608 8.526342 10.072678 32 H 2.767060 2.329898 6.077170 3.305130 4.107508 33 H 3.269212 3.896046 7.443201 2.597141 2.072888 34 H 3.415765 2.314333 6.347021 3.356147 2.059651 35 H 4.385586 4.943071 6.933356 2.538687 5.199127 36 H 4.784630 3.886544 5.443207 3.111499 5.176060 37 H 3.822174 4.584074 7.064570 3.852314 5.940668 38 H 5.207303 4.606857 6.389667 0.977364 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850857 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476937 6.140069 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185403 6.699321 44 H 8.004490 6.397773 7.120063 4.610581 3.131596 45 H 4.432604 8.676108 12.666104 7.030067 7.904682 46 H 4.910275 7.487815 10.185463 4.056416 6.159599 47 H 6.775011 10.844658 14.532179 8.507406 9.611309 48 H 7.118726 9.942354 12.448709 6.294224 8.255048 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963213 2.254247 0.000000 9 N 7.613807 10.723501 12.710842 0.000000 10 C 3.236542 2.974448 4.501664 10.401267 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589708 2.429041 3.609086 10.457796 1.547261 13 C 4.676624 3.424648 4.417044 11.843400 1.535092 14 C 3.025813 5.383729 7.030213 10.099171 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525706 4.317972 4.703921 12.941589 2.577641 17 C 5.505028 3.702888 4.731611 12.238671 2.548809 18 C 1.377645 5.990294 7.755344 6.865801 4.445029 19 C 6.856087 5.240386 5.256581 14.238107 3.867873 20 C 6.840059 4.732491 5.278706 13.591583 3.844895 21 C 6.059765 2.198949 1.324540 12.302177 3.606844 22 C 2.315221 6.470641 7.940421 7.774370 4.816263 23 C 7.400057 5.387970 5.502782 14.510723 4.332961 24 C 2.454967 6.712615 8.607672 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759104 4.127519 26 C 3.746239 7.842367 9.618877 4.833166 6.829478 27 C 2.831109 6.586669 8.664954 4.833638 5.645459 28 C 4.880870 8.714135 10.557265 3.511224 7.934500 29 C 4.216774 7.598355 9.692224 3.511352 6.936923 30 C 5.074218 8.609401 10.595685 2.591960 7.986463 31 C 6.468754 9.746070 11.737809 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970891 2.734712 4.159713 9.485906 2.161044 34 H 4.074969 3.303581 3.919787 11.141811 2.194438 35 H 2.799471 5.293839 7.179041 9.319708 2.834255 36 H 4.064359 5.510674 6.987078 11.066625 2.768446 37 H 3.256421 6.387343 7.988724 10.133127 3.502421 38 H 3.794133 1.917406 4.051975 9.748885 1.934172 39 H 5.280011 3.544846 4.959301 11.540107 2.710778 40 H 7.586879 6.078520 5.815611 15.075754 4.730490 41 H 7.581910 5.305512 5.861623 14.001733 4.714329 42 H 6.413355 3.228129 2.153288 12.907913 4.017073 43 H 3.359356 7.332390 8.683955 7.746090 5.836163 44 H 7.100673 2.103225 2.150503 11.919422 4.961067 45 H 4.111276 8.209217 9.820594 5.633536 7.105761 46 H 2.449960 5.903373 8.063327 5.652172 4.887400 47 H 5.847372 9.634408 11.394772 3.494536 8.903746 48 H 4.845005 7.779995 9.937772 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814220 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458242 5.915311 4.280834 2.221034 19 C 4.438828 4.407617 2.451930 4.833919 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439543 22 C 3.914202 4.586043 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585589 7.055357 5.333661 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337502 6.627286 4.732189 27 C 5.224457 5.883626 7.089645 5.357416 4.124227 28 C 7.366641 7.826877 9.445990 7.699118 5.980001 29 C 6.587400 7.148862 8.359969 6.632362 5.509920 30 C 7.549445 8.033901 9.461550 7.706451 6.310486 31 C 8.923874 9.358675 10.762282 9.011555 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191544 3.542460 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606962 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408328 5.626690 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036970 7.289722 6.982591 45 H 6.362566 6.831424 8.593216 6.950195 4.863820 46 H 4.571834 5.323650 6.260989 4.574997 3.717460 47 H 8.306026 8.709644 10.421898 8.682954 6.876285 48 H 7.049860 7.605389 8.620302 6.947978 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308982 6.828993 4.544741 4.997700 22 C 6.662969 7.301155 1.373800 8.015934 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810364 1.470278 9.276805 9.178480 25 C 4.912886 4.341652 7.251669 5.585758 5.076139 26 C 9.126868 9.157729 2.511187 10.493892 10.524522 27 C 8.144126 7.609808 2.482893 9.442488 8.977628 28 C 10.326908 10.156529 3.780587 11.685778 11.535621 29 C 9.465725 8.779356 3.762906 10.747306 10.137005 30 C 10.484857 9.992767 4.273870 11.806913 11.365622 31 C 11.831728 11.212123 5.702388 13.139245 12.575108 32 H 2.737902 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633523 5.471903 5.749080 34 H 2.893321 4.121859 4.800251 4.169340 5.116343 35 H 4.550018 3.846054 4.098694 5.568028 4.993849 36 H 3.346528 3.010270 5.347812 4.128534 3.849187 37 H 4.527167 4.637220 4.296694 5.489200 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803307 7.103981 4.406797 5.371739 43 H 7.581783 8.340964 2.220628 8.923816 9.593777 44 H 5.799103 4.891736 7.954058 6.368650 5.532803 45 H 9.238807 9.539180 2.745818 10.610354 10.881959 46 H 7.395892 6.665391 2.671192 8.646770 8.018314 47 H 11.250411 11.179499 4.655670 12.619091 12.558316 48 H 9.814891 8.872307 4.630204 11.040473 10.194968 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826026 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632856 7.949326 0.000000 26 C 8.828438 3.025231 11.105839 1.403814 9.022540 27 C 8.041623 3.778205 9.785989 1.403238 7.817419 28 C 9.876144 4.409236 12.213818 2.425990 9.857299 29 C 9.176695 4.960038 11.021596 2.426899 8.762376 30 C 10.039357 5.218966 12.181364 2.803782 9.743171 31 C 11.268966 6.623843 13.453293 4.232318 10.823946 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824626 6.131946 4.666687 3.871360 34 H 2.646679 4.615636 5.107840 6.067959 4.137770 35 H 6.411160 4.871916 5.726656 4.901798 6.528287 36 H 6.153643 5.781690 4.315389 6.398603 6.582582 37 H 7.009775 4.634395 5.932515 5.354962 7.593358 38 H 3.677002 5.670887 5.123914 5.636895 3.138651 39 H 4.687380 7.285904 3.372849 7.435451 4.275810 40 H 5.059319 8.515704 2.162761 9.990766 6.337131 41 H 5.779080 9.440016 2.145572 9.850986 5.538658 42 H 1.081144 6.945257 5.176469 8.215634 3.150730 43 H 7.614840 1.080596 9.826472 2.948715 8.470999 44 H 3.136871 8.480014 6.223240 8.510772 1.081498 45 H 8.942370 2.727344 11.341556 2.165877 9.362301 46 H 7.479942 4.044897 8.891463 2.147419 7.156035 47 H 10.703491 5.067723 13.198256 3.408812 10.743207 48 H 9.535068 5.902241 11.182563 3.410022 8.901891 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394645 33 H 5.707907 5.028347 6.822363 6.262848 7.067354 34 H 7.066013 6.564321 8.294476 7.870213 8.655795 35 H 6.256889 4.668139 7.194351 5.858252 7.028488 36 H 7.707901 6.349591 8.765009 7.592246 8.719500 37 H 6.543159 5.512430 7.634139 6.767533 7.736753 38 H 6.934130 5.335490 7.797968 6.410995 7.574418 39 H 8.812259 7.056630 9.703350 8.133873 9.406229 40 H 11.149394 10.264007 12.389977 11.596263 12.600463 41 H 11.223368 9.518528 12.161471 10.600359 11.882890 42 H 9.150947 8.588438 10.278344 9.779168 10.570135 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581279 8.231425 10.303980 9.056142 10.066740 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387515 3.251303 0.000000 34 H 10.019302 2.606009 1.778809 0.000000 35 H 8.269335 3.059451 4.267543 4.749930 0.000000 36 H 9.998148 2.496626 4.717016 4.526610 1.776005 37 H 9.044159 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493569 39 H 10.556963 4.320252 4.530259 4.581014 3.546728 40 H 13.959461 4.494256 6.149639 4.650774 6.436850 41 H 13.029530 5.807208 6.601972 6.115735 5.556070 42 H 11.845505 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666859 5.398419 5.927474 44 H 11.051114 6.969050 4.766479 5.190001 7.122777 45 H 4.580784 6.844820 5.863134 7.048862 6.739114 46 H 4.596370 5.574223 4.595048 6.094941 3.779689 47 H 2.676302 8.956377 7.684086 9.112677 8.223832 48 H 2.676193 8.049179 6.786303 8.418509 6.057701 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173004 4.713257 2.411310 0.000000 40 H 4.929330 6.131448 6.056198 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357639 4.703170 43 H 6.815522 5.592640 6.667327 8.347180 9.355423 44 H 7.266689 8.339096 3.662641 4.659943 7.155296 45 H 8.033948 6.786148 7.429871 9.305704 11.177200 46 H 5.498484 4.863183 4.476366 6.057117 9.519921 47 H 9.759725 8.564833 8.809383 10.753040 13.285383 48 H 7.824533 7.156731 6.530086 8.121809 11.946784 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485543 7.610399 0.000000 44 H 5.806056 4.167960 9.290772 0.000000 45 H 11.653419 9.142842 2.248907 10.002653 0.000000 46 H 8.511189 8.086873 4.799165 7.546994 4.298550 47 H 13.206593 11.058708 4.699852 11.195292 2.451375 48 H 10.553506 10.223850 6.348142 9.081366 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793797934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000439 -0.000003135 -0.000002150 2 9 0.000000307 -0.000002304 -0.000000758 3 9 -0.000000142 0.000001461 -0.000000242 4 8 -0.000000184 0.000001469 0.000000587 5 7 -0.000000024 -0.000001027 0.000003043 6 7 0.000000034 -0.000000251 -0.000001371 7 7 -0.000000094 0.000000387 0.000003635 8 7 0.000000018 -0.000001193 0.000005293 9 7 -0.000000283 0.000002380 0.000000016 10 6 0.000000005 0.000000040 0.000000109 11 6 0.000000092 -0.000000353 -0.000001690 12 6 0.000000132 -0.000001401 0.000001311 13 6 -0.000000035 0.000000459 -0.000000043 14 6 -0.000000023 0.000001105 -0.000002864 15 6 0.000000156 -0.000001095 -0.000001636 16 6 0.000000062 -0.000000766 -0.000000431 17 6 -0.000000243 0.000002005 0.000000321 18 6 0.000000195 -0.000001204 -0.000001422 19 6 0.000000069 -0.000000449 -0.000000539 20 6 -0.000000303 0.000002368 0.000000261 21 6 0.000000017 -0.000001781 0.000003811 22 6 0.000000400 -0.000002852 -0.000001806 23 6 -0.000000132 0.000001136 -0.000000171 24 6 0.000000121 -0.000000458 -0.000001148 25 6 -0.000000274 0.000000294 0.000005158 26 6 0.000000220 -0.000001375 -0.000001251 27 6 -0.000000094 0.000001215 -0.000000775 28 6 0.000000106 -0.000000640 -0.000000992 29 6 -0.000000179 0.000001939 -0.000000395 30 6 -0.000000087 0.000001029 -0.000000555 31 6 -0.000000249 0.000001768 -0.000000211 32 1 0.000000230 -0.000001343 -0.000002137 33 1 0.000000129 -0.000001491 0.000001429 34 1 0.000000260 -0.000002493 0.000000867 35 1 -0.000000165 0.000002075 -0.000002437 36 1 -0.000000089 0.000001589 -0.000002921 37 1 0.000000051 0.000000731 -0.000004106 38 1 -0.000000252 0.000001565 0.000001808 39 1 -0.000000355 0.000002961 0.000000637 40 1 0.000000199 -0.000001418 -0.000000860 41 1 -0.000000436 0.000003603 0.000000510 42 1 0.000000257 -0.000003011 0.000003398 43 1 0.000000518 -0.000003831 -0.000002001 44 1 -0.000000337 0.000001191 0.000006069 45 1 0.000000362 -0.000002678 -0.000001556 46 1 -0.000000212 0.000001912 -0.000000646 47 1 0.000000187 -0.000001375 -0.000001042 48 1 -0.000000373 0.000003242 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001643 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 0.000000016 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= -2.64D-11 DEPred=-8.06D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.68770116D-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: 0.75126 0.24874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000729 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 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-0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? 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=-8.468599D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712718 2.562053 2 9 0 -3.569345 -1.145719 1.730536 3 9 0 -7.009918 -1.112719 -1.440173 4 8 0 -0.873817 0.292696 -1.257330 5 7 0 -2.132560 2.040585 0.733032 6 7 0 1.550754 -1.017044 0.228918 7 7 0 -1.825373 2.744015 -0.379294 8 7 0 -3.487094 3.761018 0.754736 9 7 0 8.663333 0.924533 -1.671492 10 6 0 -1.561682 -0.208903 -0.138296 11 6 0 -0.886403 -1.561304 0.255632 12 6 0 -1.439521 0.801499 1.027116 13 6 0 -3.038334 -0.457154 -0.476494 14 6 0 -0.805044 -2.512133 -0.941757 15 6 0 0.478818 -1.382251 0.865496 16 6 0 -3.969024 -0.908908 0.460810 17 6 0 -3.519363 -0.240497 -1.770140 18 6 0 2.652607 -0.967573 1.054373 19 6 0 -5.304028 -1.136681 0.169133 20 6 0 -4.850819 -0.454917 -2.114219 21 6 0 -3.124131 2.658668 1.393083 22 6 0 2.404560 -1.314499 2.360299 23 6 0 -5.722121 -0.899994 -1.132122 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667985 3.763307 -0.322850 26 6 0 5.112975 -0.515780 1.274683 27 6 0 4.036589 -0.219783 -0.866606 28 6 0 6.325370 -0.133870 0.724840 29 6 0 5.244024 0.163724 -1.428405 30 6 0 6.398418 0.209051 -0.633946 31 6 0 7.646706 0.603381 -1.205783 32 1 0 -1.526324 -2.011771 1.020289 33 1 0 -0.381745 1.026957 1.184773 34 1 0 -1.860921 0.400206 1.948569 35 1 0 -0.152375 -2.098495 -1.711923 36 1 0 -1.796670 -2.676620 -1.370952 37 1 0 -0.403203 -3.478134 -0.625126 38 1 0 -1.073606 1.247778 -1.313406 39 1 0 -2.815781 0.099189 -2.521703 40 1 0 -5.988854 -1.485969 0.932587 41 1 0 -5.210553 -0.283219 -3.122440 42 1 0 -3.537375 2.281075 2.318030 43 1 0 3.087668 -1.359728 3.196364 44 1 0 -2.682493 4.530212 -1.085270 45 1 0 5.078437 -0.778157 2.326769 46 1 0 3.139429 -0.256365 -1.473957 47 1 0 7.217692 -0.099637 1.340646 48 1 0 5.299225 0.428862 -2.478923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074693 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130958 4.813525 7 N 5.929262 4.756348 6.548234 2.772250 1.351461 8 N 7.155204 5.003500 6.401658 4.786113 2.189776 9 N 9.352502 12.864608 15.806792 9.567025 11.116591 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660827 21 C 5.958091 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139851 5.872822 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141734 5.201622 6.621361 25 C 7.071413 5.396978 6.623928 4.017142 2.090296 26 C 4.702048 8.717069 12.437496 6.550297 7.702347 27 C 4.977345 8.090287 11.097371 4.952513 6.762138 28 C 6.077176 9.997032 13.545307 7.479255 8.732978 29 C 6.294782 9.453519 12.320250 6.121591 7.912548 30 C 6.766916 10.333560 13.497428 7.299384 8.831802 31 C 8.191442 11.725234 14.758609 8.526341 10.072666 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415767 2.314332 6.347022 3.356147 2.059651 35 H 4.385583 4.943074 6.933361 2.538686 5.199126 36 H 4.784628 3.886549 5.443210 3.111496 5.176060 37 H 3.822171 4.584077 7.064571 3.852314 5.940668 38 H 5.207308 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865792 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185407 6.699322 44 H 8.004496 6.397770 7.120059 4.610581 3.131596 45 H 4.432604 8.676101 12.666101 7.030065 7.904668 46 H 4.910275 7.487815 10.185467 4.056419 6.159598 47 H 6.775011 10.844651 14.532177 8.507404 9.611293 48 H 7.118727 9.942352 12.448713 6.294225 8.255042 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723490 12.710826 0.000000 10 C 3.236540 2.974447 4.501664 10.401264 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457785 1.547261 13 C 4.676624 3.424646 4.417044 11.843398 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941586 2.577641 17 C 5.505029 3.702886 4.731613 12.238672 2.548809 18 C 1.377645 5.990292 7.755339 6.865801 4.445028 19 C 6.856086 5.240382 5.256580 14.238106 3.867873 20 C 6.840060 4.732489 5.278707 13.591585 3.844895 21 C 6.059759 2.198949 1.324540 12.302160 3.606845 22 C 2.315221 6.470644 7.940421 7.774370 4.816263 23 C 7.400057 5.387967 5.502782 14.510724 4.332961 24 C 2.454968 6.712610 8.607663 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759091 4.127519 26 C 3.746239 7.842358 9.618862 4.833166 6.829474 27 C 2.831109 6.586667 8.664948 4.833638 5.645458 28 C 4.880871 8.714124 10.557248 3.511224 7.934496 29 C 4.216774 7.598350 9.692216 3.511351 6.936921 30 C 5.074218 8.609392 10.595671 2.591960 7.986460 31 C 6.468754 9.746060 11.737793 1.163423 9.305576 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970883 2.734713 4.159713 9.485893 2.161044 34 H 4.074962 3.303581 3.919787 11.141798 2.194439 35 H 2.799473 5.293838 7.179041 9.319712 2.834256 36 H 4.064360 5.510671 6.987078 11.066629 2.768446 37 H 3.256425 6.387342 7.988725 10.133135 3.502421 38 H 3.794133 1.917406 4.051976 9.748881 1.934172 39 H 5.280012 3.544846 4.959305 11.540109 2.710778 40 H 7.586878 6.078516 5.815608 15.075752 4.730490 41 H 7.581911 5.305510 5.861625 14.001737 4.714329 42 H 6.413348 3.228129 2.153288 12.907895 4.017075 43 H 3.359356 7.332395 8.683956 7.746089 5.836164 44 H 7.100670 2.103225 2.150503 11.919410 4.961067 45 H 4.111276 8.209206 9.820576 5.633535 7.105756 46 H 2.449960 5.903375 8.063327 5.652172 4.887401 47 H 5.847372 9.634396 11.394752 3.494536 8.903741 48 H 4.845005 7.779992 9.937766 3.494976 7.277178 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749408 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688177 8.337499 6.627291 4.732190 27 C 5.224457 5.883620 7.089645 5.357418 4.124227 28 C 7.366641 7.826866 9.445987 7.699123 5.980002 29 C 6.587401 7.148854 8.359969 6.632365 5.509920 30 C 7.549445 8.033891 9.461549 7.706456 6.310486 31 C 8.923875 9.358665 10.762280 9.011560 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147712 5.092923 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465527 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831412 8.593212 6.950201 4.863820 46 H 4.571834 5.323648 6.260991 4.574997 3.717460 47 H 8.306027 8.709631 10.421894 8.682960 6.876285 48 H 7.049861 7.605384 8.620303 6.947980 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828986 4.544741 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912883 4.341652 7.251667 5.585754 5.076138 26 C 9.126864 9.157728 2.511187 10.493889 10.524521 27 C 8.144125 7.609810 2.482893 9.442488 8.977631 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465724 8.779358 3.762906 10.747306 10.137008 30 C 10.484855 9.992768 4.273870 11.806912 11.365623 31 C 11.831726 11.212123 5.702388 13.139243 12.575109 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800244 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103972 4.406799 5.371743 43 H 7.581781 8.340965 2.220628 8.923813 9.593777 44 H 5.799100 4.891734 7.954057 6.368645 5.532800 45 H 9.238801 9.539177 2.745818 10.610349 10.881957 46 H 7.395894 6.665395 2.671192 8.646772 8.018318 47 H 11.250406 11.179498 4.655670 12.619087 12.558315 48 H 9.814891 8.872311 4.630204 11.040475 10.194972 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826016 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632854 7.949319 0.000000 26 C 8.828422 3.025231 11.105838 1.403814 9.022529 27 C 8.041616 3.778206 9.785991 1.403238 7.817416 28 C 9.876127 4.409236 12.213816 2.425990 9.857286 29 C 9.176686 4.960038 11.021598 2.426899 8.762370 30 C 10.039343 5.218966 12.181364 2.803782 9.743160 31 C 11.268950 6.623843 13.453293 4.232318 10.823934 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824627 6.131946 4.666678 3.871360 34 H 2.646679 4.615633 5.107841 6.067949 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153644 5.781690 4.315392 6.398605 6.582581 37 H 7.009776 4.634395 5.932516 5.354968 7.593357 38 H 3.677002 5.670891 5.123913 5.636894 3.138651 39 H 4.687383 7.285906 3.372849 7.435453 4.275811 40 H 5.059318 8.515701 2.162760 9.990764 6.337128 41 H 5.779083 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945252 5.176472 8.215622 3.150730 43 H 7.614839 1.080596 9.826471 2.948715 8.471003 44 H 3.136871 8.480018 6.223236 8.510767 1.081498 45 H 8.942352 2.727344 11.341553 2.165877 9.362287 46 H 7.479941 4.044898 8.891467 2.147419 7.156037 47 H 10.703471 5.067723 13.198254 3.408812 10.743191 48 H 9.535061 5.902241 11.182566 3.410022 8.901887 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707895 5.028339 6.822350 6.262839 7.067341 34 H 7.066001 6.564314 8.294463 7.870205 8.655784 35 H 6.256893 4.668141 7.194355 5.858255 7.028492 36 H 7.707905 6.349593 8.765013 7.592249 8.719504 37 H 6.543167 5.512433 7.634148 6.767538 7.736760 38 H 6.934127 5.335491 7.797964 6.410994 7.574415 39 H 8.812259 7.056633 9.703351 8.133876 9.406230 40 H 11.149390 10.264006 12.389973 11.596263 12.600461 41 H 11.223369 9.518532 12.161472 10.600364 11.882893 42 H 9.150930 8.588430 10.278325 9.779157 10.570119 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581270 8.231423 10.303968 9.056138 10.066731 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387502 3.251305 0.000000 34 H 10.019290 2.606011 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749929 0.000000 36 H 9.998152 2.496627 4.717015 4.526611 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744751 4.034321 2.601602 3.461029 3.493569 39 H 10.556964 4.320250 4.530259 4.581015 3.546729 40 H 13.959459 4.494255 6.149639 4.650775 6.436854 41 H 13.029533 5.807206 6.601972 6.115737 5.556073 42 H 11.845487 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666861 5.398416 5.927473 44 H 11.051103 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863120 7.048848 6.739119 46 H 4.596370 5.574224 4.595043 6.094938 3.779689 47 H 2.676302 8.956378 7.684071 9.112663 8.223837 48 H 2.676193 8.049179 6.786295 8.418502 6.057703 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929335 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357644 4.703172 43 H 6.815522 5.592639 6.667332 8.347182 9.355420 44 H 7.266686 8.339095 3.662641 4.659944 7.155291 45 H 8.033953 6.786158 7.429867 9.305703 11.177194 46 H 5.498484 4.863184 4.476370 6.057122 9.519923 47 H 9.759730 8.564843 8.809378 10.753039 13.285378 48 H 7.824534 7.156735 6.530086 8.121813 11.946785 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485544 7.610395 0.000000 44 H 5.806054 4.167960 9.290778 0.000000 45 H 11.653418 9.142822 2.248906 10.002641 0.000000 46 H 8.511194 8.086871 4.799165 7.546998 4.298550 47 H 13.206594 11.058685 4.699852 11.195277 2.451375 48 H 10.553512 10.223842 6.348142 9.081363 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795637523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3350 2816. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3358 2809. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000372 -0.000003189 -0.000001960 2 9 0.000000274 -0.000002298 -0.000000817 3 9 -0.000000206 0.000001451 -0.000000266 4 8 -0.000000189 0.000001494 0.000000624 5 7 -0.000000080 -0.000000992 0.000003003 6 7 0.000000202 -0.000000245 -0.000001259 7 7 -0.000000143 0.000000336 0.000003773 8 7 -0.000000090 -0.000001150 0.000005302 9 7 -0.000000275 0.000002394 0.000000011 10 6 -0.000000063 0.000000103 0.000000056 11 6 0.000000065 -0.000000403 -0.000001696 12 6 0.000000121 -0.000001335 0.000001291 13 6 -0.000000098 0.000000409 0.000000006 14 6 -0.000000040 0.000001102 -0.000002863 15 6 0.000000297 -0.000001007 -0.000001730 16 6 0.000000178 -0.000000733 -0.000000464 17 6 -0.000000204 0.000002010 0.000000380 18 6 0.000000118 -0.000001197 -0.000001651 19 6 0.000000086 -0.000000461 -0.000000482 20 6 -0.000000249 0.000002394 0.000000216 21 6 0.000000157 -0.000001891 0.000003797 22 6 0.000000414 -0.000002795 -0.000001913 23 6 -0.000000132 0.000001119 -0.000000162 24 6 0.000000070 -0.000000471 -0.000001152 25 6 -0.000000176 0.000000311 0.000005077 26 6 0.000000069 -0.000001409 -0.000001270 27 6 -0.000000139 0.000001181 -0.000000602 28 6 0.000000115 -0.000000696 -0.000000813 29 6 -0.000000355 0.000001943 -0.000000503 30 6 -0.000000153 0.000001009 -0.000000563 31 6 -0.000000044 0.000001814 -0.000000297 32 1 0.000000228 -0.000001349 -0.000002135 33 1 0.000000134 -0.000001500 0.000001442 34 1 0.000000265 -0.000002499 0.000000874 35 1 -0.000000159 0.000002071 -0.000002442 36 1 -0.000000075 0.000001587 -0.000002915 37 1 0.000000057 0.000000723 -0.000004106 38 1 -0.000000228 0.000001538 0.000001797 39 1 -0.000000385 0.000002962 0.000000645 40 1 0.000000184 -0.000001425 -0.000000853 41 1 -0.000000443 0.000003602 0.000000508 42 1 0.000000247 -0.000003020 0.000003401 43 1 0.000000511 -0.000003835 -0.000001974 44 1 -0.000000341 0.000001216 0.000006064 45 1 0.000000384 -0.000002681 -0.000001587 46 1 -0.000000165 0.000001934 -0.000000638 47 1 0.000000237 -0.000001380 -0.000001032 48 1 -0.000000355 0.000003258 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001644 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 0.000000031 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 Trust test= 0.00D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.38217596D-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= 5.24893244D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005187 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56324 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 0.00000 0.00000 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00000 -0.00000 1.24620 D32 -2.98929 -0.00000 0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00000 -0.00000 -2.99515 D34 -0.82389 -0.00000 0.00000 -0.00000 -0.00000 -0.82389 D35 1.22381 -0.00000 0.00000 -0.00000 -0.00000 1.22381 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00000 -0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89308 D39 1.15736 0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04684 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 0.00000 0.00000 -0.00000 -0.00000 1.06204 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92645 0.00000 0.00000 0.00001 0.00001 1.92646 D64 -1.24649 -0.00000 0.00000 0.00001 0.00001 -1.24648 D65 -2.17325 0.00000 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-0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 0.00001 0.00001 3.13830 D87 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D89 -3.12381 0.00000 0.00000 0.00008 0.00008 -3.12373 D90 0.01806 0.00000 0.00000 0.00008 0.00008 0.01814 D91 0.01638 0.00000 0.00000 0.00009 0.00009 0.01647 D92 -3.12493 0.00000 0.00000 0.00009 0.00009 -3.12484 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 0.00001 0.00001 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D112 -0.00079 -0.00000 0.00000 -0.00001 -0.00001 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 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 0.000052 0.000004 NO Predicted change in Energy=-8.454070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712714 2.562066 2 9 0 -3.569346 -1.145702 1.730544 3 9 0 -7.009917 -1.112730 -1.440168 4 8 0 -0.873814 0.292680 -1.257334 5 7 0 -2.132554 2.040591 0.733010 6 7 0 1.550752 -1.017044 0.228929 7 7 0 -1.825362 2.744010 -0.379321 8 7 0 -3.487084 3.761026 0.754694 9 7 0 8.663317 0.924563 -1.671493 10 6 0 -1.561680 -0.208907 -0.138295 11 6 0 -0.886404 -1.561306 0.255646 12 6 0 -1.439519 0.801505 1.027107 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805046 -2.512146 -0.941734 15 6 0 0.478816 -1.382250 0.865509 16 6 0 -3.969024 -0.908904 0.460816 17 6 0 -3.519360 -0.240514 -1.770141 18 6 0 2.652607 -0.967576 1.054382 19 6 0 -5.304028 -1.136678 0.169140 20 6 0 -4.850816 -0.454936 -2.114219 21 6 0 -3.124126 2.658681 1.393053 22 6 0 2.404562 -1.314498 2.360309 23 6 0 -5.722120 -0.900003 -1.132117 24 6 0 3.949584 -0.565401 0.490624 25 6 0 -2.667971 3.763304 -0.322889 26 6 0 5.112994 -0.515873 1.274663 27 6 0 4.036563 -0.219686 -0.866577 28 6 0 6.325386 -0.133956 0.724818 29 6 0 5.243994 0.163830 -1.428377 30 6 0 6.398409 0.209066 -0.633943 31 6 0 7.646693 0.603404 -1.205783 32 1 0 -1.526327 -2.011764 1.020307 33 1 0 -0.381742 1.026962 1.184763 34 1 0 -1.860921 0.400222 1.948563 35 1 0 -0.152377 -2.098516 -1.711903 36 1 0 -1.796672 -2.676637 -1.370927 37 1 0 -0.403206 -3.478145 -0.625093 38 1 0 -1.073599 1.247762 -1.313418 39 1 0 -2.815778 0.099164 -2.521706 40 1 0 -5.988854 -1.485958 0.932596 41 1 0 -5.210550 -0.283247 -3.122441 42 1 0 -3.537373 2.281098 2.318001 43 1 0 3.087670 -1.359721 3.196374 44 1 0 -2.682476 4.530202 -1.085316 45 1 0 5.078477 -0.778336 2.326729 46 1 0 3.139386 -0.256199 -1.473907 47 1 0 7.217725 -0.099796 1.340604 48 1 0 5.299175 0.429044 -2.478877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074704 3.634819 6.201194 2.932761 0.000000 6 N 2.562363 5.337303 8.722390 3.130954 4.813519 7 N 5.929271 4.756351 6.548240 2.772250 1.351461 8 N 7.155217 5.003503 6.401662 4.786111 2.189776 9 N 9.352503 12.864599 15.806781 9.567010 11.116564 10 C 3.860814 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369804 2.393017 3.841149 12 C 3.671453 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372145 4.139073 2.420148 2.919261 14 C 3.916591 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747032 3.659568 18 C 2.537944 6.261120 9.980391 4.400900 5.661282 19 C 6.536954 2.333921 2.345315 4.868746 4.524515 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111469 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139854 5.872831 23 C 7.497999 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642543 11.141731 5.201618 6.621355 25 C 7.071424 5.396982 6.623935 4.017141 2.090296 26 C 4.702049 8.717083 12.437504 6.550315 7.702393 27 C 4.977344 8.090265 11.097353 4.952475 6.762065 28 C 6.077177 9.997042 13.545311 7.479266 8.733010 29 C 6.294781 9.453498 12.320230 6.121555 7.912477 30 C 6.766916 10.333554 13.497420 7.299372 8.831782 31 C 8.191442 11.725226 14.758600 8.526327 10.072641 32 H 2.767059 2.329899 6.077167 3.305130 4.107509 33 H 3.269229 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347021 3.356147 2.059651 35 H 4.385580 4.943074 6.933359 2.538686 5.199126 36 H 4.784624 3.886548 5.443208 3.111497 5.176061 37 H 3.822162 4.584077 7.064570 3.852314 5.940668 38 H 5.207314 4.606857 6.389668 0.977364 2.436766 39 H 6.469600 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229478 41 H 8.361065 5.195079 2.599193 4.755796 5.453328 42 H 5.865806 3.476937 6.140071 4.881739 2.131562 43 H 2.446002 6.819847 11.113945 6.185410 6.699329 44 H 8.004506 6.397774 7.120067 4.610580 3.131596 45 H 4.432607 8.676130 12.666119 7.030103 7.904761 46 H 4.910272 7.487778 10.185437 4.056346 6.159471 47 H 6.775013 10.844670 14.532188 8.507427 9.611354 48 H 7.118725 9.942320 12.448684 6.294169 8.254932 6 7 8 9 10 6 N 0.000000 7 N 5.090544 0.000000 8 N 6.963201 2.254247 0.000000 9 N 7.613805 10.723455 12.710789 0.000000 10 C 3.236537 2.974447 4.501664 10.401251 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589697 2.429041 3.609086 10.457767 1.547261 13 C 4.676621 3.424649 4.417044 11.843386 1.535092 14 C 3.025817 5.383728 7.030212 10.099180 2.554001 15 C 1.299097 4.887214 6.495686 8.873771 2.558903 16 C 5.525703 4.317973 4.703922 12.941576 2.577641 17 C 5.505026 3.702890 4.731613 12.238659 2.548809 18 C 1.377644 5.990291 7.755340 6.865801 4.445028 19 C 6.856084 5.240387 5.256583 14.238096 3.867873 20 C 6.840057 4.732493 5.278708 13.591572 3.844895 21 C 6.059754 2.198949 1.324540 12.302131 3.606844 22 C 2.315221 6.470650 7.940431 7.774371 4.816267 23 C 7.400055 5.387973 5.502784 14.510712 4.332961 24 C 2.454967 6.712601 8.607656 5.395741 5.558477 25 C 6.399520 1.323683 1.353564 11.759051 4.127519 26 C 3.746238 7.842403 9.618918 4.833166 6.829491 27 C 2.831107 6.586583 8.664863 4.833638 5.645426 28 C 4.880869 8.714156 10.557289 3.511224 7.934507 29 C 4.216772 7.598266 9.692128 3.511352 6.936891 30 C 5.074216 8.609366 10.595646 2.591960 7.986450 31 C 6.468752 9.746028 11.737762 1.163423 9.305564 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970877 2.734712 4.159713 9.485873 2.161044 34 H 4.074959 3.303581 3.919787 11.141783 2.194438 35 H 2.799475 5.293837 7.179040 9.319716 2.834255 36 H 4.064362 5.510673 6.987079 11.066633 2.768446 37 H 3.256428 6.387342 7.988724 10.133146 3.502421 38 H 3.794127 1.917405 4.051974 9.748857 1.934172 39 H 5.280009 3.544848 4.959303 11.540095 2.710778 40 H 7.586876 6.078521 5.815612 15.075743 4.730490 41 H 7.581909 5.305515 5.861626 14.001723 4.714329 42 H 6.413344 3.228129 2.153287 12.907870 4.017073 43 H 3.359356 7.332400 8.683965 7.746091 5.836167 44 H 7.100662 2.103225 2.150503 11.919365 4.961067 45 H 4.111275 8.209301 9.820689 5.633536 7.105792 46 H 2.449959 5.903228 8.063180 5.652173 4.887343 47 H 5.847371 9.634459 11.394831 3.494536 8.903763 48 H 4.845004 7.779861 9.937627 3.494976 7.277132 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676288 4.458238 5.915310 4.280834 2.221034 19 C 4.438827 4.407617 2.451930 4.833920 5.829796 20 C 4.749408 4.804532 2.442796 4.687760 6.176056 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586049 6.197383 4.758091 2.438752 23 C 5.074185 5.089013 2.797976 5.178114 6.532586 24 C 4.943058 5.585577 7.055353 5.333664 3.585249 25 C 5.644480 3.479057 4.239466 6.575313 6.147462 26 C 6.174472 6.688213 8.337512 6.627271 4.732189 27 C 5.224455 5.883565 7.089619 5.357443 4.124225 28 C 7.366639 7.826890 9.445996 7.699107 5.980001 29 C 6.587398 7.148803 8.359943 6.632387 5.509918 30 C 7.549443 8.033877 9.461540 7.706458 6.310485 31 C 8.923873 9.358648 10.762269 9.011564 7.720850 32 H 1.094130 2.814617 2.635027 2.149473 2.107333 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191543 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718940 38 H 3.223021 2.410622 2.732651 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147712 5.092924 3.427759 5.606964 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103431 2.873430 3.944145 6.408329 5.626689 43 H 4.947907 5.465533 7.199477 5.797004 3.498508 44 H 6.490803 4.462114 5.036971 7.289721 6.982591 45 H 6.362565 6.831484 8.593241 6.950165 4.863821 46 H 4.571832 5.323550 6.260945 4.575047 3.717457 47 H 8.306025 8.709678 10.421912 8.682934 6.876284 48 H 7.049858 7.605304 8.620263 6.948016 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782933 4.308983 6.828988 4.544743 4.997702 22 C 6.662970 7.301158 1.373800 8.015933 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810361 1.470278 9.276801 9.178478 25 C 4.912887 4.341654 7.251666 5.585760 5.076142 26 C 9.126876 9.157739 2.511187 10.493899 10.524531 27 C 8.144103 7.609785 2.482892 9.442468 8.977609 28 C 10.326912 10.156535 3.780587 11.685782 11.535626 29 C 9.465702 8.779332 3.762906 10.747286 10.136984 30 C 10.484847 9.992758 4.273869 11.806904 11.365614 31 C 11.831717 11.212112 5.702387 13.139234 12.575098 32 H 2.737901 3.859548 4.307549 3.970049 4.827132 33 H 4.140081 4.492505 3.633519 5.471903 5.749081 34 H 2.893320 4.121859 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098694 5.568030 4.993851 36 H 3.346532 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296695 5.489201 5.580190 38 H 4.022760 2.899191 4.939515 5.077407 4.219933 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803307 7.103976 4.406798 5.371740 43 H 7.581783 8.340967 2.220628 8.923815 9.593779 44 H 5.799104 4.891738 7.954054 6.368652 5.532806 45 H 9.238828 9.539203 2.745819 10.610372 10.881979 46 H 7.395855 6.665351 2.671190 8.646738 8.018281 47 H 11.250423 11.179514 4.655670 12.619102 12.558328 48 H 9.814857 8.872271 4.630204 11.040443 10.194937 21 22 23 24 25 21 C 0.000000 22 C 6.876636 0.000000 23 C 5.078414 8.855044 0.000000 24 C 7.826011 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632859 7.949310 0.000000 26 C 8.828474 3.025233 11.105847 1.403814 9.022580 27 C 8.041541 3.778205 9.785971 1.403238 7.817326 28 C 9.876165 4.409237 12.213822 2.425990 9.857322 29 C 9.176611 4.960037 11.021577 2.426899 8.762278 30 C 10.039322 5.218966 12.181356 2.803782 9.743132 31 C 11.268924 6.623844 13.453283 4.232318 10.823898 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197899 3.824635 6.131946 4.666673 3.871360 34 H 2.646680 4.615641 5.107841 6.067947 4.137771 35 H 6.411160 4.871912 5.726659 4.901801 6.528286 36 H 6.153644 5.781687 4.315391 6.398605 6.582582 37 H 7.009775 4.634388 5.932515 5.354968 7.593357 38 H 3.677001 5.670895 5.123915 5.636887 3.138650 39 H 4.687381 7.285908 3.372849 7.435449 4.275812 40 H 5.059321 8.515703 2.162760 9.990762 6.337134 41 H 5.779082 9.440018 2.145572 9.850985 5.538662 42 H 1.081144 6.945264 5.176470 8.215619 3.150730 43 H 7.614849 1.080596 9.826473 2.948716 8.471010 44 H 3.136871 8.480024 6.223243 8.510756 1.081498 45 H 8.942456 2.727347 11.341574 2.165877 9.362394 46 H 7.479811 4.044895 8.891434 2.147419 7.155882 47 H 10.703542 5.067725 13.198267 3.408812 10.743265 48 H 9.534942 5.902240 11.182534 3.410022 8.901741 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718203 3.718277 2.452911 2.452700 1.428537 32 H 6.810504 6.141467 8.078544 7.521071 8.394645 33 H 5.707937 5.028275 6.822379 6.262780 7.067326 34 H 7.066035 6.564268 8.294487 7.870160 8.655773 35 H 6.256873 4.668168 7.194339 5.858277 7.028494 36 H 7.707887 6.349614 8.764999 7.592268 8.719506 37 H 6.543133 5.512478 7.634122 6.767578 7.736767 38 H 6.934155 5.335431 7.797983 6.410937 7.574396 39 H 8.812271 7.056606 9.703358 8.133848 9.406220 40 H 11.149399 10.263988 12.389980 11.596244 12.600454 41 H 11.223377 9.518511 12.161476 10.600341 11.882883 42 H 9.150981 8.588362 10.278363 9.779090 10.570102 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581322 8.231328 10.304006 9.056038 10.066698 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387484 3.251304 0.000000 34 H 10.019277 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267540 4.749929 0.000000 36 H 9.998154 2.496626 4.717015 4.526611 1.776005 37 H 9.044176 2.473664 4.855104 4.877537 1.774104 38 H 8.744729 4.034321 2.601601 3.461029 3.493568 39 H 10.556951 4.320250 4.530260 4.581014 3.546729 40 H 13.959451 4.494254 6.149639 4.650774 6.436853 41 H 13.029522 5.807205 6.601973 6.115736 5.556072 42 H 11.845466 4.914976 3.579817 2.546502 6.846850 43 H 6.634572 5.142897 4.666868 5.398424 5.927470 44 H 11.051063 6.969050 4.766479 5.190001 7.122775 45 H 4.580784 6.844816 5.863205 7.048918 6.739084 46 H 4.596371 5.574226 4.594930 6.094855 3.779746 47 H 2.676302 8.956375 7.684124 9.112707 8.223811 48 H 2.676193 8.049181 6.786206 8.418434 6.057741 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173002 4.713256 2.411312 0.000000 40 H 4.929334 6.131449 6.056198 4.951083 0.000000 41 H 4.522242 6.289250 4.767695 2.498410 4.300651 42 H 6.420076 7.187050 4.508345 5.357640 4.703171 43 H 6.815519 5.592633 6.667335 8.347184 9.355422 44 H 7.266688 8.339095 3.662640 4.659945 7.155299 45 H 8.033920 6.786094 7.429925 9.305729 11.177216 46 H 5.498527 4.863269 4.476260 6.057074 9.519892 47 H 9.759706 8.564800 8.809415 10.753056 13.285392 48 H 7.824568 7.156800 6.529996 8.121769 11.946757 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485545 7.610407 0.000000 44 H 5.806060 4.167960 9.290783 0.000000 45 H 11.653439 9.142925 2.248912 10.002750 0.000000 46 H 8.511159 8.086752 4.799163 7.546835 4.298550 47 H 13.206606 11.058756 4.699856 11.195353 2.451375 48 H 10.553476 10.223734 6.348142 9.081204 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799262919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3548 3028. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000558 -0.000003087 -0.000002336 2 9 0.000000324 -0.000002311 -0.000000690 3 9 -0.000000062 0.000001476 -0.000000221 4 8 -0.000000195 0.000001447 0.000000567 5 7 0.000000154 -0.000001101 0.000002896 6 7 -0.000000172 -0.000000274 -0.000001513 7 7 -0.000000176 0.000000497 0.000003645 8 7 0.000000054 -0.000001067 0.000005170 9 7 -0.000000329 0.000002366 0.000000043 10 6 0.000000091 0.000000055 0.000000118 11 6 0.000000170 -0.000000342 -0.000001636 12 6 0.000000137 -0.000001417 0.000001324 13 6 0.000000054 0.000000480 -0.000000024 14 6 -0.000000013 0.000001101 -0.000002859 15 6 -0.000000024 -0.000001151 -0.000001572 16 6 -0.000000064 -0.000000807 -0.000000399 17 6 -0.000000355 0.000002017 0.000000182 18 6 0.000000320 -0.000001232 -0.000001110 19 6 0.000000029 -0.000000438 -0.000000612 20 6 -0.000000345 0.000002343 0.000000324 21 6 -0.000000088 -0.000001739 0.000003873 22 6 0.000000349 -0.000002895 -0.000001714 23 6 -0.000000117 0.000001147 -0.000000190 24 6 0.000000134 -0.000000450 -0.000001124 25 6 -0.000000257 0.000000168 0.000005229 26 6 0.000000434 -0.000001344 -0.000001207 27 6 -0.000000093 0.000001243 -0.000000934 28 6 0.000000083 -0.000000603 -0.000001111 29 6 -0.000000015 0.000001940 -0.000000365 30 6 -0.000000090 0.000001014 -0.000000474 31 6 -0.000000292 0.000001762 -0.000000214 32 1 0.000000235 -0.000001333 -0.000002152 33 1 0.000000117 -0.000001495 0.000001426 34 1 0.000000247 -0.000002499 0.000000889 35 1 -0.000000161 0.000002078 -0.000002452 36 1 -0.000000103 0.000001588 -0.000002930 37 1 0.000000046 0.000000734 -0.000004112 38 1 -0.000000267 0.000001580 0.000001811 39 1 -0.000000327 0.000002972 0.000000641 40 1 0.000000217 -0.000001414 -0.000000858 41 1 -0.000000422 0.000003605 0.000000528 42 1 0.000000220 -0.000003050 0.000003491 43 1 0.000000511 -0.000003820 -0.000002044 44 1 -0.000000338 0.000001168 0.000006098 45 1 0.000000338 -0.000002664 -0.000001554 46 1 -0.000000263 0.000001890 -0.000000678 47 1 0.000000136 -0.000001368 -0.000001056 48 1 -0.000000391 0.000003231 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000055 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= -5.46D-11 DEPred=-8.45D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.37125919D-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: 0.28666 0.71334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003890 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56324 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 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-3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.406376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712708 2.562059 2 9 0 -3.569346 -1.145717 1.730537 3 9 0 -7.009915 -1.112726 -1.440177 4 8 0 -0.873816 0.292695 -1.257328 5 7 0 -2.132562 2.040587 0.733029 6 7 0 1.550754 -1.017042 0.228922 7 7 0 -1.825373 2.744016 -0.379297 8 7 0 -3.487098 3.761018 0.754726 9 7 0 8.663332 0.924530 -1.671497 10 6 0 -1.561682 -0.208902 -0.138294 11 6 0 -0.886403 -1.561302 0.255637 12 6 0 -1.439524 0.801501 1.027116 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805043 -2.512134 -0.941750 15 6 0 0.478818 -1.382247 0.865500 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519361 -0.240501 -1.770141 18 6 0 2.652608 -0.967571 1.054376 19 6 0 -5.304027 -1.136684 0.169131 20 6 0 -4.850816 -0.454922 -2.114221 21 6 0 -3.124136 2.658669 1.393076 22 6 0 2.404561 -1.314491 2.360303 23 6 0 -5.722119 -0.899999 -1.132124 24 6 0 3.949587 -0.565400 0.490619 25 6 0 -2.667985 3.763307 -0.322857 26 6 0 5.112981 -0.515806 1.274677 27 6 0 4.036583 -0.219758 -0.866599 28 6 0 6.325377 -0.133897 0.724832 29 6 0 5.244018 0.163749 -1.428399 30 6 0 6.398418 0.209050 -0.633948 31 6 0 7.646705 0.603379 -1.205787 32 1 0 -1.526324 -2.011768 1.020295 33 1 0 -0.381748 1.026961 1.184774 34 1 0 -1.860925 0.400210 1.948569 35 1 0 -0.152375 -2.098497 -1.711916 36 1 0 -1.796669 -2.676624 -1.370944 37 1 0 -0.403201 -3.478134 -0.625117 38 1 0 -1.073604 1.247777 -1.313406 39 1 0 -2.815779 0.099185 -2.521703 40 1 0 -5.988854 -1.485971 0.932584 41 1 0 -5.210550 -0.283226 -3.122442 42 1 0 -3.537382 2.281078 2.318022 43 1 0 3.087669 -1.359717 3.196368 44 1 0 -2.682492 4.530211 -1.085278 45 1 0 5.078449 -0.778205 2.326757 46 1 0 3.139419 -0.256320 -1.473944 47 1 0 7.217703 -0.099684 1.340632 48 1 0 5.299213 0.428905 -2.478913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074693 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337306 8.722391 3.130957 4.813527 7 N 5.929260 4.756350 6.548237 2.772250 1.351461 8 N 7.155204 5.003501 6.401658 4.786112 2.189776 9 N 9.352503 12.864609 15.806789 9.567023 11.116594 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080390 6.380220 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023483 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661284 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958092 3.845185 6.111467 4.205522 1.341979 22 C 1.711924 6.009381 10.154641 5.139850 5.872824 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642547 11.141734 5.201621 6.621365 25 C 7.071412 5.396980 6.623931 4.017142 2.090296 26 C 4.702048 8.717076 12.437499 6.550302 7.702365 27 C 4.977345 8.090283 11.097365 4.952504 6.762125 28 C 6.077176 9.997038 13.545309 7.479259 8.732994 29 C 6.294782 9.453516 12.320244 6.121583 7.912536 30 C 6.766916 10.333562 13.497425 7.299382 8.831805 31 C 8.191442 11.725235 14.758607 8.526339 10.072668 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269217 3.896046 7.443201 2.597141 2.072888 34 H 3.415768 2.314332 6.347022 3.356147 2.059651 35 H 4.385584 4.943073 6.933358 2.538686 5.199127 36 H 4.784628 3.886546 5.443208 3.111498 5.176061 37 H 3.822171 4.584076 7.064571 3.852314 5.940668 38 H 5.207306 4.606857 6.389666 0.977364 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865793 3.476936 6.140070 4.881740 2.131562 43 H 2.446002 6.819847 11.113945 6.185405 6.699322 44 H 8.004494 6.397772 7.120063 4.610581 3.131596 45 H 4.432605 8.676112 12.666107 7.030075 7.904698 46 H 4.910274 7.487807 10.185458 4.056401 6.159570 47 H 6.775011 10.844660 14.532181 8.507411 9.611317 48 H 7.118726 9.942346 12.448704 6.294212 8.255021 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963210 2.254247 0.000000 9 N 7.613807 10.723490 12.710828 0.000000 10 C 3.236541 2.974448 4.501664 10.401263 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589704 2.429041 3.609086 10.457788 1.547261 13 C 4.676624 3.424648 4.417044 11.843397 1.535092 14 C 3.025814 5.383729 7.030212 10.099173 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317972 4.703920 12.941586 2.577641 17 C 5.505028 3.702888 4.731612 12.238669 2.548809 18 C 1.377645 5.990293 7.755342 6.865801 4.445029 19 C 6.856086 5.240385 5.256581 14.238105 3.867873 20 C 6.840059 4.732491 5.278706 13.591581 3.844895 21 C 6.059762 2.198949 1.324540 12.302164 3.606844 22 C 2.315221 6.470644 7.940423 7.774370 4.816264 23 C 7.400056 5.387970 5.502782 14.510721 4.332961 24 C 2.454967 6.712611 8.607667 5.395741 5.558480 25 C 6.399529 1.323683 1.353564 11.759091 4.127519 26 C 3.746239 7.842374 9.618884 4.833166 6.829481 27 C 2.831108 6.586650 8.664933 4.833638 5.645451 28 C 4.880870 8.714138 10.557268 3.511224 7.934501 29 C 4.216773 7.598334 9.692202 3.511352 6.936915 30 C 5.074218 8.609392 10.595674 2.591960 7.986460 31 C 6.468753 9.746060 11.737797 1.163423 9.305575 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970886 2.734712 4.159713 9.485897 2.161044 34 H 4.074965 3.303581 3.919787 11.141802 2.194438 35 H 2.799472 5.293839 7.179041 9.319710 2.834255 36 H 4.064360 5.510673 6.987078 11.066628 2.768446 37 H 3.256423 6.387343 7.988724 10.133132 3.502421 38 H 3.794132 1.917406 4.051975 9.748879 1.934172 39 H 5.280011 3.544846 4.959302 11.540105 2.710778 40 H 7.586878 6.078519 5.815610 15.075752 4.730490 41 H 7.581910 5.305512 5.861624 14.001732 4.714329 42 H 6.413351 3.228129 2.153288 12.907901 4.017074 43 H 3.359356 7.332393 8.683957 7.746090 5.836164 44 H 7.100670 2.103225 2.150503 11.919409 4.961067 45 H 4.111276 8.209235 9.820612 5.633536 7.105767 46 H 2.449960 5.903340 8.063294 5.652172 4.887387 47 H 5.847372 9.634418 11.394783 3.494536 8.903749 48 H 4.845005 7.779965 9.937739 3.494976 7.277168 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221034 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586044 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585585 7.055356 5.333663 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688191 8.337504 6.627283 4.732189 27 C 5.224456 5.883611 7.089639 5.357423 4.124226 28 C 7.366640 7.826878 9.445991 7.699116 5.980001 29 C 6.587400 7.148847 8.359963 6.632368 5.509919 30 C 7.549445 8.033894 9.461548 7.706454 6.310486 31 C 8.923874 9.358668 10.762279 9.011558 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465527 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036970 7.289722 6.982591 45 H 6.362566 6.831435 8.593221 6.950189 4.863820 46 H 4.571834 5.323627 6.260979 4.575008 3.717460 47 H 8.306026 8.709650 10.421901 8.682951 6.876285 48 H 7.049860 7.605369 8.620294 6.947987 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308983 6.828990 4.544741 4.997701 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912885 4.341653 7.251668 5.585757 5.076140 26 C 9.126869 9.157731 2.511187 10.493893 10.524524 27 C 8.144120 7.609803 2.482893 9.442484 8.977624 28 C 10.326909 10.156530 3.780587 11.685779 11.535622 29 C 9.465720 8.779351 3.762906 10.747301 10.137001 30 C 10.484855 9.992765 4.273870 11.806911 11.365621 31 C 11.831726 11.212121 5.702388 13.139242 12.575106 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637219 4.296695 5.489200 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803307 7.103978 4.406797 5.371740 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799102 4.891736 7.954057 6.368649 5.532803 45 H 9.238811 9.539185 2.745819 10.610357 10.881963 46 H 7.395884 6.665383 2.671192 8.646763 8.018307 47 H 11.250413 11.179503 4.655670 12.619093 12.558319 48 H 9.814884 8.872300 4.630204 11.040467 10.194962 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826021 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632856 7.949321 0.000000 26 C 8.828444 3.025231 11.105841 1.403814 9.022548 27 C 8.041603 3.778205 9.785985 1.403238 7.817398 28 C 9.876147 4.409236 12.213818 2.425990 9.857303 29 C 9.176675 4.960038 11.021592 2.426899 8.762354 30 C 10.039347 5.218966 12.181362 2.803782 9.743161 31 C 11.268954 6.623843 13.453291 4.232318 10.823934 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666682 3.871360 34 H 2.646680 4.615636 5.107841 6.067954 4.137770 35 H 6.411160 4.871915 5.726658 4.901799 6.528287 36 H 6.153643 5.781690 4.315390 6.398604 6.582582 37 H 7.009775 4.634394 5.932515 5.354964 7.593358 38 H 3.677002 5.670890 5.123914 5.636893 3.138651 39 H 4.687381 7.285905 3.372849 7.435451 4.275811 40 H 5.059319 8.515703 2.162760 9.990765 6.337130 41 H 5.779081 9.440017 2.145572 9.850986 5.538659 42 H 1.081144 6.945257 5.176469 8.215628 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471002 44 H 3.136871 8.480017 6.223239 8.510768 1.081498 45 H 8.942386 2.727344 11.341560 2.165877 9.362320 46 H 7.479912 4.044897 8.891457 2.147419 7.156001 47 H 10.703500 5.067723 13.198259 3.408812 10.743218 48 H 9.535038 5.902241 11.182557 3.410022 8.901857 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521070 8.394645 33 H 5.707912 5.028329 6.822364 6.262831 7.067345 34 H 7.066016 6.564308 8.294476 7.870199 8.655788 35 H 6.256886 4.668146 7.194349 5.858258 7.028490 36 H 7.707899 6.349597 8.765007 7.592251 8.719502 37 H 6.543154 5.512441 7.634136 6.767544 7.736757 38 H 6.934136 5.335477 7.797971 6.410982 7.574413 39 H 8.812262 7.056625 9.703352 8.133868 9.406227 40 H 11.149394 10.264002 12.389977 11.596259 12.600461 41 H 11.223370 9.518525 12.161472 10.600356 11.882889 42 H 9.150952 8.588420 10.278345 9.779149 10.570125 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581288 8.231404 10.303985 9.056119 10.066730 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387506 3.251304 0.000000 34 H 10.019294 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267542 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526610 1.776005 37 H 9.044164 2.473664 4.855105 4.877537 1.774104 38 H 8.744749 4.034321 2.601601 3.461029 3.493569 39 H 10.556961 4.320251 4.530259 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650775 6.436852 41 H 13.029529 5.807207 6.601972 6.115736 5.556071 42 H 11.845493 4.914974 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666861 5.398419 5.927473 44 H 11.051102 6.969050 4.766479 5.190001 7.122776 45 H 4.580784 6.844819 5.863148 7.048872 6.739108 46 H 4.596371 5.574224 4.595020 6.094921 3.779702 47 H 2.676302 8.956376 7.684092 9.112681 8.223828 48 H 2.676193 8.049179 6.786279 8.418491 6.057710 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713257 2.411311 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703170 43 H 6.815522 5.592639 6.667329 8.347181 9.355422 44 H 7.266688 8.339095 3.662641 4.659944 7.155295 45 H 8.033943 6.786138 7.429883 9.305709 11.177202 46 H 5.498494 4.863203 4.476343 6.057108 9.519915 47 H 9.759721 8.564827 8.809390 10.753044 13.285384 48 H 7.824541 7.156748 6.530066 8.121800 11.946778 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610399 0.000000 44 H 5.806057 4.167960 9.290775 0.000000 45 H 11.653424 9.142857 2.248908 10.002674 0.000000 46 H 8.511183 8.086845 4.799164 7.546959 4.298550 47 H 13.206596 11.058715 4.699853 11.195304 2.451375 48 H 10.553500 10.223822 6.348142 9.081330 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795326372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1453 405. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000454 -0.000003137 -0.000002145 2 9 0.000000296 -0.000002298 -0.000000801 3 9 -0.000000162 0.000001458 -0.000000247 4 8 -0.000000187 0.000001491 0.000000587 5 7 0.000000087 -0.000001064 0.000002912 6 7 0.000000045 -0.000000235 -0.000001374 7 7 -0.000000192 0.000000355 0.000003774 8 7 -0.000000011 -0.000001041 0.000005165 9 7 -0.000000263 0.000002400 0.000000008 10 6 -0.000000008 0.000000065 0.000000104 11 6 0.000000101 -0.000000357 -0.000001659 12 6 0.000000099 -0.000001331 0.000001312 13 6 -0.000000057 0.000000439 -0.000000025 14 6 -0.000000032 0.000001095 -0.000002854 15 6 0.000000141 -0.000001097 -0.000001634 16 6 0.000000107 -0.000000765 -0.000000401 17 6 -0.000000244 0.000002003 0.000000322 18 6 0.000000215 -0.000001220 -0.000001396 19 6 0.000000075 -0.000000448 -0.000000524 20 6 -0.000000291 0.000002374 0.000000252 21 6 0.000000095 -0.000001865 0.000003819 22 6 0.000000389 -0.000002843 -0.000001837 23 6 -0.000000125 0.000001140 -0.000000183 24 6 0.000000099 -0.000000469 -0.000001149 25 6 -0.000000264 0.000000269 0.000005186 26 6 0.000000236 -0.000001386 -0.000001261 27 6 -0.000000103 0.000001227 -0.000000757 28 6 0.000000115 -0.000000654 -0.000001011 29 6 -0.000000169 0.000001966 -0.000000400 30 6 -0.000000069 0.000001027 -0.000000539 31 6 -0.000000293 0.000001744 -0.000000194 32 1 0.000000230 -0.000001342 -0.000002149 33 1 0.000000121 -0.000001501 0.000001431 34 1 0.000000262 -0.000002502 0.000000874 35 1 -0.000000154 0.000002080 -0.000002452 36 1 -0.000000094 0.000001588 -0.000002926 37 1 0.000000053 0.000000727 -0.000004108 38 1 -0.000000243 0.000001548 0.000001806 39 1 -0.000000361 0.000002958 0.000000638 40 1 0.000000192 -0.000001418 -0.000000855 41 1 -0.000000436 0.000003601 0.000000513 42 1 0.000000225 -0.000003034 0.000003463 43 1 0.000000511 -0.000003832 -0.000002008 44 1 -0.000000341 0.000001184 0.000006084 45 1 0.000000363 -0.000002689 -0.000001559 46 1 -0.000000214 0.000001921 -0.000000650 47 1 0.000000179 -0.000001385 -0.000001047 48 1 -0.000000379 0.000003251 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 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 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 DE= 3.87D-11 DEPred=-2.41D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.10516526D-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: 0.64483 0.35517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002033 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 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D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 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 0.000020 0.000004 NO Predicted change in Energy=-6.324271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712730 2.562057 2 9 0 -3.569345 -1.145705 1.730543 3 9 0 -7.009920 -1.112718 -1.440163 4 8 0 -0.873815 0.292681 -1.257336 5 7 0 -2.132549 2.040587 0.733016 6 7 0 1.550751 -1.017046 0.228924 7 7 0 -1.825361 2.744008 -0.379315 8 7 0 -3.487076 3.761025 0.754709 9 7 0 8.663318 0.924569 -1.671486 10 6 0 -1.561680 -0.208908 -0.138297 11 6 0 -0.886405 -1.561309 0.255639 12 6 0 -1.439515 0.801500 1.027108 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805049 -2.512145 -0.941745 15 6 0 0.478816 -1.382257 0.865502 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652606 -0.967580 1.054378 19 6 0 -5.304029 -1.136673 0.169141 20 6 0 -4.850820 -0.454927 -2.114216 21 6 0 -3.124117 2.658678 1.393064 22 6 0 2.404561 -1.314510 2.360302 23 6 0 -5.722123 -0.899994 -1.132114 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667968 3.763304 -0.322878 26 6 0 5.112983 -0.515830 1.274674 27 6 0 4.036572 -0.219727 -0.866589 28 6 0 6.325375 -0.133911 0.724831 29 6 0 5.244004 0.163790 -1.428387 30 6 0 6.398409 0.209069 -0.633941 31 6 0 7.646693 0.603409 -1.205778 32 1 0 -1.526328 -2.011770 1.020298 33 1 0 -0.381738 1.026955 1.184762 34 1 0 -1.860916 0.400215 1.948563 35 1 0 -0.152378 -2.098513 -1.711912 36 1 0 -1.796675 -2.676633 -1.370939 37 1 0 -0.403210 -3.478146 -0.625108 38 1 0 -1.073601 1.247763 -1.313418 39 1 0 -2.815781 0.099170 -2.521705 40 1 0 -5.988855 -1.485953 0.932598 41 1 0 -5.210555 -0.283235 -3.122437 42 1 0 -3.537362 2.281094 2.318014 43 1 0 3.087669 -1.359739 3.196367 44 1 0 -2.682474 4.530204 -1.085303 45 1 0 5.078457 -0.778256 2.326748 46 1 0 3.139403 -0.256272 -1.473928 47 1 0 7.217706 -0.099717 1.340626 48 1 0 5.299193 0.428972 -2.478894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074705 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130954 4.813516 7 N 5.929273 4.756348 6.548236 2.772249 1.351461 8 N 7.155217 5.003501 6.401661 4.786112 2.189777 9 N 9.352503 12.864598 15.806785 9.567012 11.116559 10 C 3.860814 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080394 6.380223 2.823362 5.029359 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261118 9.980391 4.400900 5.661277 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201618 6.621349 25 C 7.071426 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717073 12.437499 6.550306 7.702363 27 C 4.977345 8.090271 11.097360 4.952489 6.762086 28 C 6.077177 9.997033 13.545308 7.479259 8.732983 29 C 6.294781 9.453503 12.320238 6.121567 7.912494 30 C 6.766916 10.333552 13.497422 7.299373 8.831776 31 C 8.191442 11.725225 14.758603 8.526329 10.072636 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943076 6.933363 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822161 4.584079 7.064572 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570315 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865804 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185412 6.699328 44 H 8.004508 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676113 12.666110 7.030086 7.904712 46 H 4.910273 7.487791 10.185451 4.056375 6.159517 47 H 6.775012 10.844657 14.532182 8.507414 9.611314 48 H 7.118726 9.942330 12.448697 6.294189 8.254966 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723454 12.710782 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457762 1.547261 13 C 4.676621 3.424647 4.417046 11.843387 1.535092 14 C 3.025819 5.383727 7.030213 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317971 4.703921 12.941576 2.577641 17 C 5.505027 3.702888 4.731615 12.238662 2.548809 18 C 1.377645 5.990288 7.755334 6.865801 4.445027 19 C 6.856084 5.240384 5.256582 14.238097 3.867873 20 C 6.840058 4.732491 5.278710 13.591576 3.844895 21 C 6.059750 2.198949 1.324540 12.302123 3.606845 22 C 2.315221 6.470650 7.940427 7.774371 4.816266 23 C 7.400055 5.387969 5.502784 14.510715 4.332961 24 C 2.454967 6.712597 8.607648 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759048 4.127519 26 C 3.746239 7.842375 9.618881 4.833166 6.829481 27 C 2.831108 6.586609 8.664888 4.833638 5.645436 28 C 4.880870 8.714130 10.557255 3.511224 7.934498 29 C 4.216773 7.598289 9.692150 3.511352 6.936899 30 C 5.074217 8.609364 10.595639 2.591960 7.986450 31 C 6.468753 9.746026 11.737755 1.163423 9.305564 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970872 2.734713 4.159713 9.485867 2.161044 34 H 4.074955 3.303581 3.919787 11.141777 2.194438 35 H 2.799476 5.293836 7.179041 9.319719 2.834255 36 H 4.064363 5.510670 6.987079 11.066636 2.768446 37 H 3.256432 6.387341 7.988725 10.133151 3.502421 38 H 3.794128 1.917405 4.051975 9.748859 1.934172 39 H 5.280010 3.544847 4.959306 11.540099 2.710778 40 H 7.586876 6.078517 5.815611 15.075744 4.730490 41 H 7.581910 5.305512 5.861628 14.001728 4.714329 42 H 6.413339 3.228129 2.153288 12.907860 4.017075 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100660 2.103225 2.150503 11.919363 4.961067 45 H 4.111276 8.209252 9.820628 5.633536 7.105774 46 H 2.449959 5.903282 8.063233 5.652172 4.887365 47 H 5.847371 9.634419 11.394779 3.494535 8.903750 48 H 4.845005 7.779904 9.937671 3.494976 7.277147 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129178 5.439541 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585572 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688189 8.337504 6.627283 4.732190 27 C 5.224456 5.883580 7.089629 5.357436 4.124226 28 C 7.366640 7.826870 9.445989 7.699118 5.980001 29 C 6.587399 7.148815 8.359952 6.632382 5.509919 30 C 7.549444 8.033872 9.461541 7.706461 6.310485 31 C 8.923874 9.358643 10.762270 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831446 8.593226 6.950184 4.863821 46 H 4.571833 5.323584 6.260963 4.575028 3.717459 47 H 8.306026 8.709647 10.421901 8.682950 6.876285 48 H 7.049860 7.605328 8.620278 6.948005 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828981 4.544743 4.997704 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126868 9.157733 2.511187 10.493892 10.524526 27 C 8.144110 7.609795 2.482893 9.442476 8.977618 28 C 10.326906 10.156531 3.780587 11.685776 11.535622 29 C 9.465709 8.779342 3.762906 10.747293 10.136994 30 C 10.484847 9.992760 4.273870 11.806905 11.365617 31 C 11.831717 11.212115 5.702387 13.139235 12.575102 32 H 2.737901 3.859546 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347815 4.128542 3.849187 37 H 4.527170 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103968 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799101 4.891736 7.954052 6.368648 5.532803 45 H 9.238814 9.539191 2.745819 10.610360 10.881969 46 H 7.395870 6.665370 2.671191 8.646752 8.018298 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814869 8.872287 4.630204 11.040456 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078415 8.855043 0.000000 24 C 7.826003 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949305 0.000000 26 C 8.828439 3.025232 11.105841 1.403814 9.022547 27 C 8.041562 3.778205 9.785979 1.403238 7.817354 28 C 9.876133 4.409237 12.213818 2.425990 9.857292 29 C 9.176628 4.960038 11.021586 2.426899 8.762303 30 C 10.039315 5.218966 12.181358 2.803782 9.743128 31 C 11.268917 6.623843 13.453286 4.232318 10.823895 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197899 3.824633 6.131946 4.666666 3.871360 34 H 2.646680 4.615636 5.107841 6.067940 4.137771 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781688 4.315394 6.398608 6.582581 37 H 7.009776 4.634390 5.932516 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636887 3.138650 39 H 4.687384 7.285908 3.372849 7.435450 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337130 41 H 5.779085 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945257 5.176474 8.215609 3.150730 43 H 7.614846 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480024 6.223239 8.510753 1.081498 45 H 8.942399 2.727346 11.341563 2.165877 9.362339 46 H 7.479857 4.044896 8.891448 2.147419 7.155940 47 H 10.703495 5.067724 13.198259 3.408812 10.743218 48 H 9.534978 5.902241 11.182548 3.410022 8.901789 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707909 5.028292 6.822354 6.262793 7.067319 34 H 7.066012 6.564279 8.294466 7.870170 8.655767 35 H 6.256885 4.668159 7.194350 5.858272 7.028497 36 H 7.707898 6.349608 8.765009 7.592263 8.719509 37 H 6.543154 5.512465 7.634141 6.767568 7.736773 38 H 6.934140 5.335452 7.797970 6.410955 7.574398 39 H 8.812265 7.056618 9.703354 8.133859 9.406223 40 H 11.149393 10.263995 12.389974 11.596251 12.600454 41 H 11.223373 9.518521 12.161474 10.600351 11.882887 42 H 9.150945 8.588380 10.278330 9.779104 10.570093 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581289 8.231358 10.303975 9.056066 10.066696 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387478 3.251306 0.000000 34 H 10.019271 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044181 2.473664 4.855103 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461029 3.493568 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436857 41 H 13.029526 5.807204 6.601972 6.115737 5.556075 42 H 11.845456 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398420 5.927470 44 H 11.051061 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863160 7.048880 6.739102 46 H 4.596371 5.574225 4.594969 6.094884 3.779724 47 H 2.676302 8.956377 7.684089 9.112677 8.223826 48 H 2.676193 8.049181 6.786231 8.418454 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411310 0.000000 40 H 4.929339 6.131452 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420079 7.187052 4.508346 5.357644 4.703174 43 H 6.815520 5.592635 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662639 4.659945 7.155293 45 H 8.033938 6.786128 7.429897 9.305717 11.177203 46 H 5.498510 4.863237 4.476303 6.057095 9.519905 47 H 9.759720 8.564827 8.809394 10.753047 13.285383 48 H 7.824557 7.156780 6.530028 8.121787 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610401 0.000000 44 H 5.806057 4.167960 9.290785 0.000000 45 H 11.653430 9.142868 2.248910 10.002694 0.000000 46 H 8.511175 8.086794 4.799164 7.546896 4.298550 47 H 13.206600 11.058708 4.699855 11.195306 2.451375 48 H 10.553492 10.223765 6.348142 9.081256 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799500613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000459 -0.000003142 -0.000002097 2 9 0.000000295 -0.000002306 -0.000000785 3 9 -0.000000160 0.000001458 -0.000000253 4 8 -0.000000192 0.000001483 0.000000609 5 7 0.000000001 -0.000001019 0.000002922 6 7 0.000000047 -0.000000239 -0.000001436 7 7 -0.000000165 0.000000386 0.000003749 8 7 -0.000000055 -0.000001123 0.000005217 9 7 -0.000000219 0.000002410 -0.000000012 10 6 -0.000000003 0.000000102 0.000000057 11 6 0.000000143 -0.000000403 -0.000001661 12 6 0.000000122 -0.000001362 0.000001303 13 6 -0.000000047 0.000000425 0.000000034 14 6 -0.000000039 0.000001098 -0.000002856 15 6 0.000000165 -0.000001057 -0.000001601 16 6 0.000000098 -0.000000750 -0.000000452 17 6 -0.000000265 0.000002016 0.000000295 18 6 0.000000226 -0.000001226 -0.000001409 19 6 0.000000066 -0.000000453 -0.000000532 20 6 -0.000000278 0.000002381 0.000000253 21 6 0.000000076 -0.000001858 0.000003882 22 6 0.000000320 -0.000002834 -0.000001836 23 6 -0.000000125 0.000001121 -0.000000156 24 6 0.000000068 -0.000000465 -0.000001177 25 6 -0.000000188 0.000000273 0.000005142 26 6 0.000000281 -0.000001366 -0.000001213 27 6 -0.000000099 0.000001220 -0.000000779 28 6 0.000000132 -0.000000605 -0.000001103 29 6 -0.000000072 0.000001955 -0.000000375 30 6 -0.000000016 0.000001036 -0.000000573 31 6 -0.000000476 0.000001682 -0.000000114 32 1 0.000000232 -0.000001343 -0.000002152 33 1 0.000000127 -0.000001495 0.000001441 34 1 0.000000260 -0.000002498 0.000000875 35 1 -0.000000159 0.000002072 -0.000002450 36 1 -0.000000083 0.000001586 -0.000002922 37 1 0.000000052 0.000000728 -0.000004111 38 1 -0.000000238 0.000001550 0.000001810 39 1 -0.000000371 0.000002967 0.000000647 40 1 0.000000196 -0.000001424 -0.000000854 41 1 -0.000000434 0.000003605 0.000000514 42 1 0.000000243 -0.000003032 0.000003421 43 1 0.000000518 -0.000003831 -0.000001997 44 1 -0.000000339 0.000001200 0.000006076 45 1 0.000000345 -0.000002668 -0.000001559 46 1 -0.000000211 0.000001901 -0.000000654 47 1 0.000000160 -0.000001370 -0.000001028 48 1 -0.000000398 0.000003212 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001643 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 0.000000031 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= 3.82D-11 DEPred=-6.32D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.88940984D-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: 0.37718 0.62282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001098 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 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2.11095 A73 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 -0.00000 0.00000 3.12095 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 -0.00000 0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 -0.00000 0.00000 1.39646 D8 3.11405 0.00000 -0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 -0.00000 0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 -0.00000 0.00000 -0.00000 1.10625 D12 -3.11926 -0.00000 -0.00000 0.00000 -0.00000 -3.11927 D13 2.12815 -0.00000 -0.00000 0.00000 -0.00000 2.12815 D14 -2.06779 0.00000 -0.00000 0.00000 -0.00000 -2.06779 D15 -0.01012 -0.00000 -0.00000 0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D17 -3.13845 -0.00000 -0.00000 0.00000 -0.00000 -3.13845 D18 -3.11554 -0.00000 0.00000 -0.00000 0.00000 -3.11554 D19 0.03288 -0.00000 -0.00000 -0.00000 -0.00000 0.03288 D20 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D21 -3.12062 -0.00000 -0.00000 -0.00000 -0.00000 -3.12062 D22 0.00553 -0.00000 -0.00000 0.00000 0.00000 0.00553 D23 -3.13730 -0.00000 -0.00000 0.00000 -0.00000 -3.13730 D24 0.00596 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0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12377 -0.00000 -0.00001 -0.00000 -0.00001 -3.12378 D90 0.01810 -0.00000 -0.00001 -0.00000 -0.00001 0.01809 D91 0.01643 -0.00000 -0.00001 -0.00000 -0.00001 0.01641 D92 -3.12489 -0.00000 -0.00001 -0.00000 -0.00001 -3.12490 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-6.396317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712721 2.562057 2 9 0 -3.569345 -1.145711 1.730540 3 9 0 -7.009918 -1.112721 -1.440169 4 8 0 -0.873816 0.292688 -1.257333 5 7 0 -2.132555 2.040587 0.733022 6 7 0 1.550752 -1.017045 0.228923 7 7 0 -1.825367 2.744012 -0.379306 8 7 0 -3.487086 3.761022 0.754718 9 7 0 8.663324 0.924551 -1.671491 10 6 0 -1.561681 -0.208905 -0.138296 11 6 0 -0.886404 -1.561306 0.255637 12 6 0 -1.439519 0.801500 1.027112 13 6 0 -3.038333 -0.457156 -0.476493 14 6 0 -0.805046 -2.512140 -0.941749 15 6 0 0.478817 -1.382253 0.865500 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519362 -0.240504 -1.770140 18 6 0 2.652607 -0.967576 1.054377 19 6 0 -5.304028 -1.136678 0.169137 20 6 0 -4.850819 -0.454923 -2.114218 21 6 0 -3.124126 2.658674 1.393070 22 6 0 2.404561 -1.314502 2.360302 23 6 0 -5.722121 -0.899996 -1.132119 24 6 0 3.949585 -0.565401 0.490620 25 6 0 -2.667976 3.763306 -0.322867 26 6 0 5.112981 -0.515815 1.274676 27 6 0 4.036578 -0.219746 -0.866595 28 6 0 6.325375 -0.133901 0.724832 29 6 0 5.244012 0.163767 -1.428393 30 6 0 6.398413 0.209060 -0.633944 31 6 0 7.646699 0.603395 -1.205782 32 1 0 -1.526326 -2.011769 1.020296 33 1 0 -0.381742 1.026957 1.184768 34 1 0 -1.860919 0.400212 1.948566 35 1 0 -0.152377 -2.098505 -1.711915 36 1 0 -1.796672 -2.676628 -1.370943 37 1 0 -0.403206 -3.478140 -0.625114 38 1 0 -1.073603 1.247770 -1.313412 39 1 0 -2.815781 0.099178 -2.521704 40 1 0 -5.988854 -1.485962 0.932592 41 1 0 -5.210553 -0.283230 -3.122439 42 1 0 -3.537370 2.281086 2.318019 43 1 0 3.087669 -1.359730 3.196367 44 1 0 -2.682483 4.530207 -1.085290 45 1 0 5.078451 -0.778225 2.326754 46 1 0 3.139412 -0.256302 -1.473938 47 1 0 7.217703 -0.099695 1.340631 48 1 0 5.299204 0.428934 -2.478904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610015 4.273436 6.297647 0.000000 5 N 5.074699 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813521 7 N 5.929267 4.756349 6.548236 2.772250 1.351461 8 N 7.155211 5.003501 6.401660 4.786112 2.189777 9 N 9.352502 12.864602 15.806787 9.567017 11.116575 10 C 3.860812 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671448 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958098 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139853 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141733 5.201619 6.621356 25 C 7.071419 5.396980 6.623931 4.017141 2.090296 26 C 4.702048 8.717073 12.437499 6.550304 7.702362 27 C 4.977345 8.090277 11.097364 4.952497 6.762106 28 C 6.077176 9.997034 13.545308 7.479258 8.732986 29 C 6.294781 9.453510 12.320242 6.121576 7.912516 30 C 6.766916 10.333556 13.497424 7.299378 8.831789 31 C 8.191442 11.725229 14.758605 8.526334 10.072651 32 H 2.767059 2.329899 6.077167 3.305130 4.107509 33 H 3.269225 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314332 6.347021 3.356147 2.059651 35 H 4.385581 4.943075 6.933361 2.538685 5.199126 36 H 4.784626 3.886550 5.443210 3.111496 5.176061 37 H 3.822166 4.584077 7.064572 3.852313 5.940668 38 H 5.207312 4.606856 6.389666 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865799 3.476937 6.140072 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185409 6.699325 44 H 8.004501 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676111 12.666108 7.030079 7.904701 46 H 4.910273 7.487800 10.185455 4.056390 6.159546 47 H 6.775011 10.844657 14.532181 8.507411 9.611312 48 H 7.118726 9.942338 12.448702 6.294202 8.254995 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613806 10.723471 12.710804 0.000000 10 C 3.236538 2.974447 4.501664 10.401257 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589698 2.429041 3.609086 10.457774 1.547261 13 C 4.676622 3.424647 4.417045 11.843392 1.535092 14 C 3.025817 5.383728 7.030213 10.099178 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317971 4.703921 12.941581 2.577641 17 C 5.505028 3.702888 4.731614 12.238666 2.548810 18 C 1.377645 5.990290 7.755338 6.865801 4.445028 19 C 6.856085 5.240384 5.256581 14.238101 3.867873 20 C 6.840059 4.732490 5.278708 13.591579 3.844895 21 C 6.059755 2.198949 1.324540 12.302142 3.606844 22 C 2.315221 6.470647 7.940425 7.774370 4.816265 23 C 7.400056 5.387969 5.502783 14.510718 4.332961 24 C 2.454967 6.712604 8.607657 5.395741 5.558478 25 C 6.399523 1.323683 1.353564 11.759068 4.127519 26 C 3.746239 7.842372 9.618880 4.833165 6.829480 27 C 2.831108 6.586631 8.664911 4.833638 5.645444 28 C 4.880870 8.714132 10.557259 3.511223 7.934499 29 C 4.216773 7.598313 9.692177 3.511351 6.936908 30 C 5.074218 8.609377 10.595655 2.591960 7.986455 31 C 6.468753 9.746042 11.737774 1.163423 9.305569 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970879 2.734713 4.159713 9.485880 2.161044 34 H 4.074959 3.303581 3.919787 11.141788 2.194438 35 H 2.799474 5.293837 7.179041 9.319715 2.834255 36 H 4.064362 5.510671 6.987079 11.066632 2.768446 37 H 3.256428 6.387342 7.988725 10.133142 3.502421 38 H 3.794130 1.917405 4.051975 9.748869 1.934172 39 H 5.280011 3.544846 4.959304 11.540102 2.710778 40 H 7.586877 6.078518 5.815610 15.075747 4.730490 41 H 7.581910 5.305512 5.861626 14.001731 4.714329 42 H 6.413344 3.228129 2.153288 12.907878 4.017075 43 H 3.359356 7.332398 8.683959 7.746090 5.836166 44 H 7.100665 2.103225 2.150503 11.919385 4.961067 45 H 4.111276 8.209240 9.820616 5.633535 7.105769 46 H 2.449960 5.903315 8.063267 5.652172 4.887378 47 H 5.847371 9.634415 11.394776 3.494535 8.903748 48 H 4.845005 7.779937 9.937707 3.494976 7.277158 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074185 5.089012 2.797976 5.178115 6.532586 24 C 4.943059 5.585578 7.055354 5.333665 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337503 6.627284 4.732190 27 C 5.224456 5.883596 7.089635 5.357429 4.124226 28 C 7.366640 7.826872 9.445989 7.699118 5.980001 29 C 6.587400 7.148831 8.359958 6.632375 5.509919 30 C 7.549444 8.033882 9.461544 7.706458 6.310486 31 C 8.923874 9.358654 10.762274 9.011563 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147712 5.092924 3.427759 5.606966 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944148 6.408330 5.626688 43 H 4.947907 5.465530 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831437 8.593223 6.950188 4.863821 46 H 4.571833 5.323608 6.260973 4.575017 3.717459 47 H 8.306026 8.709646 10.421900 8.682951 6.876285 48 H 7.049860 7.605349 8.620287 6.947995 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828985 4.544742 4.997703 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912885 4.341653 7.251665 5.585756 5.076140 26 C 9.126868 9.157732 2.511187 10.493892 10.524525 27 C 8.144116 7.609800 2.482893 9.442480 8.977622 28 C 10.326906 10.156530 3.780587 11.685777 11.535622 29 C 9.465715 8.779348 3.762906 10.747298 10.136998 30 C 10.484851 9.992763 4.273870 11.806908 11.365619 31 C 11.831721 11.212118 5.702387 13.139238 12.575104 32 H 2.737901 3.859547 4.307549 3.970049 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893320 4.121859 4.800244 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103972 4.406800 5.371743 43 H 7.581782 8.340966 2.220628 8.923814 9.593778 44 H 5.799101 4.891736 7.954054 6.368648 5.532803 45 H 9.238811 9.539187 2.745819 10.610357 10.881965 46 H 7.395878 6.665378 2.671192 8.646759 8.018304 47 H 11.250412 11.179503 4.655670 12.619092 12.558319 48 H 9.814877 8.872295 4.630204 11.040462 10.194958 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078414 8.855043 0.000000 24 C 7.826011 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632856 7.949313 0.000000 26 C 8.828438 3.025232 11.105841 1.403814 9.022545 27 C 8.041583 3.778205 9.785983 1.403238 7.817377 28 C 9.876137 4.409237 12.213818 2.425990 9.857295 29 C 9.176652 4.960038 11.021590 2.426899 8.762330 30 C 10.039329 5.218966 12.181360 2.803782 9.743143 31 C 11.268934 6.623843 13.453288 4.232318 10.823913 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197899 3.824630 6.131946 4.666673 3.871360 34 H 2.646680 4.615636 5.107841 6.067946 4.137770 35 H 6.411161 4.871914 5.726661 4.901802 6.528286 36 H 6.153645 5.781689 4.315393 6.398606 6.582581 37 H 7.009776 4.634392 5.932516 5.354970 7.593357 38 H 3.677002 5.670894 5.123913 5.636890 3.138650 39 H 4.687383 7.285907 3.372849 7.435451 4.275812 40 H 5.059320 8.515701 2.162760 9.990763 6.337130 41 H 5.779083 9.440018 2.145572 9.850987 5.538659 42 H 1.081144 6.945256 5.176472 8.215617 3.150730 43 H 7.614843 1.080596 9.826472 2.948716 8.471007 44 H 3.136871 8.480020 6.223239 8.510760 1.081498 45 H 8.942388 2.727345 11.341561 2.165877 9.362325 46 H 7.479888 4.044897 8.891454 2.147419 7.155974 47 H 10.703493 5.067724 13.198258 3.408812 10.743214 48 H 9.535010 5.902241 11.182554 3.410022 8.901826 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707908 5.028311 6.822357 6.262812 7.067331 34 H 7.066012 6.564294 8.294469 7.870185 8.655776 35 H 6.256886 4.668152 7.194350 5.858265 7.028494 36 H 7.707899 6.349602 8.765009 7.592257 8.719506 37 H 6.543156 5.512452 7.634140 6.767556 7.736766 38 H 6.934137 5.335466 7.797969 6.410970 7.574405 39 H 8.812263 7.056623 9.703353 8.133865 9.406226 40 H 11.149393 10.263999 12.389975 11.596255 12.600457 41 H 11.223372 9.518524 12.161473 10.600355 11.882889 42 H 9.150945 8.588400 10.278334 9.779127 10.570107 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581286 8.231383 10.303977 9.056094 10.066712 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387491 3.251305 0.000000 34 H 10.019281 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267540 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526611 1.776005 37 H 9.044173 2.473664 4.855104 4.877538 1.774104 38 H 8.744739 4.034321 2.601602 3.461029 3.493568 39 H 10.556958 4.320250 4.530260 4.581015 3.546729 40 H 13.959454 4.494255 6.149639 4.650774 6.436855 41 H 13.029528 5.807205 6.601972 6.115736 5.556073 42 H 11.845473 4.914976 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666864 5.398419 5.927472 44 H 11.051080 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863150 7.048873 6.739106 46 H 4.596370 5.574224 4.594997 6.094904 3.779712 47 H 2.676302 8.956377 7.684088 9.112677 8.223828 48 H 2.676193 8.049180 6.786256 8.418473 6.057719 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713255 2.411311 0.000000 40 H 4.929336 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357643 4.703172 43 H 6.815521 5.592637 6.667334 8.347183 9.355420 44 H 7.266687 8.339095 3.662640 4.659944 7.155294 45 H 8.033941 6.786135 7.429888 9.305713 11.177202 46 H 5.498501 4.863218 4.476326 6.057103 9.519910 47 H 9.759722 8.564829 8.809390 10.753045 13.285382 48 H 7.824548 7.156763 6.530049 8.121795 11.946774 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485545 7.610400 0.000000 44 H 5.806057 4.167960 9.290780 0.000000 45 H 11.653426 9.142858 2.248909 10.002680 0.000000 46 H 8.511181 8.086822 4.799164 7.546931 4.298550 47 H 13.206598 11.058707 4.699854 11.195301 2.451375 48 H 10.553498 10.223795 6.348142 9.081296 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797674922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.85D-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 0.000000444 -0.000003153 -0.000002092 2 9 0.000000297 -0.000002306 -0.000000762 3 9 -0.000000151 0.000001461 -0.000000247 4 8 -0.000000201 0.000001483 0.000000604 5 7 0.000000021 -0.000000993 0.000002900 6 7 0.000000069 -0.000000234 -0.000001371 7 7 -0.000000182 0.000000369 0.000003759 8 7 -0.000000064 -0.000001089 0.000005260 9 7 -0.000000276 0.000002392 0.000000014 10 6 -0.000000006 0.000000093 0.000000080 11 6 0.000000109 -0.000000382 -0.000001686 12 6 0.000000112 -0.000001354 0.000001314 13 6 -0.000000036 0.000000435 -0.000000005 14 6 -0.000000032 0.000001104 -0.000002865 15 6 0.000000182 -0.000001068 -0.000001649 16 6 0.000000092 -0.000000752 -0.000000458 17 6 -0.000000255 0.000002008 0.000000312 18 6 0.000000200 -0.000001221 -0.000001437 19 6 0.000000056 -0.000000452 -0.000000534 20 6 -0.000000280 0.000002376 0.000000256 21 6 0.000000083 -0.000001883 0.000003867 22 6 0.000000379 -0.000002830 -0.000001853 23 6 -0.000000130 0.000001129 -0.000000165 24 6 0.000000082 -0.000000468 -0.000001139 25 6 -0.000000165 0.000000234 0.000005113 26 6 0.000000218 -0.000001383 -0.000001239 27 6 -0.000000131 0.000001205 -0.000000743 28 6 0.000000103 -0.000000654 -0.000000956 29 6 -0.000000205 0.000001952 -0.000000439 30 6 -0.000000082 0.000001025 -0.000000537 31 6 -0.000000203 0.000001772 -0.000000237 32 1 0.000000226 -0.000001346 -0.000002140 33 1 0.000000125 -0.000001500 0.000001436 34 1 0.000000263 -0.000002499 0.000000874 35 1 -0.000000162 0.000002072 -0.000002441 36 1 -0.000000085 0.000001588 -0.000002919 37 1 0.000000053 0.000000727 -0.000004107 38 1 -0.000000239 0.000001546 0.000001805 39 1 -0.000000365 0.000002960 0.000000642 40 1 0.000000196 -0.000001418 -0.000000854 41 1 -0.000000435 0.000003602 0.000000513 42 1 0.000000238 -0.000003023 0.000003431 43 1 0.000000512 -0.000003834 -0.000002002 44 1 -0.000000346 0.000001207 0.000006070 45 1 0.000000361 -0.000002684 -0.000001574 46 1 -0.000000202 0.000001919 -0.000000648 47 1 0.000000193 -0.000001382 -0.000001037 48 1 -0.000000380 0.000003247 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000006 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= -7.64D-11 DEPred=-6.40D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.58278901D-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: 0.89341 0.10659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000342 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 -0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 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D116 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.394952D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712726 2.562056 2 9 0 -3.569345 -1.145709 1.730541 3 9 0 -7.009920 -1.112718 -1.440166 4 8 0 -0.873816 0.292685 -1.257334 5 7 0 -2.132552 2.040587 0.733020 6 7 0 1.550752 -1.017046 0.228923 7 7 0 -1.825364 2.744010 -0.379309 8 7 0 -3.487081 3.761024 0.754716 9 7 0 8.663322 0.924560 -1.671488 10 6 0 -1.561681 -0.208907 -0.138297 11 6 0 -0.886405 -1.561308 0.255637 12 6 0 -1.439517 0.801499 1.027110 13 6 0 -3.038334 -0.457156 -0.476492 14 6 0 -0.805047 -2.512142 -0.941749 15 6 0 0.478816 -1.382255 0.865500 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519363 -0.240506 -1.770140 18 6 0 2.652606 -0.967578 1.054377 19 6 0 -5.304029 -1.136675 0.169139 20 6 0 -4.850820 -0.454924 -2.114217 21 6 0 -3.124121 2.658676 1.393069 22 6 0 2.404560 -1.314507 2.360301 23 6 0 -5.722122 -0.899994 -1.132116 24 6 0 3.949584 -0.565401 0.490621 25 6 0 -2.667972 3.763305 -0.322870 26 6 0 5.112980 -0.515816 1.274676 27 6 0 4.036577 -0.219743 -0.866593 28 6 0 6.325374 -0.133900 0.724833 29 6 0 5.244010 0.163772 -1.428392 30 6 0 6.398411 0.209064 -0.633942 31 6 0 7.646697 0.603401 -1.205779 32 1 0 -1.526327 -2.011770 1.020296 33 1 0 -0.381740 1.026956 1.184765 34 1 0 -1.860917 0.400213 1.948565 35 1 0 -0.152377 -2.098508 -1.711915 36 1 0 -1.796673 -2.676630 -1.370943 37 1 0 -0.403208 -3.478143 -0.625113 38 1 0 -1.073602 1.247767 -1.313415 39 1 0 -2.815781 0.099175 -2.521705 40 1 0 -5.988855 -1.485957 0.932595 41 1 0 -5.210555 -0.283231 -3.122438 42 1 0 -3.537365 2.281089 2.318018 43 1 0 3.087669 -1.359736 3.196366 44 1 0 -2.682479 4.530206 -1.085294 45 1 0 5.078451 -0.778229 2.326754 46 1 0 3.139410 -0.256298 -1.473936 47 1 0 7.217702 -0.099695 1.340632 48 1 0 5.299202 0.428942 -2.478901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074702 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813518 7 N 5.929270 4.756348 6.548235 2.772250 1.351461 8 N 7.155213 5.003501 6.401661 4.786113 2.189777 9 N 9.352502 12.864600 15.806787 9.567015 11.116567 10 C 3.860813 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916592 4.080394 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958100 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139854 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141733 5.201619 6.621352 25 C 7.071422 5.396979 6.623931 4.017142 2.090296 26 C 4.702048 8.717072 12.437498 6.550304 7.702358 27 C 4.977345 8.090275 11.097363 4.952495 6.762100 28 C 6.077176 9.997033 13.545308 7.479258 8.732982 29 C 6.294781 9.453508 12.320242 6.121574 7.912509 30 C 6.766916 10.333554 13.497424 7.299376 8.831783 31 C 8.191442 11.725227 14.758605 8.526332 10.072644 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269228 3.896045 7.443201 2.597141 2.072888 34 H 3.415775 2.314332 6.347021 3.356147 2.059651 35 H 4.385580 4.943076 6.933363 2.538685 5.199126 36 H 4.784625 3.886552 5.443211 3.111495 5.176061 37 H 3.822164 4.584079 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865800 3.476938 6.140074 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185411 6.699326 44 H 8.004504 6.397771 7.120061 4.610580 3.131596 45 H 4.432606 8.676110 12.666107 7.030080 7.904700 46 H 4.910273 7.487798 10.185455 4.056387 6.159539 47 H 6.775012 10.844655 14.532180 8.507411 9.611308 48 H 7.118726 9.942336 12.448701 6.294199 8.254987 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963200 2.254247 0.000000 9 N 7.613806 10.723463 12.710793 0.000000 10 C 3.236537 2.974447 4.501665 10.401254 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589695 2.429041 3.609086 10.457768 1.547261 13 C 4.676622 3.424647 4.417046 11.843390 1.535092 14 C 3.025818 5.383727 7.030213 10.099181 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941579 2.577641 17 C 5.505027 3.702887 4.731615 12.238665 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856085 5.240383 5.256582 14.238099 3.867873 20 C 6.840059 4.732490 5.278710 13.591578 3.844895 21 C 6.059752 2.198949 1.324540 12.302133 3.606845 22 C 2.315221 6.470648 7.940425 7.774370 4.816266 23 C 7.400056 5.387968 5.502784 14.510717 4.332961 24 C 2.454967 6.712600 8.607652 5.395741 5.558476 25 C 6.399520 1.323683 1.353564 11.759059 4.127519 26 C 3.746239 7.842370 9.618875 4.833165 6.829479 27 C 2.831108 6.586625 8.664904 4.833638 5.645442 28 C 4.880870 8.714128 10.557253 3.511223 7.934497 29 C 4.216773 7.598306 9.692168 3.511351 6.936905 30 C 5.074217 8.609371 10.595647 2.591960 7.986453 31 C 6.468753 9.746035 11.737764 1.163423 9.305567 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970875 2.734713 4.159713 9.485874 2.161044 34 H 4.074957 3.303581 3.919787 11.141783 2.194438 35 H 2.799475 5.293837 7.179041 9.319717 2.834255 36 H 4.064362 5.510671 6.987080 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133146 3.502421 38 H 3.794129 1.917405 4.051975 9.748865 1.934172 39 H 5.280011 3.544847 4.959306 11.540101 2.710778 40 H 7.586877 6.078517 5.815610 15.075746 4.730490 41 H 7.581910 5.305512 5.861628 14.001730 4.714329 42 H 6.413341 3.228129 2.153288 12.907869 4.017075 43 H 3.359356 7.332400 8.683960 7.746090 5.836166 44 H 7.100663 2.103225 2.150503 11.919375 4.961067 45 H 4.111276 8.209240 9.820614 5.633535 7.105769 46 H 2.449959 5.903308 8.063259 5.652172 4.887375 47 H 5.847371 9.634412 11.394771 3.494535 8.903747 48 H 4.845005 7.779927 9.937696 3.494976 7.277155 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915309 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585574 7.055353 5.333666 3.585249 25 C 5.644480 3.479057 4.239465 6.575312 6.147462 26 C 6.174473 6.688185 8.337503 6.627285 4.732190 27 C 5.224456 5.883591 7.089633 5.357431 4.124226 28 C 7.366640 7.826868 9.445988 7.699119 5.980001 29 C 6.587399 7.148825 8.359956 6.632377 5.509919 30 C 7.549444 8.033877 9.461543 7.706460 6.310486 31 C 8.923874 9.358649 10.762273 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465530 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831436 8.593222 6.950188 4.863821 46 H 4.571833 5.323602 6.260971 4.575019 3.717459 47 H 8.306026 8.709643 10.421899 8.682952 6.876285 48 H 7.049860 7.605343 8.620285 6.947998 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828983 4.544743 4.997704 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810362 1.470278 9.276801 9.178480 25 C 4.912885 4.341654 7.251663 5.585756 5.076140 26 C 9.126867 9.157732 2.511187 10.493891 10.524525 27 C 8.144114 7.609799 2.482893 9.442479 8.977622 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465713 8.779347 3.762906 10.747296 10.136998 30 C 10.484849 9.992762 4.273870 11.806907 11.365619 31 C 11.831719 11.212117 5.702387 13.139237 12.575103 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633514 5.471903 5.749080 34 H 2.893320 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406801 5.371745 43 H 7.581781 8.340967 2.220628 8.923813 9.593778 44 H 5.799101 4.891736 7.954053 6.368647 5.532803 45 H 9.238810 9.539187 2.745819 10.610357 10.881965 46 H 7.395877 6.665377 2.671191 8.646758 8.018303 47 H 11.250410 11.179503 4.655670 12.619091 12.558319 48 H 9.814875 8.872293 4.630204 11.040461 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826006 2.538496 9.812600 0.000000 25 C 2.091106 7.662517 5.632856 7.949309 0.000000 26 C 8.828434 3.025232 11.105840 1.403814 9.022542 27 C 8.041576 3.778205 9.785982 1.403238 7.817370 28 C 9.876131 4.409237 12.213817 2.425990 9.857290 29 C 9.176644 4.960038 11.021589 2.426899 8.762321 30 C 10.039322 5.218966 12.181359 2.803782 9.743136 31 C 11.268925 6.623843 13.453287 4.232318 10.823905 32 H 4.950250 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824631 6.131946 4.666669 3.871360 34 H 2.646680 4.615635 5.107841 6.067943 4.137770 35 H 6.411161 4.871913 5.726662 4.901803 6.528286 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634392 5.932517 5.354972 7.593357 38 H 3.677002 5.670895 5.123913 5.636889 3.138650 39 H 4.687384 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515701 2.162760 9.990762 6.337129 41 H 5.779085 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945255 5.176474 8.215612 3.150730 43 H 7.614843 1.080596 9.826472 2.948716 8.471008 44 H 3.136871 8.480022 6.223238 8.510756 1.081498 45 H 8.942386 2.727345 11.341561 2.165877 9.362324 46 H 7.479880 4.044897 8.891453 2.147419 7.155966 47 H 10.703488 5.067724 13.198258 3.408812 10.743210 48 H 9.535000 5.902241 11.182553 3.410022 8.901815 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707905 5.028304 6.822353 6.262805 7.067325 34 H 7.066009 6.564289 8.294465 7.870179 8.655771 35 H 6.256887 4.668154 7.194351 5.858267 7.028495 36 H 7.707900 6.349604 8.765010 7.592259 8.719507 37 H 6.543158 5.512456 7.634143 6.767560 7.736769 38 H 6.934136 5.335462 7.797968 6.410966 7.574402 39 H 8.812263 7.056622 9.703353 8.133864 9.406225 40 H 11.149392 10.263998 12.389974 11.596254 12.600456 41 H 11.223372 9.518524 12.161474 10.600355 11.882889 42 H 9.150940 8.588393 10.278328 9.779118 10.570099 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581283 8.231376 10.303973 9.056085 10.066705 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387484 3.251305 0.000000 34 H 10.019276 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044177 2.473664 4.855104 4.877538 1.774104 38 H 8.744736 4.034321 2.601602 3.461029 3.493568 39 H 10.556957 4.320249 4.530260 4.581015 3.546730 40 H 13.959453 4.494255 6.149639 4.650774 6.436857 41 H 13.029528 5.807204 6.601972 6.115736 5.556074 42 H 11.845464 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666865 5.398419 5.927471 44 H 11.051071 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863149 7.048871 6.739106 46 H 4.596370 5.574224 4.594989 6.094899 3.779714 47 H 2.676302 8.956377 7.684084 9.112673 8.223829 48 H 2.676193 8.049180 6.786248 8.418467 6.057721 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357644 4.703173 43 H 6.815520 5.592636 6.667336 8.347184 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033942 6.786136 7.429889 9.305713 11.177201 46 H 5.498503 4.863222 4.476321 6.057102 9.519909 47 H 9.759723 8.564831 8.809389 10.753045 13.285381 48 H 7.824550 7.156767 6.530043 8.121794 11.946772 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610399 0.000000 44 H 5.806057 4.167960 9.290782 0.000000 45 H 11.653427 9.142854 2.248909 10.002679 0.000000 46 H 8.511181 8.086815 4.799164 7.546924 4.298550 47 H 13.206598 11.058701 4.699854 11.195297 2.451375 48 H 10.553497 10.223786 6.348142 9.081285 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798487832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000416 -0.000003164 -0.000002038 2 9 0.000000292 -0.000002305 -0.000000782 3 9 -0.000000172 0.000001455 -0.000000253 4 8 -0.000000200 0.000001502 0.000000612 5 7 0.000000063 -0.000000981 0.000002826 6 7 0.000000145 -0.000000243 -0.000001313 7 7 -0.000000230 0.000000341 0.000003868 8 7 -0.000000126 -0.000001014 0.000005240 9 7 -0.000000252 0.000002396 0.000000002 10 6 -0.000000034 0.000000108 0.000000076 11 6 0.000000075 -0.000000387 -0.000001694 12 6 0.000000089 -0.000001310 0.000001314 13 6 -0.000000057 0.000000425 -0.000000014 14 6 -0.000000035 0.000001098 -0.000002864 15 6 0.000000220 -0.000001051 -0.000001690 16 6 0.000000131 -0.000000746 -0.000000457 17 6 -0.000000235 0.000002008 0.000000345 18 6 0.000000144 -0.000001211 -0.000001519 19 6 0.000000068 -0.000000460 -0.000000507 20 6 -0.000000270 0.000002383 0.000000245 21 6 0.000000150 -0.000001960 0.000003856 22 6 0.000000420 -0.000002809 -0.000001888 23 6 -0.000000130 0.000001132 -0.000000181 24 6 0.000000080 -0.000000474 -0.000001123 25 6 -0.000000118 0.000000213 0.000005081 26 6 0.000000171 -0.000001382 -0.000001267 27 6 -0.000000134 0.000001194 -0.000000690 28 6 0.000000106 -0.000000660 -0.000000933 29 6 -0.000000225 0.000001948 -0.000000451 30 6 -0.000000071 0.000001024 -0.000000548 31 6 -0.000000233 0.000001764 -0.000000222 32 1 0.000000224 -0.000001348 -0.000002136 33 1 0.000000124 -0.000001507 0.000001438 34 1 0.000000267 -0.000002506 0.000000877 35 1 -0.000000157 0.000002076 -0.000002444 36 1 -0.000000084 0.000001588 -0.000002918 37 1 0.000000055 0.000000725 -0.000004104 38 1 -0.000000231 0.000001529 0.000001805 39 1 -0.000000375 0.000002962 0.000000645 40 1 0.000000190 -0.000001423 -0.000000853 41 1 -0.000000438 0.000003603 0.000000513 42 1 0.000000221 -0.000003025 0.000003447 43 1 0.000000507 -0.000003834 -0.000001995 44 1 -0.000000354 0.000001215 0.000006077 45 1 0.000000367 -0.000002675 -0.000001575 46 1 -0.000000188 0.000001919 -0.000000649 47 1 0.000000198 -0.000001375 -0.000001038 48 1 -0.000000373 0.000003242 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001644 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 0.000000015 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 Trust test= 0.00D+00 RLast= 7.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.20989746D-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= 5.24893238D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002780 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-1.947593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712709 2.562055 2 9 0 -3.569346 -1.145724 1.730534 3 9 0 -7.009916 -1.112723 -1.440180 4 8 0 -0.873817 0.292701 -1.257326 5 7 0 -2.132565 2.040585 0.733036 6 7 0 1.550755 -1.017042 0.228918 7 7 0 -1.825377 2.744018 -0.379287 8 7 0 -3.487101 3.761016 0.754740 9 7 0 8.663336 0.924520 -1.671497 10 6 0 -1.561683 -0.208900 -0.138294 11 6 0 -0.886402 -1.561301 0.255633 12 6 0 -1.439525 0.801499 1.027120 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805042 -2.512129 -0.941758 15 6 0 0.478819 -1.382247 0.865496 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519361 -0.240495 -1.770141 18 6 0 2.652608 -0.967570 1.054373 19 6 0 -5.304027 -1.136685 0.169128 20 6 0 -4.850817 -0.454915 -2.114222 21 6 0 -3.124138 2.658665 1.393087 22 6 0 2.404561 -1.314491 2.360300 23 6 0 -5.722120 -0.899996 -1.132126 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667989 3.763308 -0.322844 26 6 0 5.112975 -0.515775 1.274683 27 6 0 4.036592 -0.219791 -0.866609 28 6 0 6.325372 -0.133869 0.724839 29 6 0 5.244028 0.163713 -1.428409 30 6 0 6.398421 0.209045 -0.633949 31 6 0 7.646709 0.603371 -1.205788 32 1 0 -1.526322 -2.011770 1.020289 33 1 0 -0.381749 1.026959 1.184779 34 1 0 -1.860926 0.400205 1.948571 35 1 0 -0.152374 -2.098489 -1.711923 36 1 0 -1.796668 -2.676618 -1.370952 37 1 0 -0.403199 -3.478130 -0.625127 38 1 0 -1.073606 1.247783 -1.313401 39 1 0 -2.815780 0.099194 -2.521702 40 1 0 -5.988853 -1.485976 0.932581 41 1 0 -5.210550 -0.283216 -3.122442 42 1 0 -3.537383 2.281070 2.318032 43 1 0 3.087669 -1.359718 3.196365 44 1 0 -2.682497 4.530215 -1.085262 45 1 0 5.078436 -0.778145 2.326771 46 1 0 3.139433 -0.256376 -1.473961 47 1 0 7.217692 -0.099632 1.340646 48 1 0 5.299229 0.428844 -2.478928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074688 3.634819 6.201191 2.932762 0.000000 6 N 2.562362 5.337307 8.722392 3.130958 4.813529 7 N 5.929256 4.756349 6.548235 2.772250 1.351460 8 N 7.155200 5.003502 6.401658 4.786113 2.189777 9 N 9.352502 12.864612 15.806793 9.567028 11.116603 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407820 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661284 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958087 3.845186 6.111467 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139848 5.872821 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141735 5.201622 6.621367 25 C 7.071408 5.396980 6.623930 4.017142 2.090296 26 C 4.702048 8.717072 12.437496 6.550296 7.702351 27 C 4.977345 8.090291 11.097371 4.952517 6.762149 28 C 6.077176 9.997035 13.545307 7.479255 8.732984 29 C 6.294782 9.453524 12.320250 6.121595 7.912561 30 C 6.766916 10.333564 13.497428 7.299386 8.831812 31 C 8.191442 11.725238 14.758610 8.526343 10.072677 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269213 3.896046 7.443200 2.597141 2.072888 34 H 3.415764 2.314333 6.347021 3.356147 2.059651 35 H 4.385585 4.943072 6.933358 2.538686 5.199127 36 H 4.784630 3.886546 5.443208 3.111498 5.176060 37 H 3.822174 4.584075 7.064571 3.852314 5.940668 38 H 5.207304 4.606857 6.389666 0.977364 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185404 6.699320 44 H 8.004490 6.397772 7.120061 4.610581 3.131596 45 H 4.432604 8.676103 12.666101 7.030063 7.904667 46 H 4.910275 7.487819 10.185467 4.056426 6.159613 47 H 6.775010 10.844654 14.532177 8.507403 9.611297 48 H 7.118727 9.942357 12.448714 6.294231 8.255058 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723502 12.710841 0.000000 10 C 3.236542 2.974447 4.501664 10.401268 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589706 2.429041 3.609086 10.457795 1.547261 13 C 4.676624 3.424647 4.417044 11.843401 1.535092 14 C 3.025813 5.383729 7.030213 10.099171 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703921 12.941589 2.577641 17 C 5.505029 3.702887 4.731612 12.238673 2.548810 18 C 1.377645 5.990293 7.755342 6.865801 4.445029 19 C 6.856087 5.240384 5.256581 14.238108 3.867873 20 C 6.840060 4.732490 5.278706 13.591585 3.844895 21 C 6.059764 2.198949 1.324540 12.302174 3.606844 22 C 2.315221 6.470641 7.940420 7.774370 4.816263 23 C 7.400057 5.387969 5.502782 14.510724 4.332961 24 C 2.454967 6.712614 8.607670 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759104 4.127519 26 C 3.746239 7.842359 9.618866 4.833165 6.829475 27 C 2.831109 6.586678 8.664961 4.833638 5.645462 28 C 4.880870 8.714128 10.557255 3.511223 7.934497 29 C 4.216774 7.598362 9.692231 3.511351 6.936925 30 C 5.074218 8.609401 10.595683 2.591960 7.986463 31 C 6.468754 9.746070 11.737807 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970889 2.734713 4.159713 9.485904 2.161044 34 H 4.074967 3.303581 3.919787 11.141808 2.194438 35 H 2.799472 5.293839 7.179041 9.319709 2.834256 36 H 4.064359 5.510673 6.987078 11.066626 2.768446 37 H 3.256422 6.387343 7.988725 10.133128 3.502421 38 H 3.794134 1.917406 4.051976 9.748886 1.934172 39 H 5.280012 3.544845 4.959303 11.540109 2.710778 40 H 7.586879 6.078518 5.815610 15.075755 4.730490 41 H 7.581911 5.305511 5.861624 14.001736 4.714329 42 H 6.413353 3.228129 2.153288 12.907910 4.017074 43 H 3.359356 7.332391 8.683953 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919423 4.961067 45 H 4.111276 8.209203 9.820575 5.633535 7.105756 46 H 2.449960 5.903389 8.063343 5.652172 4.887407 47 H 5.847372 9.634397 11.394757 3.494536 8.903742 48 H 4.845005 7.780009 9.937786 3.494976 7.277183 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586041 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585587 7.055357 5.333662 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688180 8.337499 6.627290 4.732189 27 C 5.224457 5.883630 7.089648 5.357414 4.124227 28 C 7.366641 7.826871 9.445988 7.699121 5.980001 29 C 6.587400 7.148865 8.359972 6.632361 5.509920 30 C 7.549445 8.033900 9.461551 7.706452 6.310486 31 C 8.923875 9.358674 10.762282 9.011556 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626689 43 H 4.947907 5.465525 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831412 8.593212 6.950201 4.863820 46 H 4.571834 5.323660 6.260994 4.574991 3.717461 47 H 8.306027 8.709635 10.421895 8.682959 6.876284 48 H 7.049861 7.605396 8.620307 6.947974 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308983 6.828990 4.544742 4.997701 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912885 4.341652 7.251669 5.585756 5.076139 26 C 9.126865 9.157727 2.511187 10.493890 10.524521 27 C 8.144128 7.609812 2.482893 9.442490 8.977631 28 C 10.326906 10.156528 3.780587 11.685777 11.535620 29 C 9.465728 8.779360 3.762906 10.747308 10.137008 30 C 10.484857 9.992768 4.273870 11.806914 11.365624 31 C 11.831728 11.212124 5.702387 13.139245 12.575109 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121859 4.800249 4.169340 5.116343 35 H 4.550019 3.846055 4.098695 5.568029 4.993851 36 H 3.346530 3.010270 5.347813 4.128536 3.849187 37 H 4.527168 4.637220 4.296696 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803308 7.103977 4.406798 5.371741 43 H 7.581782 8.340964 2.220628 8.923815 9.593777 44 H 5.799102 4.891735 7.954057 6.368648 5.532802 45 H 9.238802 9.539176 2.745818 10.610350 10.881956 46 H 7.395897 6.665397 2.671192 8.646774 8.018319 47 H 11.250408 11.179497 4.655670 12.619089 12.558314 48 H 9.814895 8.872313 4.630204 11.040477 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826024 2.538496 9.812603 0.000000 25 C 2.091106 7.662510 5.632855 7.949324 0.000000 26 C 8.828427 3.025231 11.105838 1.403814 9.022530 27 C 8.041629 3.778206 9.785992 1.403238 7.817428 28 C 9.876135 4.409236 12.213816 2.425990 9.857290 29 C 9.176700 4.960038 11.021599 2.426899 8.762384 30 C 10.039355 5.218966 12.181365 2.803782 9.743170 31 C 11.268963 6.623842 13.453294 4.232318 10.823946 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197898 3.824625 6.131946 4.666685 3.871360 34 H 2.646679 4.615634 5.107841 6.067956 4.137770 35 H 6.411161 4.871916 5.726658 4.901799 6.528287 36 H 6.153644 5.781691 4.315391 6.398604 6.582582 37 H 7.009775 4.634396 5.932515 5.354964 7.593358 38 H 3.677002 5.670888 5.123914 5.636895 3.138651 39 H 4.687381 7.285904 3.372849 7.435452 4.275810 40 H 5.059319 8.515703 2.162761 9.990766 6.337130 41 H 5.779081 9.440016 2.145572 9.850987 5.538658 42 H 1.081144 6.945253 5.176470 8.215630 3.150730 43 H 7.614838 1.080596 9.826472 2.948715 8.470999 44 H 3.136871 8.480014 6.223238 8.510772 1.081498 45 H 8.942352 2.727343 11.341553 2.165877 9.362284 46 H 7.479956 4.044898 8.891468 2.147419 7.156053 47 H 10.703476 5.067722 13.198254 3.408812 10.743193 48 H 9.535079 5.902241 11.182568 3.410022 8.901906 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707899 5.028351 6.822356 6.262852 7.067352 34 H 7.066006 6.564324 8.294469 7.870215 8.655793 35 H 6.256893 4.668137 7.194354 5.858250 7.028489 36 H 7.707905 6.349589 8.765012 7.592245 8.719501 37 H 6.543165 5.512426 7.634144 6.767530 7.736754 38 H 6.934126 5.335497 7.797965 6.411001 7.574419 39 H 8.812258 7.056634 9.703350 8.133877 9.406231 40 H 11.149391 10.264009 12.389975 11.596265 12.600463 41 H 11.223367 9.518532 12.161471 10.600364 11.882892 42 H 9.150936 8.588443 10.278333 9.779172 10.570132 43 H 2.916671 4.325234 4.253689 5.325342 5.300321 44 H 9.581270 8.231435 10.303972 9.056152 10.066741 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387513 3.251304 0.000000 34 H 10.019300 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267542 4.749930 0.000000 36 H 9.998148 2.496626 4.717015 4.526610 1.776005 37 H 9.044160 2.473664 4.855105 4.877537 1.774104 38 H 8.744755 4.034321 2.601601 3.461029 3.493569 39 H 10.556965 4.320251 4.530259 4.581015 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436852 41 H 13.029533 5.807207 6.601972 6.115736 5.556071 42 H 11.845501 4.914975 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666858 5.398417 5.927474 44 H 11.051114 6.969050 4.766480 5.190001 7.122777 45 H 4.580784 6.844820 5.863120 7.048850 6.739120 46 H 4.596370 5.574223 4.595059 6.094949 3.779683 47 H 2.676302 8.956377 7.684075 9.112668 8.223837 48 H 2.676193 8.049179 6.786310 8.418515 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703171 43 H 6.815523 5.592641 6.667328 8.347180 9.355422 44 H 7.266688 8.339095 3.662641 4.659943 7.155294 45 H 8.033953 6.786158 7.429863 9.305701 11.177195 46 H 5.498479 4.863174 4.476379 6.057124 9.519925 47 H 9.759729 8.564841 8.809377 10.753038 13.285380 48 H 7.824529 7.156725 6.530096 8.121815 11.946788 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485543 7.610396 0.000000 44 H 5.806055 4.167960 9.290773 0.000000 45 H 11.653417 9.142824 2.248906 10.002637 0.000000 46 H 8.511195 8.086886 4.799165 7.547013 4.298550 47 H 13.206592 11.058692 4.699852 11.195278 2.451375 48 H 10.553512 10.223859 6.348142 9.081382 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793975115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3124 1344. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3218 575. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000509 -0.000003085 -0.000002299 2 9 0.000000307 -0.000002300 -0.000000780 3 9 -0.000000122 0.000001465 -0.000000238 4 8 -0.000000181 0.000001455 0.000000575 5 7 -0.000000022 -0.000001145 0.000003142 6 7 -0.000000136 -0.000000236 -0.000001494 7 7 -0.000000049 0.000000450 0.000003490 8 7 0.000000132 -0.000001281 0.000005223 9 7 -0.000000361 0.000002366 0.000000051 10 6 0.000000055 0.000000024 0.000000090 11 6 0.000000189 -0.000000359 -0.000001642 12 6 0.000000171 -0.000001465 0.000001299 13 6 -0.000000005 0.000000473 0.000000018 14 6 -0.000000025 0.000001118 -0.000002848 15 6 0.000000021 -0.000001142 -0.000001524 16 6 0.000000011 -0.000000782 -0.000000371 17 6 -0.000000288 0.000002008 0.000000243 18 6 0.000000337 -0.000001236 -0.000001246 19 6 0.000000075 -0.000000436 -0.000000564 20 6 -0.000000329 0.000002359 0.000000272 21 6 -0.000000092 -0.000001601 0.000003792 22 6 0.000000321 -0.000002883 -0.000001733 23 6 -0.000000122 0.000001135 -0.000000164 24 6 0.000000133 -0.000000450 -0.000001190 25 6 -0.000000402 0.000000363 0.000005274 26 6 0.000000292 -0.000001384 -0.000001208 27 6 -0.000000087 0.000001246 -0.000000843 28 6 0.000000100 -0.000000668 -0.000000964 29 6 -0.000000207 0.000001968 -0.000000419 30 6 -0.000000197 0.000000997 -0.000000504 31 6 -0.000000017 0.000001830 -0.000000313 32 1 0.000000227 -0.000001334 -0.000002156 33 1 0.000000133 -0.000001477 0.000001428 34 1 0.000000247 -0.000002490 0.000000872 35 1 -0.000000165 0.000002071 -0.000002446 36 1 -0.000000097 0.000001585 -0.000002929 37 1 0.000000048 0.000000733 -0.000004109 38 1 -0.000000264 0.000001575 0.000001823 39 1 -0.000000341 0.000002960 0.000000629 40 1 0.000000203 -0.000001411 -0.000000862 41 1 -0.000000426 0.000003600 0.000000515 42 1 0.000000277 -0.000003030 0.000003395 43 1 0.000000526 -0.000003829 -0.000002017 44 1 -0.000000320 0.000001153 0.000006085 45 1 0.000000356 -0.000002714 -0.000001561 46 1 -0.000000237 0.000001937 -0.000000646 47 1 0.000000199 -0.000001400 -0.000001048 48 1 -0.000000380 0.000003269 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001646 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 0.000000050 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= -5.00D-12 DEPred=-1.95D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.16646417D-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: 0.11651 0.88349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 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A18 1.92023 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 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1.92703 A55 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 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0.00000 -0.00000 0.00000 1.06204 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92645 0.00000 0.00001 -0.00000 0.00001 1.92646 D64 -1.24650 0.00000 0.00001 -0.00000 0.00001 -1.24649 D65 -2.17326 0.00000 0.00001 -0.00000 0.00001 -2.17325 D66 0.93698 0.00000 0.00001 -0.00000 0.00001 0.93699 D67 -0.11122 0.00000 0.00001 -0.00000 0.00001 -0.11122 D68 2.99902 0.00000 0.00001 -0.00000 0.00001 2.99902 D69 -0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00128 D70 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 0.00000 -0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 -0.00000 0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 -0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12381 0.00000 0.00003 0.00000 0.00003 -3.12378 D90 0.01806 0.00000 0.00003 0.00000 0.00003 0.01809 D91 0.01638 0.00000 0.00003 0.00000 0.00003 0.01641 D92 -3.12493 0.00000 0.00003 0.00000 0.00003 -3.12490 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.008597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712718 2.562057 2 9 0 -3.569345 -1.145713 1.730539 3 9 0 -7.009918 -1.112722 -1.440171 4 8 0 -0.873816 0.292690 -1.257331 5 7 0 -2.132557 2.040587 0.733024 6 7 0 1.550753 -1.017044 0.228922 7 7 0 -1.825368 2.744013 -0.379304 8 7 0 -3.487088 3.761022 0.754721 9 7 0 8.663326 0.924546 -1.671492 10 6 0 -1.561681 -0.208905 -0.138295 11 6 0 -0.886404 -1.561305 0.255637 12 6 0 -1.439520 0.801500 1.027113 13 6 0 -3.038333 -0.457156 -0.476493 14 6 0 -0.805045 -2.512138 -0.941749 15 6 0 0.478817 -1.382251 0.865500 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519362 -0.240503 -1.770140 18 6 0 2.652607 -0.967575 1.054376 19 6 0 -5.304028 -1.136679 0.169135 20 6 0 -4.850818 -0.454923 -2.114219 21 6 0 -3.124128 2.658673 1.393072 22 6 0 2.404561 -1.314500 2.360302 23 6 0 -5.722121 -0.899996 -1.132120 24 6 0 3.949585 -0.565401 0.490620 25 6 0 -2.667978 3.763306 -0.322864 26 6 0 5.112981 -0.515812 1.274676 27 6 0 4.036580 -0.219750 -0.866596 28 6 0 6.325375 -0.133899 0.724832 29 6 0 5.244013 0.163762 -1.428395 30 6 0 6.398414 0.209058 -0.633945 31 6 0 7.646700 0.603391 -1.205783 32 1 0 -1.526325 -2.011769 1.020296 33 1 0 -0.381744 1.026958 1.184770 34 1 0 -1.860921 0.400212 1.948567 35 1 0 -0.152376 -2.098503 -1.711916 36 1 0 -1.796671 -2.676627 -1.370943 37 1 0 -0.403205 -3.478139 -0.625114 38 1 0 -1.073603 1.247772 -1.313410 39 1 0 -2.815780 0.099180 -2.521704 40 1 0 -5.988854 -1.485964 0.932590 41 1 0 -5.210552 -0.283228 -3.122440 42 1 0 -3.537373 2.281084 2.318020 43 1 0 3.087669 -1.359727 3.196367 44 1 0 -2.682484 4.530209 -1.085287 45 1 0 5.078451 -0.778218 2.326755 46 1 0 3.139414 -0.256308 -1.473940 47 1 0 7.217702 -0.099690 1.340632 48 1 0 5.299207 0.428925 -2.478907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074698 3.634819 6.201192 2.932761 0.000000 6 N 2.562362 5.337304 8.722391 3.130956 4.813522 7 N 5.929265 4.756349 6.548236 2.772250 1.351460 8 N 7.155210 5.003502 6.401660 4.786112 2.189777 9 N 9.352502 12.864604 15.806788 9.567018 11.116579 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671447 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958097 3.845186 6.111469 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139852 5.872825 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141733 5.201620 6.621358 25 C 7.071418 5.396980 6.623931 4.017141 2.090296 26 C 4.702048 8.717074 12.437498 6.550303 7.702362 27 C 4.977345 8.090279 11.097364 4.952499 6.762111 28 C 6.077176 9.997035 13.545308 7.479258 8.732987 29 C 6.294781 9.453512 12.320242 6.121578 7.912521 30 C 6.766916 10.333558 13.497424 7.299379 8.831793 31 C 8.191442 11.725231 14.758605 8.526335 10.072655 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269223 3.896045 7.443201 2.597141 2.072888 34 H 3.415772 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943074 6.933360 2.538686 5.199126 36 H 4.784627 3.886549 5.443210 3.111497 5.176061 37 H 3.822167 4.584077 7.064571 3.852314 5.940668 38 H 5.207311 4.606857 6.389666 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865798 3.476938 6.140072 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185408 6.699325 44 H 8.004500 6.397772 7.120062 4.610580 3.131596 45 H 4.432605 8.676111 12.666107 7.030078 7.904699 46 H 4.910274 7.487802 10.185456 4.056393 6.159553 47 H 6.775011 10.844657 14.532181 8.507411 9.611312 48 H 7.118726 9.942340 12.448702 6.294204 8.255002 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963205 2.254247 0.000000 9 N 7.613806 10.723475 12.710809 0.000000 10 C 3.236539 2.974447 4.501664 10.401258 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589700 2.429041 3.609086 10.457777 1.547261 13 C 4.676623 3.424647 4.417045 11.843393 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317971 4.703921 12.941582 2.577641 17 C 5.505028 3.702888 4.731613 12.238666 2.548810 18 C 1.377645 5.990291 7.755339 6.865801 4.445028 19 C 6.856085 5.240384 5.256582 14.238102 3.867873 20 C 6.840059 4.732491 5.278708 13.591579 3.844895 21 C 6.059757 2.198949 1.324540 12.302147 3.606844 22 C 2.315221 6.470646 7.940424 7.774370 4.816265 23 C 7.400056 5.387969 5.502783 14.510719 4.332961 24 C 2.454967 6.712605 8.607659 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759073 4.127519 26 C 3.746239 7.842372 9.618880 4.833165 6.829480 27 C 2.831108 6.586636 8.664917 4.833638 5.645446 28 C 4.880870 8.714133 10.557260 3.511223 7.934499 29 C 4.216773 7.598318 9.692183 3.511351 6.936910 30 C 5.074218 8.609380 10.595659 2.591960 7.986456 31 C 6.468753 9.746046 11.737779 1.163423 9.305571 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970881 2.734713 4.159713 9.485884 2.161044 34 H 4.074961 3.303581 3.919787 11.141792 2.194438 35 H 2.799474 5.293837 7.179041 9.319714 2.834255 36 H 4.064361 5.510672 6.987079 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133140 3.502421 38 H 3.794130 1.917405 4.051975 9.748871 1.934172 39 H 5.280011 3.544846 4.959304 11.540103 2.710778 40 H 7.586877 6.078518 5.815611 15.075748 4.730490 41 H 7.581910 5.305512 5.861626 14.001731 4.714329 42 H 6.413346 3.228129 2.153288 12.907883 4.017075 43 H 3.359356 7.332396 8.683959 7.746090 5.836165 44 H 7.100666 2.103225 2.150503 11.919390 4.961067 45 H 4.111276 8.209237 9.820613 5.633535 7.105768 46 H 2.449960 5.903322 8.063274 5.652172 4.887380 47 H 5.847371 9.634415 11.394776 3.494536 8.903748 48 H 4.845005 7.779944 9.937715 3.494976 7.277161 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829796 20 C 4.749408 4.804531 2.442796 4.687760 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688189 8.337503 6.627284 4.732190 27 C 5.224456 5.883600 7.089636 5.357427 4.124226 28 C 7.366640 7.826873 9.445989 7.699118 5.980001 29 C 6.587400 7.148835 8.359959 6.632373 5.509919 30 C 7.549444 8.033885 9.461545 7.706457 6.310486 31 C 8.923874 9.358657 10.762275 9.011561 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191543 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147712 5.092924 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626689 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831436 8.593222 6.950189 4.863821 46 H 4.571833 5.323613 6.260974 4.575014 3.717459 47 H 8.306026 8.709646 10.421900 8.682952 6.876284 48 H 7.049860 7.605355 8.620289 6.947993 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828986 4.544743 4.997703 22 C 6.662969 7.301156 1.373800 8.015933 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178480 25 C 4.912885 4.341653 7.251665 5.585757 5.076140 26 C 9.126868 9.157731 2.511187 10.493892 10.524524 27 C 8.144117 7.609801 2.482893 9.442481 8.977623 28 C 10.326907 10.156530 3.780587 11.685777 11.535622 29 C 9.465716 8.779349 3.762906 10.747299 10.136999 30 C 10.484852 9.992764 4.273870 11.806909 11.365619 31 C 11.831722 11.212118 5.702387 13.139239 12.575104 32 H 2.737901 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633517 5.471903 5.749080 34 H 2.893320 4.121859 4.800245 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103973 4.406800 5.371742 43 H 7.581782 8.340966 2.220628 8.923814 9.593778 44 H 5.799102 4.891736 7.954055 6.368649 5.532803 45 H 9.238811 9.539186 2.745819 10.610357 10.881964 46 H 7.395880 6.665379 2.671192 8.646760 8.018305 47 H 11.250412 11.179503 4.655670 12.619092 12.558319 48 H 9.814879 8.872296 4.630204 11.040463 10.194959 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078414 8.855043 0.000000 24 C 7.826013 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632856 7.949314 0.000000 26 C 8.828439 3.025232 11.105841 1.403814 9.022544 27 C 8.041589 3.778205 9.785983 1.403238 7.817382 28 C 9.876138 4.409237 12.213818 2.425990 9.857295 29 C 9.176658 4.960038 11.021590 2.426899 8.762336 30 C 10.039333 5.218966 12.181361 2.803782 9.743147 31 C 11.268938 6.623843 13.453289 4.232318 10.823918 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197899 3.824630 6.131946 4.666675 3.871360 34 H 2.646680 4.615636 5.107841 6.067948 4.137770 35 H 6.411161 4.871914 5.726660 4.901801 6.528286 36 H 6.153645 5.781689 4.315392 6.398606 6.582582 37 H 7.009776 4.634392 5.932516 5.354968 7.593357 38 H 3.677002 5.670892 5.123914 5.636891 3.138650 39 H 4.687383 7.285907 3.372849 7.435451 4.275811 40 H 5.059320 8.515702 2.162760 9.990763 6.337130 41 H 5.779083 9.440017 2.145572 9.850987 5.538660 42 H 1.081144 6.945257 5.176472 8.215620 3.150730 43 H 7.614843 1.080596 9.826472 2.948716 8.471005 44 H 3.136871 8.480019 6.223239 8.510761 1.081498 45 H 8.942387 2.727345 11.341560 2.165877 9.362322 46 H 7.479895 4.044897 8.891455 2.147419 7.155981 47 H 10.703493 5.067724 13.198258 3.408812 10.743213 48 H 9.535017 5.902241 11.182555 3.410022 8.901834 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707908 5.028316 6.822358 6.262817 7.067335 34 H 7.066013 6.564298 8.294471 7.870189 8.655780 35 H 6.256887 4.668151 7.194350 5.858263 7.028493 36 H 7.707900 6.349600 8.765009 7.592256 8.719505 37 H 6.543156 5.512449 7.634140 6.767553 7.736764 38 H 6.934136 5.335469 7.797969 6.410973 7.574407 39 H 8.812263 7.056623 9.703352 8.133865 9.406226 40 H 11.149393 10.264000 12.389976 11.596256 12.600458 41 H 11.223371 9.518524 12.161473 10.600355 11.882889 42 H 9.150946 8.588405 10.278336 9.779132 10.570111 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581285 8.231388 10.303978 9.056100 10.066716 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387494 3.251305 0.000000 34 H 10.019285 2.606011 1.778809 0.000000 35 H 8.269341 3.059450 4.267541 4.749930 0.000000 36 H 9.998153 2.496627 4.717015 4.526611 1.776005 37 H 9.044171 2.473664 4.855104 4.877538 1.774104 38 H 8.744741 4.034321 2.601602 3.461029 3.493568 39 H 10.556959 4.320250 4.530260 4.581015 3.546729 40 H 13.959455 4.494255 6.149639 4.650774 6.436854 41 H 13.029528 5.807206 6.601972 6.115736 5.556073 42 H 11.845477 4.914976 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666863 5.398420 5.927472 44 H 11.051084 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863149 7.048872 6.739107 46 H 4.596370 5.574224 4.595003 6.094909 3.779709 47 H 2.676302 8.956377 7.684088 9.112677 8.223829 48 H 2.676193 8.049180 6.786263 8.418478 6.057716 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411311 0.000000 40 H 4.929335 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357642 4.703172 43 H 6.815521 5.592637 6.667333 8.347183 9.355421 44 H 7.266687 8.339095 3.662640 4.659944 7.155295 45 H 8.033942 6.786136 7.429886 9.305711 11.177202 46 H 5.498499 4.863213 4.476331 6.057105 9.519912 47 H 9.759722 8.564829 8.809389 10.753044 13.285383 48 H 7.824546 7.156758 6.530053 8.121796 11.946775 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485545 7.610400 0.000000 44 H 5.806057 4.167960 9.290779 0.000000 45 H 11.653425 9.142857 2.248908 10.002677 0.000000 46 H 8.511181 8.086829 4.799164 7.546939 4.298550 47 H 13.206597 11.058708 4.699854 11.195300 2.451375 48 H 10.553498 10.223802 6.348142 9.081304 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797020252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2454 950. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000431 -0.000003146 -0.000002112 2 9 0.000000297 -0.000002304 -0.000000773 3 9 -0.000000156 0.000001459 -0.000000248 4 8 -0.000000189 0.000001474 0.000000593 5 7 -0.000000029 -0.000001003 0.000002999 6 7 0.000000071 -0.000000245 -0.000001354 7 7 -0.000000129 0.000000380 0.000003689 8 7 -0.000000022 -0.000001165 0.000005294 9 7 -0.000000306 0.000002377 0.000000027 10 6 -0.000000006 0.000000063 0.000000092 11 6 0.000000093 -0.000000372 -0.000001685 12 6 0.000000125 -0.000001377 0.000001310 13 6 -0.000000047 0.000000444 -0.000000021 14 6 -0.000000027 0.000001104 -0.000002863 15 6 0.000000173 -0.000001079 -0.000001650 16 6 0.000000083 -0.000000758 -0.000000438 17 6 -0.000000242 0.000002007 0.000000325 18 6 0.000000186 -0.000001206 -0.000001465 19 6 0.000000075 -0.000000451 -0.000000526 20 6 -0.000000292 0.000002374 0.000000253 21 6 0.000000054 -0.000001833 0.000003831 22 6 0.000000400 -0.000002838 -0.000001829 23 6 -0.000000126 0.000001132 -0.000000169 24 6 0.000000107 -0.000000461 -0.000001149 25 6 -0.000000217 0.000000279 0.000005119 26 6 0.000000181 -0.000001383 -0.000001251 27 6 -0.000000115 0.000001201 -0.000000728 28 6 0.000000097 -0.000000665 -0.000000902 29 6 -0.000000260 0.000001935 -0.000000448 30 6 -0.000000142 0.000001010 -0.000000536 31 6 -0.000000085 0.000001814 -0.000000286 32 1 0.000000230 -0.000001343 -0.000002138 33 1 0.000000131 -0.000001495 0.000001433 34 1 0.000000261 -0.000002497 0.000000870 35 1 -0.000000162 0.000002075 -0.000002441 36 1 -0.000000087 0.000001589 -0.000002921 37 1 0.000000052 0.000000729 -0.000004106 38 1 -0.000000246 0.000001558 0.000001807 39 1 -0.000000361 0.000002963 0.000000638 40 1 0.000000196 -0.000001419 -0.000000858 41 1 -0.000000437 0.000003603 0.000000511 42 1 0.000000252 -0.000003013 0.000003402 43 1 0.000000515 -0.000003832 -0.000001998 44 1 -0.000000341 0.000001198 0.000006074 45 1 0.000000366 -0.000002672 -0.000001568 46 1 -0.000000196 0.000001914 -0.000000648 47 1 0.000000208 -0.000001369 -0.000001038 48 1 -0.000000364 0.000003243 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000014 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=-2.01D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.64317505D-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: 0.79995 0.20005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 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0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 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=-8.919736D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712724 2.562054 2 9 0 -3.569344 -1.145711 1.730540 3 9 0 -7.009920 -1.112718 -1.440167 4 8 0 -0.873816 0.292688 -1.257334 5 7 0 -2.132554 2.040586 0.733024 6 7 0 1.550752 -1.017045 0.228921 7 7 0 -1.825367 2.744011 -0.379305 8 7 0 -3.487084 3.761022 0.754723 9 7 0 8.663325 0.924552 -1.671488 10 6 0 -1.561681 -0.208906 -0.138297 11 6 0 -0.886404 -1.561307 0.255635 12 6 0 -1.439518 0.801499 1.027111 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805046 -2.512139 -0.941752 15 6 0 0.478817 -1.382254 0.865498 16 6 0 -3.969024 -0.908905 0.460814 17 6 0 -3.519363 -0.240503 -1.770140 18 6 0 2.652606 -0.967577 1.054375 19 6 0 -5.304028 -1.136676 0.169138 20 6 0 -4.850820 -0.454922 -2.114217 21 6 0 -3.124123 2.658673 1.393074 22 6 0 2.404560 -1.314505 2.360300 23 6 0 -5.722122 -0.899993 -1.132117 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667976 3.763305 -0.322864 26 6 0 5.112978 -0.515804 1.274679 27 6 0 4.036581 -0.219756 -0.866598 28 6 0 6.325373 -0.133890 0.724836 29 6 0 5.244014 0.163757 -1.428396 30 6 0 6.398413 0.209060 -0.633943 31 6 0 7.646700 0.603395 -1.205780 32 1 0 -1.526326 -2.011771 1.020293 33 1 0 -0.381741 1.026956 1.184767 34 1 0 -1.860918 0.400210 1.948566 35 1 0 -0.152377 -2.098504 -1.711918 36 1 0 -1.796672 -2.676627 -1.370946 37 1 0 -0.403207 -3.478140 -0.625118 38 1 0 -1.073604 1.247770 -1.313412 39 1 0 -2.815782 0.099179 -2.521704 40 1 0 -5.988854 -1.485960 0.932593 41 1 0 -5.210555 -0.283227 -3.122438 42 1 0 -3.537367 2.281085 2.318022 43 1 0 3.087668 -1.359734 3.196365 44 1 0 -2.682484 4.530208 -1.085287 45 1 0 5.078446 -0.778206 2.326759 46 1 0 3.139417 -0.256320 -1.473943 47 1 0 7.217698 -0.099676 1.340637 48 1 0 5.299209 0.428916 -2.478908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074699 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813520 7 N 5.929268 4.756348 6.548234 2.772250 1.351461 8 N 7.155211 5.003500 6.401660 4.786113 2.189776 9 N 9.352503 12.864602 15.806789 9.567019 11.116574 10 C 3.860812 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671448 2.970286 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958097 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139854 5.872825 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141733 5.201620 6.621355 25 C 7.071420 5.396978 6.623930 4.017142 2.090296 26 C 4.702048 8.717070 12.437498 6.550302 7.702354 27 C 4.977345 8.090279 11.097366 4.952502 6.762112 28 C 6.077176 9.997032 13.545308 7.479257 8.732980 29 C 6.294781 9.453511 12.320245 6.121580 7.912521 30 C 6.766916 10.333556 13.497425 7.299379 8.831788 31 C 8.191442 11.725229 14.758607 8.526335 10.072650 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269225 3.896045 7.443201 2.597141 2.072888 34 H 3.415772 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943076 6.933363 2.538685 5.199126 36 H 4.784626 3.886552 5.443211 3.111495 5.176061 37 H 3.822166 4.584078 7.064572 3.852313 5.940668 38 H 5.207313 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865797 3.476937 6.140074 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185410 6.699325 44 H 8.004502 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676106 12.666105 7.030075 7.904689 46 H 4.910274 7.487803 10.185459 4.056398 6.159558 47 H 6.775011 10.844653 14.532179 8.507409 9.611302 48 H 7.118726 9.942341 12.448706 6.294207 8.255004 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613807 10.723472 12.710803 0.000000 10 C 3.236538 2.974447 4.501665 10.401257 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589697 2.429041 3.609086 10.457773 1.547261 13 C 4.676622 3.424646 4.417045 11.843393 1.535092 14 C 3.025817 5.383727 7.030213 10.099179 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525704 4.317970 4.703920 12.941581 2.577641 17 C 5.505028 3.702887 4.731615 12.238668 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856085 5.240383 5.256581 14.238102 3.867873 20 C 6.840059 4.732489 5.278709 13.591581 3.844895 21 C 6.059754 2.198949 1.324540 12.302141 3.606845 22 C 2.315221 6.470647 7.940423 7.774370 4.816265 23 C 7.400056 5.387968 5.502783 14.510720 4.332961 24 C 2.454967 6.712604 8.607655 5.395741 5.558477 25 C 6.399523 1.323683 1.353564 11.759069 4.127519 26 C 3.746239 7.842366 9.618870 4.833166 6.829477 27 C 2.831108 6.586638 8.664918 4.833638 5.645447 28 C 4.880870 8.714127 10.557250 3.511224 7.934497 29 C 4.216773 7.598320 9.692183 3.511352 6.936910 30 C 5.074218 8.609378 10.595654 2.591960 7.986455 31 C 6.468753 9.746043 11.737773 1.163423 9.305570 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970877 2.734713 4.159713 9.485879 2.161044 34 H 4.074958 3.303581 3.919787 11.141787 2.194438 35 H 2.799475 5.293837 7.179041 9.319716 2.834256 36 H 4.064362 5.510671 6.987079 11.066633 2.768446 37 H 3.256429 6.387342 7.988725 10.133143 3.502421 38 H 3.794130 1.917405 4.051975 9.748870 1.934172 39 H 5.280011 3.544847 4.959306 11.540104 2.710778 40 H 7.586877 6.078516 5.815609 15.075748 4.730490 41 H 7.581911 5.305511 5.861627 14.001733 4.714329 42 H 6.413342 3.228129 2.153288 12.907876 4.017075 43 H 3.359356 7.332399 8.683958 7.746090 5.836166 44 H 7.100665 2.103225 2.150503 11.919387 4.961067 45 H 4.111276 8.209229 9.820601 5.633536 7.105765 46 H 2.449960 5.903329 8.063281 5.652172 4.887383 47 H 5.847372 9.634407 11.394764 3.494536 8.903745 48 H 4.845005 7.779948 9.937719 3.494976 7.277163 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586044 6.197382 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532586 24 C 4.943059 5.585576 7.055354 5.333666 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688182 8.337501 6.627287 4.732190 27 C 5.224457 5.883600 7.089637 5.357427 4.124227 28 C 7.366641 7.826867 9.445988 7.699121 5.980001 29 C 6.587400 7.148834 8.359961 6.632374 5.509919 30 C 7.549445 8.033881 9.461545 7.706459 6.310486 31 C 8.923874 9.358653 10.762275 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944149 6.408330 5.626687 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831428 8.593219 6.950192 4.863821 46 H 4.571834 5.323616 6.260978 4.575012 3.717460 47 H 8.306026 8.709638 10.421897 8.682955 6.876285 48 H 7.049860 7.605355 8.620291 6.947992 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828983 4.544742 4.997704 22 C 6.662968 7.301156 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341653 7.251664 5.585755 5.076140 26 C 9.126865 9.157731 2.511187 10.493890 10.524524 27 C 8.144118 7.609803 2.482893 9.442482 8.977625 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465717 8.779351 3.762906 10.747300 10.137001 30 C 10.484851 9.992764 4.273870 11.806909 11.365621 31 C 11.831721 11.212120 5.702388 13.139239 12.575106 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633514 5.471903 5.749080 34 H 2.893321 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406800 5.371745 43 H 7.581781 8.340966 2.220628 8.923813 9.593778 44 H 5.799100 4.891736 7.954054 6.368646 5.532802 45 H 9.238807 9.539184 2.745819 10.610354 10.881963 46 H 7.395883 6.665383 2.671192 8.646763 8.018309 47 H 11.250409 11.179501 4.655670 12.619089 12.558318 48 H 9.814881 8.872299 4.630204 11.040466 10.194963 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826009 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632855 7.949312 0.000000 26 C 8.828429 3.025231 11.105839 1.403814 9.022537 27 C 8.041589 3.778206 9.785985 1.403238 7.817385 28 C 9.876129 4.409236 12.213817 2.425990 9.857288 29 C 9.176657 4.960038 11.021592 2.426899 8.762337 30 C 10.039328 5.218966 12.181361 2.803782 9.743144 31 C 11.268932 6.623843 13.453290 4.232318 10.823914 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666671 3.871360 34 H 2.646680 4.615634 5.107841 6.067944 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528287 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634393 5.932516 5.354971 7.593357 38 H 3.677002 5.670894 5.123913 5.636891 3.138651 39 H 4.687385 7.285907 3.372849 7.435452 4.275812 40 H 5.059319 8.515700 2.162760 9.990762 6.337128 41 H 5.779085 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945254 5.176474 8.215614 3.150730 43 H 7.614842 1.080596 9.826471 2.948716 8.471007 44 H 3.136871 8.480021 6.223237 8.510760 1.081498 45 H 8.942374 2.727345 11.341558 2.165877 9.362312 46 H 7.479900 4.044897 8.891458 2.147419 7.155989 47 H 10.703481 5.067723 13.198257 3.408812 10.743203 48 H 9.535019 5.902241 11.182558 3.410022 8.901838 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707901 5.028315 6.822351 6.262815 7.067330 34 H 7.066005 6.564296 8.294463 7.870186 8.655775 35 H 6.256889 4.668150 7.194353 5.858263 7.028495 36 H 7.707902 6.349600 8.765011 7.592256 8.719506 37 H 6.543161 5.512449 7.634145 6.767553 7.736767 38 H 6.934133 5.335472 7.797967 6.410975 7.574406 39 H 8.812262 7.056626 9.703352 8.133868 9.406227 40 H 11.149391 10.264001 12.389973 11.596257 12.600458 41 H 11.223371 9.518527 12.161473 10.600358 11.882891 42 H 9.150936 8.588404 10.278325 9.779130 10.570105 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581279 8.231391 10.303971 9.056103 10.066713 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387489 3.251306 0.000000 34 H 10.019280 2.606011 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526611 1.776005 37 H 9.044175 2.473664 4.855104 4.877537 1.774104 38 H 8.744741 4.034321 2.601602 3.461029 3.493568 39 H 10.556960 4.320249 4.530260 4.581015 3.546730 40 H 13.959455 4.494255 6.149639 4.650774 6.436856 41 H 13.029531 5.807204 6.601972 6.115737 5.556074 42 H 11.845470 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666864 5.398418 5.927472 44 H 11.051082 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863139 7.048863 6.739110 46 H 4.596371 5.574224 4.595006 6.094911 3.779706 47 H 2.676302 8.956377 7.684079 9.112668 8.223832 48 H 2.676193 8.049180 6.786262 8.418478 6.057716 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187051 4.508346 5.357645 4.703173 43 H 6.815521 5.592637 6.667335 8.347184 9.355419 44 H 7.266686 8.339095 3.662640 4.659945 7.155292 45 H 8.033945 6.786144 7.429882 9.305710 11.177198 46 H 5.498497 4.863210 4.476337 6.057109 9.519914 47 H 9.759725 8.564836 8.809386 10.753044 13.285380 48 H 7.824546 7.156758 6.530057 8.121800 11.946777 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653424 9.142842 2.248908 10.002667 0.000000 46 H 8.511186 8.086832 4.799165 7.546948 4.298550 47 H 13.206597 11.058695 4.699853 11.195291 2.451375 48 H 10.553503 10.223803 6.348142 9.081311 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797616331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000368 -0.000003194 -0.000001934 2 9 0.000000287 -0.000002305 -0.000000780 3 9 -0.000000181 0.000001452 -0.000000259 4 8 -0.000000189 0.000001497 0.000000620 5 7 -0.000000020 -0.000000963 0.000002912 6 7 0.000000258 -0.000000245 -0.000001228 7 7 -0.000000180 0.000000357 0.000003806 8 7 -0.000000126 -0.000001092 0.000005306 9 7 -0.000000328 0.000002373 0.000000032 10 6 -0.000000050 0.000000108 0.000000063 11 6 0.000000039 -0.000000396 -0.000001716 12 6 0.000000106 -0.000001327 0.000001306 13 6 -0.000000068 0.000000419 -0.000000007 14 6 -0.000000037 0.000001099 -0.000002866 15 6 0.000000310 -0.000001007 -0.000001751 16 6 0.000000142 -0.000000742 -0.000000473 17 6 -0.000000227 0.000002010 0.000000355 18 6 0.000000092 -0.000001193 -0.000001665 19 6 0.000000067 -0.000000461 -0.000000507 20 6 -0.000000259 0.000002386 0.000000240 21 6 0.000000138 -0.000001927 0.000003833 22 6 0.000000451 -0.000002782 -0.000001949 23 6 -0.000000127 0.000001127 -0.000000169 24 6 0.000000085 -0.000000476 -0.000001117 25 6 -0.000000107 0.000000229 0.000005057 26 6 0.000000006 -0.000001423 -0.000001316 27 6 -0.000000178 0.000001168 -0.000000537 28 6 0.000000085 -0.000000752 -0.000000661 29 6 -0.000000488 0.000001946 -0.000000584 30 6 -0.000000231 0.000000980 -0.000000500 31 6 0.000000227 0.000001905 -0.000000423 32 1 0.000000220 -0.000001352 -0.000002125 33 1 0.000000132 -0.000001505 0.000001439 34 1 0.000000263 -0.000002507 0.000000882 35 1 -0.000000158 0.000002077 -0.000002440 36 1 -0.000000081 0.000001588 -0.000002916 37 1 0.000000057 0.000000724 -0.000004103 38 1 -0.000000230 0.000001537 0.000001801 39 1 -0.000000380 0.000002962 0.000000648 40 1 0.000000189 -0.000001424 -0.000000853 41 1 -0.000000439 0.000003602 0.000000513 42 1 0.000000233 -0.000003021 0.000003421 43 1 0.000000499 -0.000003836 -0.000001984 44 1 -0.000000351 0.000001222 0.000006068 45 1 0.000000397 -0.000002679 -0.000001600 46 1 -0.000000151 0.000001941 -0.000000641 47 1 0.000000265 -0.000001376 -0.000001045 48 1 -0.000000331 0.000003274 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000049 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 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.34364693D-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: 0.30964 0.69036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 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-0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-2.338347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712716 2.562057 2 9 0 -3.569346 -1.145714 1.730538 3 9 0 -7.009917 -1.112723 -1.440172 4 8 0 -0.873816 0.292691 -1.257331 5 7 0 -2.132558 2.040587 0.733026 6 7 0 1.550753 -1.017044 0.228922 7 7 0 -1.825370 2.744013 -0.379302 8 7 0 -3.487091 3.761020 0.754723 9 7 0 8.663328 0.924542 -1.671493 10 6 0 -1.561681 -0.208904 -0.138295 11 6 0 -0.886403 -1.561304 0.255637 12 6 0 -1.439521 0.801500 1.027114 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805045 -2.512137 -0.941750 15 6 0 0.478817 -1.382250 0.865500 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519362 -0.240503 -1.770141 18 6 0 2.652607 -0.967574 1.054376 19 6 0 -5.304028 -1.136680 0.169135 20 6 0 -4.850818 -0.454922 -2.114220 21 6 0 -3.124130 2.658672 1.393074 22 6 0 2.404561 -1.314498 2.360302 23 6 0 -5.722121 -0.899997 -1.132121 24 6 0 3.949586 -0.565400 0.490619 25 6 0 -2.667980 3.763306 -0.322862 26 6 0 5.112981 -0.515809 1.274677 27 6 0 4.036581 -0.219753 -0.866597 28 6 0 6.325375 -0.133897 0.724833 29 6 0 5.244015 0.163757 -1.428396 30 6 0 6.398415 0.209056 -0.633945 31 6 0 7.646702 0.603388 -1.205784 32 1 0 -1.526325 -2.011769 1.020295 33 1 0 -0.381744 1.026959 1.184770 34 1 0 -1.860921 0.400211 1.948567 35 1 0 -0.152376 -2.098501 -1.711916 36 1 0 -1.796670 -2.676626 -1.370944 37 1 0 -0.403204 -3.478137 -0.625116 38 1 0 -1.073604 1.247773 -1.313409 39 1 0 -2.815780 0.099181 -2.521704 40 1 0 -5.988854 -1.485966 0.932589 41 1 0 -5.210552 -0.283228 -3.122440 42 1 0 -3.537375 2.281082 2.318021 43 1 0 3.087669 -1.359725 3.196367 44 1 0 -2.682487 4.530209 -1.085284 45 1 0 5.078450 -0.778213 2.326756 46 1 0 3.139416 -0.256313 -1.473941 47 1 0 7.217702 -0.099687 1.340633 48 1 0 5.299209 0.428918 -2.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074696 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337305 8.722391 3.130956 4.813523 7 N 5.929264 4.756349 6.548236 2.772250 1.351461 8 N 7.155208 5.003501 6.401659 4.786112 2.189776 9 N 9.352503 12.864606 15.806789 9.567020 11.116583 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671445 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139852 5.872825 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642545 11.141733 5.201620 6.621360 25 C 7.071416 5.396980 6.623931 4.017142 2.090296 26 C 4.702048 8.717074 12.437498 6.550303 7.702362 27 C 4.977345 8.090280 11.097365 4.952501 6.762115 28 C 6.077176 9.997036 13.545308 7.479258 8.732989 29 C 6.294781 9.453513 12.320243 6.121580 7.912526 30 C 6.766916 10.333559 13.497425 7.299380 8.831796 31 C 8.191442 11.725232 14.758606 8.526336 10.072659 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269221 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943074 6.933360 2.538686 5.199126 36 H 4.784627 3.886549 5.443209 3.111497 5.176061 37 H 3.822168 4.584077 7.064571 3.852314 5.940668 38 H 5.207310 4.606856 6.389666 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865796 3.476937 6.140072 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185407 6.699324 44 H 8.004498 6.397771 7.120062 4.610580 3.131596 45 H 4.432605 8.676110 12.666107 7.030077 7.904698 46 H 4.910274 7.487804 10.185457 4.056397 6.159559 47 H 6.775011 10.844657 14.532181 8.507411 9.611312 48 H 7.118726 9.942342 12.448704 6.294207 8.255008 6 7 8 9 10 6 N 0.000000 7 N 5.090549 0.000000 8 N 6.963206 2.254247 0.000000 9 N 7.613807 10.723480 12.710815 0.000000 10 C 3.236540 2.974447 4.501664 10.401260 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589701 2.429041 3.609086 10.457780 1.547261 13 C 4.676623 3.424647 4.417044 11.843394 1.535092 14 C 3.025816 5.383728 7.030213 10.099176 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317971 4.703920 12.941583 2.577641 17 C 5.505028 3.702888 4.731613 12.238668 2.548809 18 C 1.377645 5.990292 7.755339 6.865801 4.445028 19 C 6.856086 5.240384 5.256581 14.238103 3.867873 20 C 6.840059 4.732491 5.278708 13.591581 3.844895 21 C 6.059758 2.198949 1.324540 12.302152 3.606844 22 C 2.315221 6.470646 7.940424 7.774370 4.816264 23 C 7.400056 5.387969 5.502783 14.510720 4.332961 24 C 2.454967 6.712607 8.607661 5.395741 5.558479 25 C 6.399525 1.323683 1.353564 11.759079 4.127519 26 C 3.746239 7.842372 9.618880 4.833166 6.829480 27 C 2.831108 6.586641 8.664922 4.833638 5.645448 28 C 4.880870 8.714134 10.557262 3.511224 7.934499 29 C 4.216773 7.598324 9.692189 3.511352 6.936911 30 C 5.074218 8.609384 10.595663 2.591960 7.986457 31 C 6.468753 9.746050 11.737784 1.163423 9.305572 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970882 2.734713 4.159713 9.485888 2.161044 34 H 4.074962 3.303581 3.919787 11.141795 2.194438 35 H 2.799474 5.293838 7.179041 9.319713 2.834255 36 H 4.064361 5.510672 6.987079 11.066630 2.768446 37 H 3.256426 6.387342 7.988725 10.133138 3.502421 38 H 3.794131 1.917406 4.051975 9.748874 1.934172 39 H 5.280011 3.544847 4.959304 11.540104 2.710778 40 H 7.586878 6.078518 5.815610 15.075750 4.730490 41 H 7.581910 5.305512 5.861626 14.001732 4.714329 42 H 6.413347 3.228129 2.153288 12.907888 4.017074 43 H 3.359356 7.332396 8.683958 7.746090 5.836165 44 H 7.100667 2.103225 2.150503 11.919396 4.961067 45 H 4.111276 8.209236 9.820612 5.633536 7.105768 46 H 2.449960 5.903329 8.063281 5.652172 4.887383 47 H 5.847372 9.634415 11.394777 3.494536 8.903748 48 H 4.845005 7.779951 9.937723 3.494976 7.277163 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280835 2.221034 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749408 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586044 6.197382 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585581 7.055355 5.333664 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688189 8.337503 6.627284 4.732189 27 C 5.224456 5.883603 7.089637 5.357426 4.124226 28 C 7.366640 7.826874 9.445990 7.699118 5.980001 29 C 6.587400 7.148839 8.359961 6.632372 5.509919 30 C 7.549445 8.033887 9.461546 7.706456 6.310486 31 C 8.923874 9.358660 10.762277 9.011561 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147712 5.092924 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944147 6.408329 5.626688 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831435 8.593221 6.950189 4.863820 46 H 4.571834 5.323618 6.260976 4.575012 3.717459 47 H 8.306026 8.709646 10.421900 8.682952 6.876285 48 H 7.049860 7.605359 8.620291 6.947991 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308984 6.828987 4.544742 4.997702 22 C 6.662969 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178480 25 C 4.912885 4.341653 7.251666 5.585756 5.076140 26 C 9.126868 9.157731 2.511187 10.493892 10.524524 27 C 8.144118 7.609802 2.482893 9.442482 8.977623 28 C 10.326907 10.156530 3.780587 11.685777 11.535622 29 C 9.465717 8.779350 3.762906 10.747300 10.137000 30 C 10.484853 9.992764 4.273870 11.806910 11.365620 31 C 11.831723 11.212120 5.702388 13.139241 12.575106 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893320 4.121859 4.800245 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803309 7.103974 4.406799 5.371742 43 H 7.581782 8.340966 2.220628 8.923814 9.593778 44 H 5.799102 4.891736 7.954055 6.368648 5.532803 45 H 9.238810 9.539185 2.745819 10.610357 10.881964 46 H 7.395882 6.665381 2.671191 8.646762 8.018306 47 H 11.250412 11.179503 4.655670 12.619092 12.558319 48 H 9.814881 8.872298 4.630204 11.040465 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078414 8.855043 0.000000 24 C 7.826015 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632856 7.949316 0.000000 26 C 8.828439 3.025231 11.105841 1.403814 9.022545 27 C 8.041593 3.778205 9.785984 1.403238 7.817388 28 C 9.876140 4.409236 12.213818 2.425990 9.857297 29 C 9.176663 4.960038 11.021591 2.426899 8.762342 30 C 10.039337 5.218966 12.181361 2.803782 9.743151 31 C 11.268943 6.623843 13.453290 4.232318 10.823923 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824629 6.131946 4.666677 3.871360 34 H 2.646680 4.615635 5.107841 6.067949 4.137770 35 H 6.411161 4.871914 5.726660 4.901801 6.528287 36 H 6.153644 5.781689 4.315392 6.398605 6.582582 37 H 7.009776 4.634393 5.932516 5.354967 7.593357 38 H 3.677002 5.670892 5.123914 5.636892 3.138651 39 H 4.687382 7.285906 3.372849 7.435451 4.275811 40 H 5.059319 8.515702 2.162760 9.990764 6.337130 41 H 5.779083 9.440017 2.145572 9.850987 5.538659 42 H 1.081144 6.945256 5.176471 8.215622 3.150730 43 H 7.614842 1.080596 9.826472 2.948716 8.471004 44 H 3.136871 8.480019 6.223239 8.510764 1.081498 45 H 8.942385 2.727345 11.341560 2.165877 9.362321 46 H 7.479901 4.044897 8.891456 2.147419 7.155989 47 H 10.703494 5.067723 13.198258 3.408812 10.743214 48 H 9.535024 5.902241 11.182556 3.410022 8.901842 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521071 8.394646 33 H 5.707908 5.028320 6.822359 6.262821 7.067337 34 H 7.066012 6.564300 8.294471 7.870192 8.655781 35 H 6.256887 4.668149 7.194350 5.858262 7.028492 36 H 7.707900 6.349599 8.765009 7.592254 8.719504 37 H 6.543156 5.512447 7.634139 6.767550 7.736762 38 H 6.934136 5.335472 7.797970 6.410976 7.574409 39 H 8.812262 7.056625 9.703353 8.133867 9.406227 40 H 11.149393 10.264001 12.389976 11.596257 12.600459 41 H 11.223371 9.518525 12.161473 10.600356 11.882890 42 H 9.150946 8.588409 10.278337 9.779137 10.570115 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581286 8.231394 10.303980 9.056107 10.066721 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387498 3.251305 0.000000 34 H 10.019287 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267541 4.749930 0.000000 36 H 9.998152 2.496627 4.717015 4.526611 1.776005 37 H 9.044170 2.473664 4.855104 4.877537 1.774104 38 H 8.744744 4.034321 2.601601 3.461029 3.493569 39 H 10.556960 4.320250 4.530260 4.581015 3.546729 40 H 13.959456 4.494255 6.149639 4.650774 6.436854 41 H 13.029529 5.807206 6.601972 6.115736 5.556072 42 H 11.845482 4.914976 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666863 5.398419 5.927472 44 H 11.051090 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863147 7.048871 6.739108 46 H 4.596371 5.574224 4.595009 6.094913 3.779706 47 H 2.676302 8.956377 7.684088 9.112677 8.223829 48 H 2.676193 8.049180 6.786268 8.418482 6.057714 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411311 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357642 4.703171 43 H 6.815521 5.592638 6.667332 8.347182 9.355421 44 H 7.266687 8.339095 3.662640 4.659944 7.155294 45 H 8.033943 6.786138 7.429885 9.305711 11.177201 46 H 5.498497 4.863210 4.476335 6.057107 9.519913 47 H 9.759722 8.564829 8.809389 10.753044 13.285383 48 H 7.824544 7.156755 6.530058 8.121798 11.946776 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485544 7.610399 0.000000 44 H 5.806057 4.167960 9.290778 0.000000 45 H 11.653425 9.142855 2.248908 10.002675 0.000000 46 H 8.511183 8.086834 4.799164 7.546947 4.298550 47 H 13.206597 11.058708 4.699853 11.195301 2.451375 48 H 10.553500 10.223809 6.348142 9.081314 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796510439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2911 1150. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000436 -0.000003151 -0.000002117 2 9 0.000000297 -0.000002301 -0.000000781 3 9 -0.000000163 0.000001460 -0.000000248 4 8 -0.000000190 0.000001486 0.000000598 5 7 0.000000015 -0.000001025 0.000002962 6 7 0.000000048 -0.000000242 -0.000001344 7 7 -0.000000170 0.000000365 0.000003732 8 7 -0.000000040 -0.000001102 0.000005264 9 7 -0.000000235 0.000002407 -0.000000004 10 6 -0.000000013 0.000000066 0.000000094 11 6 0.000000093 -0.000000367 -0.000001675 12 6 0.000000118 -0.000001360 0.000001308 13 6 -0.000000051 0.000000439 -0.000000022 14 6 -0.000000029 0.000001100 -0.000002859 15 6 0.000000176 -0.000001076 -0.000001667 16 6 0.000000101 -0.000000758 -0.000000434 17 6 -0.000000240 0.000002004 0.000000330 18 6 0.000000172 -0.000001212 -0.000001458 19 6 0.000000070 -0.000000449 -0.000000522 20 6 -0.000000288 0.000002375 0.000000250 21 6 0.000000090 -0.000001848 0.000003814 22 6 0.000000402 -0.000002842 -0.000001822 23 6 -0.000000124 0.000001134 -0.000000176 24 6 0.000000105 -0.000000465 -0.000001146 25 6 -0.000000212 0.000000263 0.000005129 26 6 0.000000244 -0.000001372 -0.000001255 27 6 -0.000000080 0.000001219 -0.000000768 28 6 0.000000129 -0.000000619 -0.000001079 29 6 -0.000000097 0.000001954 -0.000000366 30 6 -0.000000029 0.000001045 -0.000000578 31 6 -0.000000449 0.000001693 -0.000000120 32 1 0.000000231 -0.000001343 -0.000002142 33 1 0.000000125 -0.000001498 0.000001433 34 1 0.000000262 -0.000002499 0.000000873 35 1 -0.000000159 0.000002076 -0.000002445 36 1 -0.000000087 0.000001588 -0.000002922 37 1 0.000000052 0.000000728 -0.000004108 38 1 -0.000000242 0.000001549 0.000001805 39 1 -0.000000364 0.000002959 0.000000639 40 1 0.000000193 -0.000001418 -0.000000856 41 1 -0.000000436 0.000003602 0.000000513 42 1 0.000000240 -0.000003022 0.000003431 43 1 0.000000517 -0.000003834 -0.000001996 44 1 -0.000000345 0.000001198 0.000006076 45 1 0.000000360 -0.000002680 -0.000001554 46 1 -0.000000214 0.000001912 -0.000000652 47 1 0.000000167 -0.000001377 -0.000001043 48 1 -0.000000385 0.000003235 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001644 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 0.000000022 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 DE= 2.50D-11 DEPred=-2.34D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.21504586D-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: 0.83853 0.16147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000694 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 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-0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.153621D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712728 2.562054 2 9 0 -3.569344 -1.145709 1.730541 3 9 0 -7.009921 -1.112717 -1.440163 4 8 0 -0.873816 0.292686 -1.257336 5 7 0 -2.132552 2.040586 0.733021 6 7 0 1.550752 -1.017046 0.228921 7 7 0 -1.825366 2.744010 -0.379309 8 7 0 -3.487080 3.761023 0.754719 9 7 0 8.663323 0.924559 -1.671485 10 6 0 -1.561681 -0.208907 -0.138298 11 6 0 -0.886405 -1.561308 0.255635 12 6 0 -1.439516 0.801499 1.027109 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805047 -2.512141 -0.941751 15 6 0 0.478816 -1.382256 0.865498 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519364 -0.240505 -1.770140 18 6 0 2.652606 -0.967578 1.054376 19 6 0 -5.304029 -1.136675 0.169140 20 6 0 -4.850821 -0.454923 -2.114216 21 6 0 -3.124120 2.658675 1.393071 22 6 0 2.404560 -1.314508 2.360300 23 6 0 -5.722123 -0.899993 -1.132115 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667973 3.763305 -0.322868 26 6 0 5.112978 -0.515810 1.274678 27 6 0 4.036579 -0.219749 -0.866595 28 6 0 6.325372 -0.133893 0.724836 29 6 0 5.244012 0.163765 -1.428393 30 6 0 6.398412 0.209064 -0.633941 31 6 0 7.646698 0.603401 -1.205778 32 1 0 -1.526327 -2.011771 1.020293 33 1 0 -0.381739 1.026955 1.184764 34 1 0 -1.860916 0.400212 1.948564 35 1 0 -0.152377 -2.098507 -1.711918 36 1 0 -1.796673 -2.676628 -1.370946 37 1 0 -0.403208 -3.478142 -0.625117 38 1 0 -1.073603 1.247768 -1.313415 39 1 0 -2.815783 0.099175 -2.521705 40 1 0 -5.988854 -1.485957 0.932597 41 1 0 -5.210557 -0.283230 -3.122437 42 1 0 -3.537362 2.281088 2.318021 43 1 0 3.087668 -1.359738 3.196365 44 1 0 -2.682481 4.530206 -1.085292 45 1 0 5.078447 -0.778217 2.326757 46 1 0 3.139414 -0.256309 -1.473940 47 1 0 7.217699 -0.099683 1.340636 48 1 0 5.299206 0.428930 -2.478904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074701 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722392 3.130956 4.813518 7 N 5.929270 4.756347 6.548234 2.772250 1.351461 8 N 7.155213 5.003500 6.401661 4.786113 2.189776 9 N 9.352502 12.864600 15.806789 9.567017 11.116568 10 C 3.860813 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970286 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919261 14 C 3.916592 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261117 9.980392 4.400901 5.661277 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660828 21 C 5.958099 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139855 5.872825 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141733 5.201620 6.621352 25 C 7.071422 5.396978 6.623930 4.017142 2.090296 26 C 4.702048 8.717069 12.437498 6.550303 7.702354 27 C 4.977345 8.090276 11.097366 4.952499 6.762104 28 C 6.077176 9.997030 13.545308 7.479258 8.732978 29 C 6.294781 9.453509 12.320244 6.121577 7.912513 30 C 6.766916 10.333554 13.497425 7.299378 8.831783 31 C 8.191442 11.725227 14.758607 8.526334 10.072644 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269228 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314332 6.347022 3.356147 2.059651 35 H 4.385580 4.943077 6.933364 2.538685 5.199126 36 H 4.784625 3.886553 5.443212 3.111494 5.176061 37 H 3.822164 4.584079 7.064573 3.852313 5.940668 38 H 5.207315 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865799 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185411 6.699326 44 H 8.004505 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676106 12.666106 7.030078 7.904692 46 H 4.910274 7.487800 10.185459 4.056394 6.159547 47 H 6.775011 10.844652 14.532180 8.507410 9.611302 48 H 7.118726 9.942338 12.448705 6.294204 8.254994 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963200 2.254247 0.000000 9 N 7.613806 10.723466 12.710795 0.000000 10 C 3.236538 2.974447 4.501665 10.401256 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589695 2.429041 3.609086 10.457768 1.547261 13 C 4.676622 3.424646 4.417046 11.843392 1.535092 14 C 3.025818 5.383727 7.030214 10.099181 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525703 4.317969 4.703921 12.941580 2.577641 17 C 5.505028 3.702887 4.731616 12.238667 2.548809 18 C 1.377645 5.990290 7.755334 6.865801 4.445027 19 C 6.856085 5.240382 5.256582 14.238101 3.867873 20 C 6.840059 4.732489 5.278710 13.591581 3.844895 21 C 6.059752 2.198949 1.324540 12.302133 3.606845 22 C 2.315221 6.470649 7.940424 7.774370 4.816265 23 C 7.400056 5.387967 5.502784 14.510719 4.332961 24 C 2.454967 6.712601 8.607651 5.395741 5.558477 25 C 6.399521 1.323683 1.353564 11.759062 4.127519 26 C 3.746239 7.842367 9.618870 4.833166 6.829478 27 C 2.831108 6.586631 8.664909 4.833638 5.645445 28 C 4.880870 8.714126 10.557248 3.511224 7.934497 29 C 4.216773 7.598312 9.692173 3.511352 6.936907 30 C 5.074218 8.609373 10.595647 2.591960 7.986453 31 C 6.468753 9.746037 11.737766 1.163423 9.305568 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970874 2.734713 4.159713 9.485873 2.161044 34 H 4.074956 3.303581 3.919787 11.141782 2.194438 35 H 2.799476 5.293837 7.179041 9.319718 2.834256 36 H 4.064363 5.510670 6.987080 11.066635 2.768446 37 H 3.256430 6.387341 7.988725 10.133147 3.502421 38 H 3.794130 1.917405 4.051975 9.748867 1.934172 39 H 5.280011 3.544847 4.959307 11.540105 2.710778 40 H 7.586877 6.078516 5.815610 15.075747 4.730490 41 H 7.581911 5.305511 5.861629 14.001734 4.714329 42 H 6.413340 3.228129 2.153288 12.907868 4.017075 43 H 3.359356 7.332400 8.683959 7.746090 5.836166 44 H 7.100663 2.103225 2.150503 11.919379 4.961067 45 H 4.111276 8.209233 9.820604 5.633535 7.105766 46 H 2.449960 5.903318 8.063269 5.652172 4.887379 47 H 5.847371 9.634408 11.394764 3.494536 8.903746 48 H 4.845005 7.779937 9.937705 3.494976 7.277159 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221034 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439540 22 C 3.914202 4.586044 6.197382 4.758093 2.438752 23 C 5.074185 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585573 7.055354 5.333667 3.585249 25 C 5.644480 3.479057 4.239464 6.575312 6.147462 26 C 6.174473 6.688182 8.337502 6.627287 4.732189 27 C 5.224457 5.883594 7.089635 5.357430 4.124226 28 C 7.366641 7.826865 9.445988 7.699121 5.980001 29 C 6.587400 7.148828 8.359959 6.632376 5.509919 30 C 7.549445 8.033877 9.461544 7.706460 6.310486 31 C 8.923874 9.358649 10.762274 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626687 43 H 4.947907 5.465530 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831430 8.593220 6.950191 4.863820 46 H 4.571834 5.323608 6.260975 4.575017 3.717459 47 H 8.306026 8.709638 10.421898 8.682955 6.876284 48 H 7.049860 7.605347 8.620288 6.947996 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828981 4.544743 4.997705 22 C 6.662967 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810363 1.470278 9.276801 9.178481 25 C 4.912884 4.341654 7.251663 5.585755 5.076140 26 C 9.126865 9.157731 2.511187 10.493890 10.524524 27 C 8.144116 7.609803 2.482893 9.442481 8.977625 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465715 8.779350 3.762906 10.747298 10.137001 30 C 10.484850 9.992764 4.273870 11.806908 11.365621 31 C 11.831720 11.212119 5.702387 13.139238 12.575106 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633513 5.471903 5.749080 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103967 4.406802 5.371746 43 H 7.581780 8.340967 2.220628 8.923812 9.593778 44 H 5.799100 4.891736 7.954054 6.368646 5.532802 45 H 9.238807 9.539186 2.745819 10.610354 10.881964 46 H 7.395880 6.665381 2.671191 8.646761 8.018308 47 H 11.250409 11.179503 4.655670 12.619089 12.558319 48 H 9.814878 8.872298 4.630204 11.040464 10.194962 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826005 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632855 7.949309 0.000000 26 C 8.828429 3.025231 11.105840 1.403814 9.022538 27 C 8.041580 3.778205 9.785985 1.403238 7.817377 28 C 9.876127 4.409236 12.213817 2.425990 9.857287 29 C 9.176648 4.960038 11.021592 2.426899 8.762328 30 C 10.039322 5.218966 12.181361 2.803782 9.743138 31 C 11.268925 6.623843 13.453289 4.232318 10.823907 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666668 3.871360 34 H 2.646680 4.615633 5.107841 6.067941 4.137770 35 H 6.411161 4.871913 5.726664 4.901803 6.528286 36 H 6.153646 5.781689 4.315394 6.398608 6.582581 37 H 7.009776 4.634392 5.932517 5.354972 7.593357 38 H 3.677002 5.670896 5.123913 5.636890 3.138651 39 H 4.687386 7.285908 3.372849 7.435452 4.275813 40 H 5.059320 8.515699 2.162760 9.990762 6.337128 41 H 5.779086 9.440018 2.145572 9.850988 5.538660 42 H 1.081144 6.945253 5.176475 8.215610 3.150730 43 H 7.614842 1.080596 9.826471 2.948716 8.471008 44 H 3.136871 8.480022 6.223237 8.510758 1.081498 45 H 8.942377 2.727344 11.341559 2.165877 9.362316 46 H 7.479889 4.044897 8.891457 2.147419 7.155977 47 H 10.703481 5.067723 13.198257 3.408812 10.743204 48 H 9.535007 5.902241 11.182557 3.410022 8.901825 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707900 5.028307 6.822349 6.262807 7.067325 34 H 7.066004 6.564291 8.294461 7.870181 8.655770 35 H 6.256889 4.668153 7.194353 5.858266 7.028496 36 H 7.707902 6.349603 8.765012 7.592258 8.719508 37 H 6.543161 5.512454 7.634145 6.767558 7.736770 38 H 6.934135 5.335467 7.797968 6.410971 7.574404 39 H 8.812264 7.056625 9.703354 8.133868 9.406228 40 H 11.149390 10.263999 12.389973 11.596256 12.600456 41 H 11.223372 9.518527 12.161475 10.600358 11.882892 42 H 9.150934 8.588396 10.278322 9.779121 10.570098 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581280 8.231383 10.303971 9.056093 10.066708 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387484 3.251306 0.000000 34 H 10.019275 2.606012 1.778809 0.000000 35 H 8.269344 3.059450 4.267538 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044178 2.473664 4.855104 4.877538 1.774104 38 H 8.744738 4.034321 2.601602 3.461029 3.493568 39 H 10.556960 4.320248 4.530260 4.581015 3.546730 40 H 13.959454 4.494254 6.149639 4.650774 6.436858 41 H 13.029531 5.807204 6.601972 6.115737 5.556075 42 H 11.845463 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666865 5.398418 5.927471 44 H 11.051075 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863142 7.048864 6.739109 46 H 4.596370 5.574225 4.594996 6.094903 3.779711 47 H 2.676302 8.956377 7.684079 9.112668 8.223832 48 H 2.676193 8.049180 6.786253 8.418470 6.057720 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508347 5.357646 4.703174 43 H 6.815520 5.592636 6.667337 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659945 7.155292 45 H 8.033944 6.786141 7.429885 9.305712 11.177198 46 H 5.498501 4.863217 4.476330 6.057107 9.519912 47 H 9.759725 8.564835 8.809387 10.753045 13.285379 48 H 7.824549 7.156764 6.530050 8.121799 11.946775 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806056 4.167960 9.290783 0.000000 45 H 11.653426 9.142844 2.248908 10.002672 0.000000 46 H 8.511185 8.086822 4.799164 7.546936 4.298550 47 H 13.206598 11.058693 4.699853 11.195292 2.451375 48 H 10.553503 10.223792 6.348142 9.081297 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798335348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000326 -0.000003213 -0.000001872 2 9 0.000000280 -0.000002308 -0.000000793 3 9 -0.000000190 0.000001448 -0.000000261 4 8 -0.000000195 0.000001502 0.000000622 5 7 0.000000003 -0.000000943 0.000002848 6 7 0.000000295 -0.000000257 -0.000001160 7 7 -0.000000207 0.000000365 0.000003850 8 7 -0.000000153 -0.000001059 0.000005289 9 7 -0.000000146 0.000002424 -0.000000050 10 6 -0.000000059 0.000000118 0.000000047 11 6 0.000000011 -0.000000407 -0.000001710 12 6 0.000000094 -0.000001307 0.000001310 13 6 -0.000000077 0.000000419 -0.000000018 14 6 -0.000000037 0.000001097 -0.000002870 15 6 0.000000367 -0.000000981 -0.000001827 16 6 0.000000167 -0.000000735 -0.000000458 17 6 -0.000000221 0.000002010 0.000000369 18 6 -0.000000006 -0.000001191 -0.000001776 19 6 0.000000071 -0.000000469 -0.000000489 20 6 -0.000000250 0.000002392 0.000000235 21 6 0.000000148 -0.000001978 0.000003870 22 6 0.000000486 -0.000002771 -0.000001937 23 6 -0.000000124 0.000001132 -0.000000188 24 6 0.000000060 -0.000000479 -0.000001104 25 6 -0.000000066 0.000000205 0.000005039 26 6 0.000000104 -0.000001389 -0.000001289 27 6 -0.000000121 0.000001183 -0.000000625 28 6 0.000000140 -0.000000632 -0.000001026 29 6 -0.000000158 0.000001946 -0.000000391 30 6 0.000000056 0.000001069 -0.000000644 31 6 -0.000000562 0.000001660 -0.000000061 32 1 0.000000220 -0.000001355 -0.000002121 33 1 0.000000137 -0.000001510 0.000001441 34 1 0.000000263 -0.000002513 0.000000887 35 1 -0.000000155 0.000002079 -0.000002440 36 1 -0.000000080 0.000001589 -0.000002915 37 1 0.000000057 0.000000724 -0.000004101 38 1 -0.000000230 0.000001529 0.000001806 39 1 -0.000000384 0.000002965 0.000000649 40 1 0.000000185 -0.000001428 -0.000000853 41 1 -0.000000442 0.000003603 0.000000515 42 1 0.000000224 -0.000003021 0.000003426 43 1 0.000000509 -0.000003837 -0.000001960 44 1 -0.000000355 0.000001223 0.000006076 45 1 0.000000376 -0.000002674 -0.000001569 46 1 -0.000000169 0.000001922 -0.000000640 47 1 0.000000189 -0.000001382 -0.000001027 48 1 -0.000000384 0.000003233 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001645 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 0.000000042 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 Trust test= 0.00D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.75035355D-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= 5.24893239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005206 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56324 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 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3.14119 -0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000052 0.000004 NO Predicted change in Energy=-8.424265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712679 2.562057 2 9 0 -3.569349 -1.145739 1.730525 3 9 0 -7.009909 -1.112735 -1.440199 4 8 0 -0.873817 0.292721 -1.257316 5 7 0 -2.132583 2.040585 0.733054 6 7 0 1.550760 -1.017036 0.228914 7 7 0 -1.825394 2.744028 -0.379262 8 7 0 -3.487132 3.761006 0.754764 9 7 0 8.663355 0.924465 -1.671511 10 6 0 -1.561685 -0.208891 -0.138289 11 6 0 -0.886398 -1.561291 0.255631 12 6 0 -1.439537 0.801501 1.027131 13 6 0 -3.038333 -0.457149 -0.476496 14 6 0 -0.805034 -2.512113 -0.941764 15 6 0 0.478822 -1.382233 0.865494 16 6 0 -3.969024 -0.908920 0.460800 17 6 0 -3.519358 -0.240484 -1.770142 18 6 0 2.652612 -0.967557 1.054371 19 6 0 -5.304025 -1.136700 0.169115 20 6 0 -4.850812 -0.454909 -2.114229 21 6 0 -3.124165 2.658653 1.393104 22 6 0 2.404562 -1.314464 2.360300 23 6 0 -5.722115 -0.900003 -1.132139 24 6 0 3.949594 -0.565398 0.490612 25 6 0 -2.668014 3.763313 -0.322815 26 6 0 5.112974 -0.515743 1.274687 27 6 0 4.036608 -0.219831 -0.866624 28 6 0 6.325374 -0.133851 0.724840 29 6 0 5.244047 0.163658 -1.428426 30 6 0 6.398433 0.209019 -0.633958 31 6 0 7.646725 0.603329 -1.205799 32 1 0 -1.526316 -2.011766 1.020286 33 1 0 -0.381763 1.026967 1.184795 34 1 0 -1.860938 0.400198 1.948579 35 1 0 -0.152369 -2.098466 -1.711928 36 1 0 -1.796659 -2.676605 -1.370958 37 1 0 -0.403186 -3.478113 -0.625139 38 1 0 -1.073611 1.247803 -1.313385 39 1 0 -2.815777 0.099215 -2.521699 40 1 0 -5.988852 -1.486000 0.932562 41 1 0 -5.210543 -0.283204 -3.122449 42 1 0 -3.537412 2.281048 2.318044 43 1 0 3.087669 -1.359686 3.196367 44 1 0 -2.682523 4.530225 -1.085228 45 1 0 5.078427 -0.778078 2.326783 46 1 0 3.139454 -0.256439 -1.473982 47 1 0 7.217689 -0.099591 1.340654 48 1 0 5.299256 0.428755 -2.478953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.609998 4.273436 6.297648 0.000000 5 N 5.074671 3.634819 6.201190 2.932762 0.000000 6 N 2.562363 5.337313 8.722393 3.130962 4.813546 7 N 5.929238 4.756351 6.548236 2.772252 1.351460 8 N 7.155182 5.003500 6.401653 4.786113 2.189776 9 N 9.352502 12.864628 15.806799 9.567044 11.116652 10 C 3.860798 2.898425 5.674068 1.406057 2.478973 11 C 2.833096 3.089696 6.369805 2.393016 3.841149 12 C 3.671422 2.970288 6.386005 2.407819 1.449870 13 C 5.017446 2.372145 4.139073 2.420148 2.919259 14 C 3.916605 4.080385 6.380217 2.823367 5.029360 15 C 1.749878 4.146311 7.840277 3.023480 4.307280 16 C 5.229543 1.352045 3.591979 3.738472 3.485143 17 C 6.259286 3.616166 3.612980 2.747032 3.659565 18 C 2.537944 6.261128 9.980393 4.400898 5.661294 19 C 6.536952 2.333921 2.345315 4.868746 4.524512 20 C 7.405379 4.111147 2.355579 4.136391 4.660824 21 C 5.958070 3.845184 6.111462 4.205522 1.341979 22 C 1.711924 6.009384 10.154641 5.139841 5.872816 23 C 7.497997 3.590214 1.341107 4.994422 5.001074 24 C 3.979020 7.642557 11.141737 5.201626 6.621389 25 C 7.071389 5.396981 6.623929 4.017143 2.090296 26 C 4.702047 8.717076 12.437495 6.550292 7.702356 27 C 4.977346 8.090307 11.097378 4.952538 6.762202 28 C 6.077175 9.997043 13.545308 7.479256 8.732999 29 C 6.294782 9.453541 12.320258 6.121618 7.912618 30 C 6.766916 10.333578 13.497433 7.299398 8.831851 31 C 8.191441 11.725253 14.758615 8.526358 10.072722 32 H 2.767061 2.329898 6.077173 3.305130 4.107507 33 H 3.269193 3.896046 7.443200 2.597141 2.072888 34 H 3.415750 2.314333 6.347021 3.356146 2.059650 35 H 4.385592 4.943068 6.933350 2.538688 5.199128 36 H 4.784636 3.886538 5.443202 3.111503 5.176060 37 H 3.822188 4.584071 7.064568 3.852316 5.940668 38 H 5.207289 4.606857 6.389667 0.977364 2.436768 39 H 6.469591 4.494351 4.497689 2.325363 3.850856 40 H 6.938582 2.570314 2.609957 5.841489 5.229475 41 H 8.361060 5.195079 2.599193 4.755797 5.453324 42 H 5.865774 3.476933 6.140063 4.881739 2.131563 43 H 2.446002 6.819849 11.113946 6.185395 6.699312 44 H 8.004471 6.397773 7.120061 4.610582 3.131595 45 H 4.432602 8.676101 12.666097 7.030049 7.904651 46 H 4.910277 7.487841 10.185477 4.056460 6.159684 47 H 6.775009 10.844659 14.532176 8.507399 9.611302 48 H 7.118727 9.942379 12.448724 6.294263 8.255133 6 7 8 9 10 6 N 0.000000 7 N 5.090569 0.000000 8 N 6.963229 2.254248 0.000000 9 N 7.613807 10.723553 12.710905 0.000000 10 C 3.236549 2.974448 4.501663 10.401284 0.000000 11 C 2.497332 4.452031 5.944728 10.054385 1.562105 12 C 3.589722 2.429041 3.609085 10.457831 1.547261 13 C 4.676628 3.424648 4.417041 11.843413 1.535092 14 C 3.025807 5.383731 7.030211 10.099158 2.554001 15 C 1.299097 4.887214 6.495688 8.873773 2.558902 16 C 5.525711 4.317972 4.703918 12.941602 2.577641 17 C 5.505031 3.702887 4.731608 12.238683 2.548809 18 C 1.377644 5.990301 7.755354 6.865801 4.445032 19 C 6.856090 5.240385 5.256577 14.238119 3.867873 20 C 6.840060 4.732490 5.278701 13.591592 3.844895 21 C 6.059781 2.198949 1.324540 12.302232 3.606843 22 C 2.315221 6.470632 7.940415 7.774369 4.816259 23 C 7.400059 5.387970 5.502777 14.510733 4.332961 24 C 2.454968 6.712635 8.607696 5.395741 5.558489 25 C 6.399546 1.323683 1.353564 11.759165 4.127519 26 C 3.746239 7.842360 9.618873 4.833165 6.829475 27 C 2.831109 6.586733 8.665023 4.833637 5.645483 28 C 4.880871 8.714141 10.557276 3.511223 7.934502 29 C 4.216774 7.598424 9.692302 3.511351 6.936947 30 C 5.074219 8.609441 10.595733 2.591959 7.986477 31 C 6.468754 9.746117 11.737866 1.163423 9.305595 32 H 3.329287 4.966464 6.102475 10.940596 2.143340 33 H 2.970909 2.734711 4.159713 9.485945 2.161044 34 H 4.074982 3.303581 3.919787 11.141843 2.194439 35 H 2.799466 5.293842 7.179041 9.319697 2.834256 36 H 4.064354 5.510676 6.987076 11.066614 2.768447 37 H 3.256411 6.387345 7.988723 10.133102 3.502421 38 H 3.794141 1.917408 4.051976 9.748914 1.934172 39 H 5.280012 3.544845 4.959298 11.540118 2.710778 40 H 7.586883 6.078520 5.815607 15.075766 4.730490 41 H 7.581910 5.305511 5.861618 14.001741 4.714329 42 H 6.413370 3.228129 2.153288 12.907966 4.017072 43 H 3.359356 7.332379 8.683945 7.746087 5.836158 44 H 7.100687 2.103225 2.150503 11.919488 4.961068 45 H 4.111276 8.209181 9.820556 5.633535 7.105747 46 H 2.449962 5.903468 8.063424 5.652171 4.887437 47 H 5.847372 9.634399 11.394765 3.494536 8.903742 48 H 4.845006 7.780092 9.937879 3.494976 7.277212 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488192 0.000000 16 C 3.157573 3.105573 1.395996 3.814216 4.491229 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458249 5.915313 4.280832 2.221034 19 C 4.438828 4.407617 2.451930 4.833915 5.829799 20 C 4.749409 4.804530 2.442796 4.687758 6.176057 21 C 4.910129 2.533953 3.634693 6.129175 5.439544 22 C 3.914202 4.586037 6.197379 4.758098 2.438752 23 C 5.074186 5.089012 2.797976 5.178110 6.532588 24 C 4.943059 5.585606 7.055362 5.333656 3.585249 25 C 5.644481 3.479057 4.239464 6.575314 6.147463 26 C 6.174473 6.688185 8.337499 6.627290 4.732189 27 C 5.224458 5.883671 7.089663 5.357397 4.124228 28 C 7.366641 7.826883 9.445991 7.699118 5.980001 29 C 6.587401 7.148909 8.359988 6.632343 5.509920 30 C 7.549446 8.033930 9.461561 7.706442 6.310486 31 C 8.923875 9.358707 10.762294 9.011544 7.720851 32 H 1.094130 2.814614 2.635030 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150481 2.578140 34 H 2.768256 1.089811 2.828832 4.236812 3.134424 35 H 2.167635 4.191546 3.542457 1.090975 2.748545 36 H 2.172163 4.239763 2.695886 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787770 3.751620 39 H 3.767405 3.870586 2.131180 3.654903 4.951984 40 H 5.147712 5.092924 3.427759 5.606957 6.468854 41 H 5.634107 5.711050 3.427801 5.397400 7.034233 42 H 5.103429 2.873429 3.944142 6.408325 5.626692 43 H 4.947907 5.465519 7.199472 5.797012 3.498508 44 H 6.490804 4.462114 5.036969 7.289724 6.982591 45 H 6.362565 6.831399 8.593205 6.950208 4.863819 46 H 4.571836 5.323717 6.261016 4.574966 3.717462 47 H 8.306027 8.709640 10.421894 8.682960 6.876284 48 H 7.049862 7.605452 8.620329 6.947951 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648446 6.826399 0.000000 19 C 1.385349 2.783695 8.007519 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782929 4.308979 6.829003 4.544738 4.997696 22 C 6.662970 7.301152 1.373800 8.015935 8.567420 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926122 7.810366 1.470278 9.276810 9.178482 25 C 4.912885 4.341650 7.251677 5.585756 5.076137 26 C 9.126867 9.157725 2.511187 10.493891 10.524518 27 C 8.144142 7.609823 2.482893 9.442501 8.977639 28 C 10.326911 10.156528 3.780587 11.685780 11.535620 29 C 9.465743 8.779372 3.762906 10.747321 10.137018 30 C 10.484868 9.992775 4.273870 11.806922 11.365629 31 C 11.831740 11.212133 5.702387 13.139255 12.575116 32 H 2.737904 3.859553 4.307548 3.970053 4.827137 33 H 4.140081 4.492504 3.633533 5.471903 5.749079 34 H 2.893321 4.121859 4.800260 4.169341 5.116343 35 H 4.550013 3.846050 4.098693 5.568023 4.993845 36 H 3.346523 3.010271 5.347811 4.128529 3.849186 37 H 4.527165 4.637220 4.296690 5.489197 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657858 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716388 4.803302 7.103992 4.406792 5.371734 43 H 7.581783 8.340961 2.220628 8.923817 9.593775 44 H 5.799102 4.891734 7.954065 6.368648 5.532801 45 H 9.238798 9.539168 2.745818 10.610347 10.881949 46 H 7.395916 6.665415 2.671192 8.646790 8.018332 47 H 11.250410 11.179495 4.655669 12.619090 12.558311 48 H 9.814915 8.872331 4.630204 11.040493 10.194987 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078408 8.855043 0.000000 24 C 7.826049 2.538495 9.812605 0.000000 25 C 2.091106 7.662503 5.632854 7.949348 0.000000 26 C 8.828435 3.025229 11.105837 1.403814 9.022533 27 C 8.041685 3.778205 9.786000 1.403238 7.817488 28 C 9.876155 4.409234 12.213818 2.425990 9.857307 29 C 9.176764 4.960037 11.021609 2.426899 8.762454 30 C 10.039400 5.218965 12.181371 2.803782 9.743217 31 C 11.269016 6.623841 13.453301 4.232318 10.824001 32 H 4.950245 4.211136 4.844964 5.688420 6.038123 33 H 3.197899 3.824619 6.131945 4.666708 3.871359 34 H 2.646679 4.615633 5.107841 6.067975 4.137770 35 H 6.411160 4.871920 5.726651 4.901794 6.528289 36 H 6.153640 5.781693 4.315385 6.398599 6.582583 37 H 7.009773 4.634401 5.932513 5.354951 7.593359 38 H 3.677002 5.670878 5.123915 5.636904 3.138652 39 H 4.687377 7.285900 3.372849 7.435453 4.275808 40 H 5.059316 8.515706 2.162761 9.990772 6.337130 41 H 5.779076 9.440014 2.145572 9.850987 5.538655 42 H 1.081144 6.945253 5.176463 8.215657 3.150730 43 H 7.614833 1.080596 9.826472 2.948715 8.470988 44 H 3.136871 8.480005 6.223238 8.510794 1.081498 45 H 8.942337 2.727341 11.341548 2.165877 9.362262 46 H 7.480031 4.044898 8.891481 2.147419 7.156135 47 H 10.703485 5.067721 13.198254 3.408812 10.743197 48 H 9.535161 5.902241 11.182581 3.410022 8.902000 26 27 28 29 30 26 C 0.000000 27 C 2.414816 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141464 8.078545 7.521069 8.394645 33 H 5.707904 5.028402 6.822371 6.262904 7.067387 34 H 7.066012 6.564362 8.294483 7.870256 8.655822 35 H 6.256894 4.668120 7.194353 5.858233 7.028479 36 H 7.707905 6.349575 8.765010 7.592230 8.719492 37 H 6.543164 5.512394 7.634137 6.767497 7.736733 38 H 6.934122 5.335531 7.797968 6.411038 7.574440 39 H 8.812253 7.056645 9.703348 8.133890 9.406237 40 H 11.149394 10.264019 12.389980 11.596278 12.600472 41 H 11.223363 9.518538 12.161469 10.600371 11.882895 42 H 9.150946 8.588497 10.278355 9.779233 10.570177 43 H 2.916669 4.325234 4.253687 5.325341 5.300319 44 H 9.581272 8.231497 10.303988 9.056225 10.066789 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794838 0.000000 33 H 8.387552 3.251302 0.000000 34 H 10.019332 2.606007 1.778809 0.000000 35 H 8.269325 3.059451 4.267547 4.749931 0.000000 36 H 9.998138 2.496626 4.717017 4.526608 1.776005 37 H 9.044136 2.473665 4.855107 4.877537 1.774104 38 H 8.744781 4.034321 2.601600 3.461029 3.493571 39 H 10.556972 4.320255 4.530259 4.581014 3.546727 40 H 13.959471 4.494257 6.149640 4.650775 6.436845 41 H 13.029537 5.807211 6.601971 6.115735 5.556066 42 H 11.845553 4.914970 3.579818 2.546500 6.846848 43 H 6.634568 5.142897 4.666850 5.398414 5.927478 44 H 11.051173 6.969049 4.766479 5.190001 7.122779 45 H 4.580783 6.844820 5.863105 7.048841 6.739128 46 H 4.596369 5.574222 4.595127 6.094999 3.779654 47 H 2.676302 8.956377 7.684081 9.112674 8.223839 48 H 2.676193 8.049177 6.786375 8.418565 6.057673 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990876 4.822596 0.000000 39 H 3.173009 4.713259 2.411310 0.000000 40 H 4.929322 6.131444 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300651 42 H 6.420068 7.187046 4.508346 5.357636 4.703165 43 H 6.815526 5.592647 6.667316 8.347175 9.355425 44 H 7.266691 8.339097 3.662642 4.659942 7.155295 45 H 8.033960 6.786171 7.429845 9.305690 11.177194 46 H 5.498458 4.863128 4.476433 6.057143 9.519939 47 H 9.759730 8.564840 8.809373 10.753034 13.285383 48 H 7.824509 7.156682 6.530148 8.121834 11.946803 41 42 43 44 45 41 H 0.000000 42 H 6.242893 0.000000 43 H 10.485541 7.610393 0.000000 44 H 5.806054 4.167960 9.290760 0.000000 45 H 11.653409 9.142812 2.248903 10.002612 0.000000 46 H 8.511205 8.086955 4.799166 7.547099 4.298550 47 H 13.206588 11.058704 4.699849 11.195280 2.451375 48 H 10.553523 10.223936 6.348141 9.081483 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478750 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741633 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1788488195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000624 -0.000003004 -0.000002516 2 9 0.000000319 -0.000002296 -0.000000806 3 9 -0.000000103 0.000001467 -0.000000228 4 8 -0.000000197 0.000001489 0.000000568 5 7 0.000000194 -0.000001204 0.000002978 6 7 -0.000000351 -0.000000225 -0.000001614 7 7 -0.000000167 0.000000343 0.000003699 8 7 0.000000119 -0.000001036 0.000005057 9 7 -0.000000415 0.000002357 0.000000081 10 6 0.000000088 -0.000000001 0.000000144 11 6 0.000000221 -0.000000301 -0.000001604 12 6 0.000000114 -0.000001352 0.000001306 13 6 0.000000013 0.000000481 -0.000000023 14 6 -0.000000021 0.000001097 -0.000002834 15 6 -0.000000144 -0.000001246 -0.000001440 16 6 -0.000000034 -0.000000815 -0.000000309 17 6 -0.000000275 0.000002003 0.000000243 18 6 0.000000424 -0.000001283 -0.000000921 19 6 0.000000095 -0.000000424 -0.000000583 20 6 -0.000000389 0.000002338 0.000000289 21 6 0.000000017 -0.000001729 0.000003738 22 6 0.000000304 -0.000002935 -0.000001641 23 6 -0.000000106 0.000001150 -0.000000190 24 6 0.000000150 -0.000000457 -0.000001167 25 6 -0.000000466 0.000000346 0.000005331 26 6 0.000000484 -0.000001359 -0.000001159 27 6 -0.000000070 0.000001298 -0.000001047 28 6 0.000000086 -0.000000639 -0.000001099 29 6 -0.000000073 0.000001982 -0.000000359 30 6 -0.000000149 0.000000991 -0.000000456 31 6 -0.000000048 0.000001824 -0.000000307 32 1 0.000000237 -0.000001326 -0.000002174 33 1 0.000000101 -0.000001491 0.000001419 34 1 0.000000253 -0.000002499 0.000000874 35 1 -0.000000158 0.000002081 -0.000002461 36 1 -0.000000108 0.000001586 -0.000002938 37 1 0.000000046 0.000000738 -0.000004114 38 1 -0.000000258 0.000001554 0.000001811 39 1 -0.000000328 0.000002959 0.000000624 40 1 0.000000206 -0.000001408 -0.000000869 41 1 -0.000000420 0.000003602 0.000000519 42 1 0.000000227 -0.000003045 0.000003482 43 1 0.000000510 -0.000003821 -0.000002065 44 1 -0.000000327 0.000001147 0.000006101 45 1 0.000000333 -0.000002710 -0.000001530 46 1 -0.000000297 0.000001916 -0.000000656 47 1 0.000000145 -0.000001396 -0.000001057 48 1 -0.000000401 0.000003254 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000073 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= -1.14D-11 DEPred=-8.42D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.93038691D-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: 0.21752 0.78248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003511 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.460435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712699 2.562060 2 9 0 -3.569347 -1.145722 1.730534 3 9 0 -7.009913 -1.112731 -1.440184 4 8 0 -0.873816 0.292702 -1.257324 5 7 0 -2.132568 2.040587 0.733034 6 7 0 1.550756 -1.017040 0.228921 7 7 0 -1.825379 2.744019 -0.379289 8 7 0 -3.487108 3.761016 0.754733 9 7 0 8.663337 0.924513 -1.671502 10 6 0 -1.561683 -0.208899 -0.138292 11 6 0 -0.886401 -1.561299 0.255637 12 6 0 -1.439528 0.801502 1.027120 13 6 0 -3.038333 -0.457154 -0.476494 14 6 0 -0.805041 -2.512129 -0.941751 15 6 0 0.478819 -1.382242 0.865500 16 6 0 -3.969024 -0.908912 0.460807 17 6 0 -3.519360 -0.240497 -1.770141 18 6 0 2.652609 -0.967567 1.054375 19 6 0 -5.304027 -1.136688 0.169127 20 6 0 -4.850814 -0.454920 -2.114224 21 6 0 -3.124145 2.658666 1.393081 22 6 0 2.404562 -1.314483 2.360303 23 6 0 -5.722118 -0.900001 -1.132129 24 6 0 3.949589 -0.565399 0.490617 25 6 0 -2.667993 3.763309 -0.322848 26 6 0 5.112982 -0.515797 1.274677 27 6 0 4.036588 -0.219770 -0.866604 28 6 0 6.325378 -0.133893 0.724832 29 6 0 5.244024 0.163733 -1.428405 30 6 0 6.398422 0.209042 -0.633951 31 6 0 7.646710 0.603366 -1.205791 32 1 0 -1.526321 -2.011766 1.020295 33 1 0 -0.381752 1.026963 1.184780 34 1 0 -1.860929 0.400209 1.948572 35 1 0 -0.152373 -2.098490 -1.711918 36 1 0 -1.796666 -2.676620 -1.370945 37 1 0 -0.403196 -3.478128 -0.625119 38 1 0 -1.073606 1.247783 -1.313400 39 1 0 -2.815778 0.099192 -2.521702 40 1 0 -5.988853 -1.485979 0.932578 41 1 0 -5.210547 -0.283223 -3.122445 42 1 0 -3.537392 2.281071 2.318026 43 1 0 3.087669 -1.359706 3.196369 44 1 0 -2.682500 4.530214 -1.085268 45 1 0 5.078447 -0.778186 2.326760 46 1 0 3.139425 -0.256338 -1.473950 47 1 0 7.217703 -0.099674 1.340634 48 1 0 5.299221 0.428880 -2.478920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610008 4.273436 6.297648 0.000000 5 N 5.074687 3.634819 6.201192 2.932761 0.000000 6 N 2.562363 5.337308 8.722392 3.130958 4.813532 7 N 5.929254 4.756350 6.548237 2.772251 1.351460 8 N 7.155199 5.003501 6.401657 4.786112 2.189776 9 N 9.352502 12.864614 15.806791 9.567027 11.116609 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671437 2.970287 6.386006 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916598 4.080388 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485144 17 C 6.259290 3.616166 3.612980 2.747032 3.659566 18 C 2.537944 6.261124 9.980392 4.400898 5.661287 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958087 3.845185 6.111466 4.205522 1.341979 22 C 1.711924 6.009383 10.154641 5.139847 5.872823 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642550 11.141734 5.201622 6.621372 25 C 7.071406 5.396981 6.623931 4.017142 2.090296 26 C 4.702048 8.717078 12.437499 6.550301 7.702368 27 C 4.977345 8.090288 11.097367 4.952510 6.762141 28 C 6.077176 9.997041 13.545309 7.479259 8.733000 29 C 6.294782 9.453522 12.320246 6.121590 7.912554 30 C 6.766916 10.333566 13.497427 7.299386 8.831817 31 C 8.191442 11.725240 14.758608 8.526343 10.072682 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269211 3.896046 7.443201 2.597141 2.072888 34 H 3.415764 2.314333 6.347021 3.356147 2.059651 35 H 4.385586 4.943071 6.933355 2.538687 5.199127 36 H 4.784630 3.886543 5.443205 3.111500 5.176060 37 H 3.822175 4.584074 7.064569 3.852315 5.940668 38 H 5.207302 4.606857 6.389667 0.977364 2.436767 39 H 6.469595 4.494351 4.497689 2.325363 3.850857 40 H 6.938582 2.570314 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476936 6.140068 4.881739 2.131563 43 H 2.446002 6.819848 11.113945 6.185402 6.699320 44 H 8.004488 6.397773 7.120063 4.610581 3.131596 45 H 4.432604 8.676112 12.666106 7.030071 7.904694 46 H 4.910275 7.487813 10.185460 4.056411 6.159591 47 H 6.775011 10.844662 14.532181 8.507410 9.611319 48 H 7.118726 9.942353 12.448707 6.294221 8.255043 6 7 8 9 10 6 N 0.000000 7 N 5.090557 0.000000 8 N 6.963215 2.254248 0.000000 9 N 7.613806 10.723506 12.710848 0.000000 10 C 3.236543 2.974448 4.501664 10.401268 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589709 2.429041 3.609086 10.457799 1.547261 13 C 4.676625 3.424648 4.417043 11.843400 1.535092 14 C 3.025812 5.383729 7.030212 10.099169 2.554001 15 C 1.299097 4.887214 6.495687 8.873772 2.558902 16 C 5.525707 4.317972 4.703920 12.941590 2.577641 17 C 5.505028 3.702888 4.731610 12.238671 2.548809 18 C 1.377644 5.990295 7.755347 6.865801 4.445030 19 C 6.856087 5.240386 5.256580 14.238108 3.867873 20 C 6.840059 4.732491 5.278705 13.591583 3.844895 21 C 6.059767 2.198949 1.324540 12.302182 3.606843 22 C 2.315221 6.470641 7.940422 7.774369 4.816263 23 C 7.400057 5.387970 5.502781 14.510723 4.332961 24 C 2.454967 6.712618 8.607675 5.395741 5.558483 25 C 6.399533 1.323683 1.353564 11.759110 4.127519 26 C 3.746239 7.842375 9.618888 4.833165 6.829481 27 C 2.831109 6.586666 8.664951 4.833637 5.645458 28 C 4.880870 8.714143 10.557276 3.511223 7.934503 29 C 4.216773 7.598353 9.692223 3.511351 6.936922 30 C 5.074218 8.609405 10.595690 2.591959 7.986464 31 C 6.468753 9.746074 11.737815 1.163423 9.305580 32 H 3.329288 4.966464 6.102476 10.940596 2.143339 33 H 2.970893 2.734712 4.159713 9.485910 2.161044 34 H 4.074971 3.303581 3.919787 11.141813 2.194438 35 H 2.799471 5.293839 7.179040 9.319706 2.834255 36 H 4.064358 5.510674 6.987077 11.066624 2.768447 37 H 3.256420 6.387343 7.988724 10.133124 3.502421 38 H 3.794134 1.917406 4.051975 9.748887 1.934172 39 H 5.280011 3.544846 4.959301 11.540107 2.710778 40 H 7.586880 6.078520 5.815609 15.075755 4.730490 41 H 7.581910 5.305512 5.861622 14.001732 4.714329 42 H 6.413357 3.228129 2.153288 12.907919 4.017073 43 H 3.359356 7.332389 8.683955 7.746089 5.836163 44 H 7.100675 2.103225 2.150503 11.919428 4.961067 45 H 4.111276 8.209229 9.820609 5.633535 7.105765 46 H 2.449960 5.903363 8.063318 5.652171 4.887396 47 H 5.847371 9.634420 11.394787 3.494535 8.903750 48 H 4.845005 7.779989 9.937767 3.494976 7.277176 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814219 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458243 5.915311 4.280834 2.221034 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804531 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634695 6.129176 5.439543 22 C 3.914202 4.586043 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178112 6.532587 24 C 4.943059 5.585591 7.055358 5.333661 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688194 8.337504 6.627283 4.732189 27 C 5.224457 5.883624 7.089644 5.357418 4.124227 28 C 7.366640 7.826883 9.445992 7.699115 5.980001 29 C 6.587400 7.148861 8.359968 6.632363 5.509919 30 C 7.549445 8.033904 9.461551 7.706450 6.310486 31 C 8.923874 9.358678 10.762282 9.011554 7.720851 32 H 1.094130 2.814615 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191545 3.542460 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606961 6.468852 41 H 5.634106 5.711051 3.427801 5.397400 7.034233 42 H 5.103431 2.873429 3.944144 6.408327 5.626691 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036970 7.289722 6.982591 45 H 6.362565 6.831433 8.593220 6.950191 4.863820 46 H 4.571834 5.323644 6.260985 4.575001 3.717460 47 H 8.306026 8.709652 10.421901 8.682950 6.876284 48 H 7.049860 7.605386 8.620300 6.947980 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308981 6.828995 4.544740 4.997699 22 C 6.662970 7.301155 1.373800 8.015934 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810364 1.470278 9.276806 9.178480 25 C 4.912886 4.341652 7.251671 5.585757 5.076139 26 C 9.126870 9.157730 2.511187 10.493894 10.524523 27 C 8.144125 7.609806 2.482893 9.442487 8.977626 28 C 10.326910 10.156530 3.780587 11.685780 11.535622 29 C 9.465725 8.779355 3.762906 10.747305 10.137003 30 C 10.484858 9.992767 4.273869 11.806914 11.365622 31 C 11.831729 11.212123 5.702387 13.139245 12.575107 32 H 2.737902 3.859550 4.307549 3.970051 4.827135 33 H 4.140081 4.492505 3.633525 5.471903 5.749080 34 H 2.893321 4.121859 4.800253 4.169340 5.116343 35 H 4.550017 3.846053 4.098694 5.568027 4.993848 36 H 3.346528 3.010270 5.347812 4.128533 3.849186 37 H 4.527167 4.637219 4.296693 5.489199 5.580190 38 H 4.022760 2.899190 4.939516 5.077406 4.219932 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803306 7.103983 4.406796 5.371738 43 H 7.581783 8.340964 2.220628 8.923816 9.593777 44 H 5.799103 4.891736 7.954059 6.368649 5.532803 45 H 9.238810 9.539182 2.745818 10.610357 10.881961 46 H 7.395890 6.665387 2.671192 8.646768 8.018311 47 H 11.250414 11.179502 4.655669 12.619094 12.558318 48 H 9.814889 8.872305 4.630204 11.040471 10.194965 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826030 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632856 7.949329 0.000000 26 C 8.828447 3.025231 11.105841 1.403814 9.022549 27 C 8.041621 3.778205 9.785988 1.403238 7.817416 28 C 9.876154 4.409236 12.213819 2.425990 9.857308 29 C 9.176694 4.960037 11.021595 2.426899 8.762375 30 C 10.039362 5.218965 12.181364 2.803782 9.743176 31 C 11.268971 6.623842 13.453292 4.232318 10.823951 32 H 4.950247 4.211136 4.844962 5.688421 6.038123 33 H 3.197899 3.824627 6.131946 4.666690 3.871360 34 H 2.646679 4.615636 5.107841 6.067961 4.137770 35 H 6.411160 4.871916 5.726655 4.901798 6.528287 36 H 6.153642 5.781690 4.315388 6.398602 6.582583 37 H 7.009774 4.634395 5.932514 5.354960 7.593358 38 H 3.677002 5.670886 5.123914 5.636896 3.138651 39 H 4.687380 7.285904 3.372849 7.435451 4.275810 40 H 5.059318 8.515704 2.162761 9.990767 6.337131 41 H 5.779079 9.440016 2.145572 9.850986 5.538658 42 H 1.081144 6.945258 5.176467 8.215637 3.150730 43 H 7.614840 1.080596 9.826473 2.948715 8.470999 44 H 3.136871 8.480014 6.223240 8.510775 1.081498 45 H 8.942384 2.727344 11.341559 2.165877 9.362315 46 H 7.479934 4.044897 8.891461 2.147419 7.156025 47 H 10.703504 5.067723 13.198258 3.408812 10.743220 48 H 9.535063 5.902240 11.182561 3.410022 8.901885 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141466 8.078545 7.521070 8.394645 33 H 5.707915 5.028345 6.822370 6.262847 7.067357 34 H 7.066019 6.564320 8.294482 7.870212 8.655798 35 H 6.256886 4.668141 7.194348 5.858253 7.028487 36 H 7.707899 6.349593 8.765006 7.592247 8.719499 37 H 6.543153 5.512432 7.634133 6.767534 7.736750 38 H 6.934135 5.335487 7.797973 6.410993 7.574419 39 H 8.812260 7.056628 9.703352 8.133871 9.406229 40 H 11.149396 10.264006 12.389979 11.596263 12.600464 41 H 11.223369 9.518527 12.161472 10.600358 11.882890 42 H 9.150957 8.588436 10.278353 9.779168 10.570140 43 H 2.916671 4.325234 4.253689 5.325341 5.300321 44 H 9.581289 8.231422 10.303990 9.056141 10.066745 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387519 3.251303 0.000000 34 H 10.019305 2.606009 1.778809 0.000000 35 H 8.269334 3.059451 4.267544 4.749930 0.000000 36 H 9.998146 2.496626 4.717016 4.526609 1.776005 37 H 9.044156 2.473664 4.855105 4.877537 1.774104 38 H 8.744756 4.034321 2.601601 3.461029 3.493570 39 H 10.556962 4.320252 4.530259 4.581014 3.546728 40 H 13.959461 4.494256 6.149639 4.650775 6.436849 41 H 13.029530 5.807208 6.601972 6.115736 5.556069 42 H 11.845510 4.914973 3.579817 2.546501 6.846849 43 H 6.634569 5.142897 4.666858 5.398419 5.927474 44 H 11.051119 6.969050 4.766479 5.190001 7.122777 45 H 4.580783 6.844819 5.863145 7.048871 6.739110 46 H 4.596370 5.574224 4.595041 6.094936 3.779694 47 H 2.676302 8.956376 7.684095 9.112685 8.223828 48 H 2.676193 8.049179 6.786299 8.418506 6.057703 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713257 2.411311 0.000000 40 H 4.929328 6.131447 6.056198 4.951083 0.000000 41 H 4.522243 6.289251 4.767694 2.498410 4.300651 42 H 6.420072 7.187048 4.508346 5.357638 4.703169 43 H 6.815523 5.592640 6.667326 8.347179 9.355424 44 H 7.266689 8.339096 3.662641 4.659943 7.155296 45 H 8.033944 6.786140 7.429878 9.305706 11.177203 46 H 5.498488 4.863190 4.476358 6.057113 9.519919 47 H 9.759721 8.564826 8.809389 10.753042 13.285386 48 H 7.824535 7.156735 6.530081 8.121806 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485543 7.610399 0.000000 44 H 5.806056 4.167960 9.290771 0.000000 45 H 11.653421 9.142856 2.248907 10.002668 0.000000 46 H 8.511186 8.086866 4.799165 7.546984 4.298550 47 H 13.206595 11.058720 4.699852 11.195306 2.451375 48 H 10.553503 10.223846 6.348142 9.081359 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793690272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3382 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2533 2088. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000481 -0.000003103 -0.000002248 2 9 0.000000307 -0.000002302 -0.000000766 3 9 -0.000000147 0.000001461 -0.000000242 4 8 -0.000000188 0.000001470 0.000000584 5 7 -0.000000042 -0.000001039 0.000003083 6 7 -0.000000063 -0.000000253 -0.000001437 7 7 -0.000000083 0.000000387 0.000003616 8 7 0.000000025 -0.000001209 0.000005302 9 7 -0.000000347 0.000002361 0.000000048 10 6 0.000000010 0.000000023 0.000000119 11 6 0.000000125 -0.000000341 -0.000001665 12 6 0.000000146 -0.000001415 0.000001310 13 6 -0.000000042 0.000000462 -0.000000043 14 6 -0.000000022 0.000001105 -0.000002859 15 6 0.000000067 -0.000001131 -0.000001581 16 6 0.000000060 -0.000000766 -0.000000435 17 6 -0.000000233 0.000002004 0.000000332 18 6 0.000000277 -0.000001209 -0.000001319 19 6 0.000000080 -0.000000447 -0.000000532 20 6 -0.000000312 0.000002367 0.000000257 21 6 0.000000019 -0.000001765 0.000003797 22 6 0.000000365 -0.000002878 -0.000001749 23 6 -0.000000128 0.000001135 -0.000000171 24 6 0.000000132 -0.000000452 -0.000001157 25 6 -0.000000289 0.000000311 0.000005159 26 6 0.000000253 -0.000001376 -0.000001210 27 6 -0.000000104 0.000001221 -0.000000828 28 6 0.000000080 -0.000000655 -0.000000927 29 6 -0.000000233 0.000001929 -0.000000427 30 6 -0.000000147 0.000001008 -0.000000526 31 6 -0.000000024 0.000001838 -0.000000315 32 1 0.000000240 -0.000001336 -0.000002150 33 1 0.000000121 -0.000001487 0.000001428 34 1 0.000000261 -0.000002487 0.000000861 35 1 -0.000000166 0.000002072 -0.000002441 36 1 -0.000000087 0.000001589 -0.000002923 37 1 0.000000049 0.000000733 -0.000004111 38 1 -0.000000251 0.000001568 0.000001805 39 1 -0.000000355 0.000002963 0.000000636 40 1 0.000000198 -0.000001418 -0.000000862 41 1 -0.000000437 0.000003605 0.000000509 42 1 0.000000262 -0.000003010 0.000003390 43 1 0.000000520 -0.000003828 -0.000002013 44 1 -0.000000335 0.000001191 0.000006070 45 1 0.000000357 -0.000002670 -0.000001559 46 1 -0.000000223 0.000001905 -0.000000651 47 1 0.000000196 -0.000001368 -0.000001034 48 1 -0.000000372 0.000003239 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000029 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= 3.18D-12 DEPred=-2.46D-11 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.44078769D-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: 0.66236 0.33764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001199 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 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1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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0.00596 D25 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D26 0.00680 0.00000 -0.00000 0.00000 0.00000 0.00680 D27 3.14123 0.00000 0.00000 -0.00000 -0.00000 3.14123 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 -0.00000 0.00000 0.00000 -0.92507 D31 1.24619 0.00000 -0.00000 0.00000 0.00000 1.24620 D32 -2.98929 -0.00000 -0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 0.00000 -0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 -0.00000 0.00000 0.00000 -0.82389 D35 1.22381 -0.00000 -0.00000 0.00000 0.00000 1.22381 D36 1.17114 0.00000 -0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 -0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 -0.00000 -0.00000 0.00000 0.00000 -0.89308 D39 1.15736 0.00000 0.00000 -0.00000 0.00000 1.15736 D40 -0.92727 0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 0.00000 0.00000 -3.07514 D43 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0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12379 -0.00000 -0.00001 -0.00001 -0.00002 -3.12381 D90 0.01808 -0.00000 -0.00001 -0.00000 -0.00002 0.01806 D91 0.01640 -0.00000 -0.00002 -0.00000 -0.00002 0.01638 D92 -3.12491 -0.00000 -0.00002 -0.00000 -0.00002 -3.12493 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.782801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712717 2.562053 2 9 0 -3.569345 -1.145719 1.730536 3 9 0 -7.009918 -1.112719 -1.440174 4 8 0 -0.873817 0.292697 -1.257330 5 7 0 -2.132560 2.040585 0.733033 6 7 0 1.550754 -1.017043 0.228918 7 7 0 -1.825374 2.744015 -0.379293 8 7 0 -3.487094 3.761017 0.754736 9 7 0 8.663333 0.924532 -1.671492 10 6 0 -1.561682 -0.208902 -0.138295 11 6 0 -0.886403 -1.561304 0.255632 12 6 0 -1.439521 0.801499 1.027116 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805044 -2.512132 -0.941758 15 6 0 0.478818 -1.382251 0.865495 16 6 0 -3.969024 -0.908908 0.460810 17 6 0 -3.519363 -0.240497 -1.770140 18 6 0 2.652608 -0.967573 1.054373 19 6 0 -5.304028 -1.136681 0.169132 20 6 0 -4.850819 -0.454916 -2.114220 21 6 0 -3.124132 2.658667 1.393084 22 6 0 2.404561 -1.314498 2.360299 23 6 0 -5.722121 -0.899994 -1.132122 24 6 0 3.949586 -0.565400 0.490617 25 6 0 -2.667985 3.763307 -0.322849 26 6 0 5.112975 -0.515779 1.274683 27 6 0 4.036590 -0.219784 -0.866607 28 6 0 6.325370 -0.133869 0.724840 29 6 0 5.244025 0.163723 -1.428405 30 6 0 6.398418 0.209051 -0.633946 31 6 0 7.646706 0.603380 -1.205784 32 1 0 -1.526324 -2.011771 1.020289 33 1 0 -0.381745 1.026957 1.184773 34 1 0 -1.860921 0.400206 1.948569 35 1 0 -0.152375 -2.098494 -1.711923 36 1 0 -1.796670 -2.676620 -1.370952 37 1 0 -0.403203 -3.478134 -0.625127 38 1 0 -1.073606 1.247778 -1.313406 39 1 0 -2.815781 0.099189 -2.521703 40 1 0 -5.988854 -1.485969 0.932586 41 1 0 -5.210553 -0.283219 -3.122440 42 1 0 -3.537375 2.281075 2.318031 43 1 0 3.087669 -1.359728 3.196364 44 1 0 -2.682494 4.530212 -1.085269 45 1 0 5.078437 -0.778155 2.326770 46 1 0 3.139430 -0.256367 -1.473958 47 1 0 7.217691 -0.099635 1.340647 48 1 0 5.299225 0.428859 -2.478923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074693 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813525 7 N 5.929262 4.756348 6.548233 2.772250 1.351461 8 N 7.155204 5.003500 6.401658 4.786113 2.189777 9 N 9.352502 12.864608 15.806792 9.567025 11.116592 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660827 21 C 5.958091 3.845184 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139851 5.872823 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141734 5.201622 6.621362 25 C 7.071413 5.396978 6.623928 4.017142 2.090296 26 C 4.702048 8.717069 12.437496 6.550297 7.702347 27 C 4.977345 8.090287 11.097371 4.952514 6.762139 28 C 6.077176 9.997032 13.545307 7.479255 8.732978 29 C 6.294782 9.453520 12.320250 6.121592 7.912549 30 C 6.766916 10.333561 13.497428 7.299384 8.831803 31 C 8.191442 11.725234 14.758609 8.526341 10.072667 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269218 3.896045 7.443200 2.597141 2.072888 34 H 3.415767 2.314332 6.347022 3.356147 2.059651 35 H 4.385583 4.943074 6.933360 2.538686 5.199126 36 H 4.784628 3.886549 5.443209 3.111496 5.176060 37 H 3.822171 4.584077 7.064571 3.852314 5.940668 38 H 5.207308 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865792 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185407 6.699322 44 H 8.004496 6.397769 7.120058 4.610581 3.131596 45 H 4.432604 8.676101 12.666101 7.030065 7.904668 46 H 4.910275 7.487816 10.185467 4.056421 6.159600 47 H 6.775011 10.844651 14.532177 8.507403 9.611293 48 H 7.118726 9.942353 12.448714 6.294226 8.255044 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723492 12.710827 0.000000 10 C 3.236540 2.974447 4.501664 10.401264 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457786 1.547261 13 C 4.676624 3.424646 4.417044 11.843398 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317969 4.703919 12.941587 2.577641 17 C 5.505029 3.702886 4.731613 12.238672 2.548809 18 C 1.377645 5.990293 7.755340 6.865801 4.445028 19 C 6.856086 5.240382 5.256580 14.238106 3.867873 20 C 6.840059 4.732488 5.278707 13.591585 3.844895 21 C 6.059759 2.198949 1.324540 12.302161 3.606844 22 C 2.315221 6.470645 7.940421 7.774370 4.816264 23 C 7.400057 5.387967 5.502781 14.510724 4.332961 24 C 2.454968 6.712611 8.607664 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759093 4.127519 26 C 3.746239 7.842358 9.618863 4.833165 6.829474 27 C 2.831109 6.586668 8.664950 4.833637 5.645459 28 C 4.880871 8.714124 10.557249 3.511223 7.934496 29 C 4.216774 7.598352 9.692218 3.511351 6.936922 30 C 5.074218 8.609393 10.595672 2.591959 7.986460 31 C 6.468754 9.746061 11.737795 1.163423 9.305576 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485894 2.161044 34 H 4.074963 3.303581 3.919787 11.141799 2.194439 35 H 2.799473 5.293838 7.179041 9.319712 2.834256 36 H 4.064360 5.510671 6.987078 11.066629 2.768446 37 H 3.256425 6.387342 7.988724 10.133135 3.502421 38 H 3.794133 1.917406 4.051976 9.748882 1.934172 39 H 5.280011 3.544846 4.959305 11.540109 2.710778 40 H 7.586878 6.078516 5.815608 15.075752 4.730490 41 H 7.581911 5.305510 5.861625 14.001736 4.714329 42 H 6.413348 3.228129 2.153288 12.907896 4.017075 43 H 3.359356 7.332395 8.683956 7.746089 5.836164 44 H 7.100670 2.103225 2.150503 11.919412 4.961067 45 H 4.111277 8.209206 9.820575 5.633535 7.105756 46 H 2.449961 5.903377 8.063329 5.652172 4.887402 47 H 5.847372 9.634395 11.394752 3.494535 8.903741 48 H 4.845006 7.779994 9.937769 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749408 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943060 5.585582 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239463 6.575312 6.147463 26 C 6.174473 6.688177 8.337499 6.627291 4.732190 27 C 5.224457 5.883621 7.089646 5.357418 4.124227 28 C 7.366641 7.826866 9.445987 7.699123 5.980002 29 C 6.587401 7.148856 8.359970 6.632365 5.509920 30 C 7.549446 8.033892 9.461549 7.706456 6.310486 31 C 8.923875 9.358666 10.762280 9.011560 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654899 4.951985 40 H 5.147712 5.092923 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465527 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831411 8.593212 6.950201 4.863821 46 H 4.571835 5.323650 6.260992 4.574996 3.717461 47 H 8.306027 8.709631 10.421894 8.682960 6.876285 48 H 7.049861 7.605385 8.620304 6.947979 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828987 4.544741 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912883 4.341652 7.251667 5.585754 5.076138 26 C 9.126864 9.157728 2.511187 10.493889 10.524521 27 C 8.144126 7.609811 2.482894 9.442489 8.977631 28 C 10.326905 10.156528 3.780587 11.685775 11.535620 29 C 9.465725 8.779359 3.762906 10.747307 10.137008 30 C 10.484855 9.992768 4.273870 11.806912 11.365624 31 C 11.831726 11.212124 5.702387 13.139243 12.575109 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800244 4.169340 5.116344 35 H 4.550021 3.846056 4.098695 5.568032 4.993852 36 H 3.346532 3.010268 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296698 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103973 4.406799 5.371743 43 H 7.581781 8.340965 2.220628 8.923814 9.593777 44 H 5.799099 4.891734 7.954057 6.368645 5.532800 45 H 9.238801 9.539177 2.745819 10.610349 10.881957 46 H 7.395895 6.665395 2.671192 8.646773 8.018319 47 H 11.250406 11.179498 4.655670 12.619087 12.558315 48 H 9.814892 8.872311 4.630204 11.040475 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826017 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632853 7.949320 0.000000 26 C 8.828423 3.025231 11.105838 1.403814 9.022529 27 C 8.041618 3.778206 9.785991 1.403238 7.817417 28 C 9.876128 4.409236 12.213816 2.425990 9.857286 29 C 9.176688 4.960038 11.021599 2.426899 8.762372 30 C 10.039344 5.218966 12.181364 2.803782 9.743162 31 C 11.268951 6.623843 13.453293 4.232318 10.823935 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824627 6.131946 4.666678 3.871360 34 H 2.646680 4.615633 5.107841 6.067950 4.137770 35 H 6.411161 4.871915 5.726660 4.901801 6.528287 36 H 6.153644 5.781691 4.315392 6.398606 6.582581 37 H 7.009775 4.634395 5.932515 5.354968 7.593357 38 H 3.677002 5.670891 5.123912 5.636894 3.138651 39 H 4.687383 7.285906 3.372849 7.435452 4.275811 40 H 5.059318 8.515701 2.162760 9.990765 6.337127 41 H 5.779083 9.440017 2.145572 9.850988 5.538657 42 H 1.081144 6.945252 5.176472 8.215622 3.150730 43 H 7.614840 1.080596 9.826471 2.948715 8.471004 44 H 3.136871 8.480018 6.223235 8.510768 1.081498 45 H 8.942351 2.727344 11.341553 2.165877 9.362287 46 H 7.479943 4.044898 8.891467 2.147419 7.156039 47 H 10.703471 5.067723 13.198254 3.408812 10.743191 48 H 9.535063 5.902241 11.182567 3.410022 8.901890 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707895 5.028340 6.822350 6.262840 7.067342 34 H 7.066001 6.564315 8.294463 7.870206 8.655785 35 H 6.256893 4.668141 7.194356 5.858255 7.028492 36 H 7.707906 6.349593 8.765014 7.592248 8.719504 37 H 6.543167 5.512433 7.634148 6.767537 7.736760 38 H 6.934127 5.335492 7.797964 6.410996 7.574415 39 H 8.812259 7.056634 9.703350 8.133876 9.406230 40 H 11.149390 10.264007 12.389974 11.596264 12.600461 41 H 11.223368 9.518532 12.161472 10.600364 11.882893 42 H 9.150930 8.588432 10.278325 9.779159 10.570120 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581270 8.231425 10.303969 9.056140 10.066732 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387503 3.251305 0.000000 34 H 10.019291 2.606011 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749929 0.000000 36 H 9.998151 2.496627 4.717015 4.526611 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744751 4.034321 2.601602 3.461029 3.493569 39 H 10.556964 4.320250 4.530259 4.581015 3.546729 40 H 13.959459 4.494255 6.149639 4.650775 6.436854 41 H 13.029533 5.807206 6.601972 6.115737 5.556073 42 H 11.845488 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666861 5.398416 5.927473 44 H 11.051104 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863120 7.048848 6.739119 46 H 4.596370 5.574224 4.595046 6.094939 3.779688 47 H 2.676302 8.956378 7.684071 9.112662 8.223837 48 H 2.676193 8.049179 6.786296 8.418504 6.057702 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929335 6.131450 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300650 42 H 6.420077 7.187050 4.508346 5.357644 4.703172 43 H 6.815522 5.592639 6.667332 8.347182 9.355420 44 H 7.266686 8.339095 3.662641 4.659943 7.155291 45 H 8.033953 6.786159 7.429866 9.305702 11.177194 46 H 5.498483 4.863183 4.476372 6.057122 9.519923 47 H 9.759730 8.564844 8.809378 10.753039 13.285378 48 H 7.824534 7.156734 6.530087 8.121813 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485544 7.610395 0.000000 44 H 5.806054 4.167960 9.290778 0.000000 45 H 11.653418 9.142821 2.248906 10.002640 0.000000 46 H 8.511194 8.086873 4.799165 7.547000 4.298551 47 H 13.206593 11.058685 4.699852 11.195277 2.451375 48 H 10.553512 10.223844 6.348142 9.081366 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795498353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000476 -0.000003142 -0.000002097 2 9 0.000000290 -0.000002301 -0.000000782 3 9 -0.000000160 0.000001460 -0.000000254 4 8 -0.000000192 0.000001482 0.000000610 5 7 -0.000000014 -0.000001016 0.000002925 6 7 0.000000071 -0.000000230 -0.000001486 7 7 -0.000000169 0.000000389 0.000003746 8 7 -0.000000058 -0.000001122 0.000005221 9 7 -0.000000325 0.000002381 0.000000038 10 6 -0.000000003 0.000000116 0.000000056 11 6 0.000000165 -0.000000402 -0.000001672 12 6 0.000000127 -0.000001357 0.000001301 13 6 -0.000000049 0.000000417 0.000000042 14 6 -0.000000042 0.000001101 -0.000002855 15 6 0.000000153 -0.000001061 -0.000001548 16 6 0.000000105 -0.000000751 -0.000000455 17 6 -0.000000270 0.000002018 0.000000287 18 6 0.000000288 -0.000001223 -0.000001360 19 6 0.000000055 -0.000000451 -0.000000535 20 6 -0.000000270 0.000002380 0.000000248 21 6 0.000000089 -0.000001856 0.000003870 22 6 0.000000285 -0.000002832 -0.000001872 23 6 -0.000000127 0.000001117 -0.000000149 24 6 0.000000069 -0.000000464 -0.000001184 25 6 -0.000000175 0.000000268 0.000005131 26 6 0.000000197 -0.000001391 -0.000001232 27 6 -0.000000140 0.000001201 -0.000000694 28 6 0.000000098 -0.000000685 -0.000000869 29 6 -0.000000292 0.000001959 -0.000000499 30 6 -0.000000209 0.000000980 -0.000000478 31 6 0.000000024 0.000001834 -0.000000341 32 1 0.000000229 -0.000001344 -0.000002151 33 1 0.000000125 -0.000001496 0.000001441 34 1 0.000000259 -0.000002495 0.000000875 35 1 -0.000000160 0.000002069 -0.000002448 36 1 -0.000000082 0.000001583 -0.000002922 37 1 0.000000055 0.000000723 -0.000004111 38 1 -0.000000235 0.000001548 0.000001806 39 1 -0.000000374 0.000002963 0.000000645 40 1 0.000000195 -0.000001421 -0.000000852 41 1 -0.000000432 0.000003602 0.000000514 42 1 0.000000235 -0.000003039 0.000003437 43 1 0.000000510 -0.000003829 -0.000002011 44 1 -0.000000339 0.000001201 0.000006070 45 1 0.000000362 -0.000002690 -0.000001593 46 1 -0.000000197 0.000001933 -0.000000650 47 1 0.000000217 -0.000001386 -0.000001040 48 1 -0.000000367 0.000003258 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 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= -4.41D-11 DEPred=-3.78D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-8.17125154D-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: 0.48095 0.51905 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 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0.00000 0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-2.385824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712709 2.562056 2 9 0 -3.569346 -1.145720 1.730535 3 9 0 -7.009916 -1.112724 -1.440177 4 8 0 -0.873816 0.292699 -1.257328 5 7 0 -2.132563 2.040586 0.733033 6 7 0 1.550755 -1.017042 0.228919 7 7 0 -1.825376 2.744017 -0.379292 8 7 0 -3.487100 3.761016 0.754734 9 7 0 8.663335 0.924524 -1.671496 10 6 0 -1.561682 -0.208901 -0.138294 11 6 0 -0.886402 -1.561302 0.255634 12 6 0 -1.439524 0.801500 1.027118 13 6 0 -3.038333 -0.457154 -0.476494 14 6 0 -0.805042 -2.512131 -0.941755 15 6 0 0.478818 -1.382247 0.865498 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519361 -0.240498 -1.770141 18 6 0 2.652608 -0.967571 1.054374 19 6 0 -5.304027 -1.136684 0.169130 20 6 0 -4.850817 -0.454918 -2.114221 21 6 0 -3.124137 2.658667 1.393082 22 6 0 2.404561 -1.314492 2.360301 23 6 0 -5.722120 -0.899997 -1.132124 24 6 0 3.949587 -0.565400 0.490618 25 6 0 -2.667989 3.763307 -0.322850 26 6 0 5.112978 -0.515788 1.274680 27 6 0 4.036589 -0.219776 -0.866605 28 6 0 6.325374 -0.133881 0.724836 29 6 0 5.244024 0.163729 -1.428404 30 6 0 6.398420 0.209047 -0.633948 31 6 0 7.646707 0.603375 -1.205787 32 1 0 -1.526323 -2.011769 1.020291 33 1 0 -0.381748 1.026960 1.184775 34 1 0 -1.860924 0.400207 1.948570 35 1 0 -0.152374 -2.098493 -1.711920 36 1 0 -1.796668 -2.676620 -1.370949 37 1 0 -0.403200 -3.478132 -0.625123 38 1 0 -1.073606 1.247780 -1.313404 39 1 0 -2.815780 0.099190 -2.521703 40 1 0 -5.988853 -1.485972 0.932583 41 1 0 -5.210551 -0.283221 -3.122442 42 1 0 -3.537382 2.281073 2.318028 43 1 0 3.087669 -1.359719 3.196366 44 1 0 -2.682497 4.530213 -1.085270 45 1 0 5.078442 -0.778172 2.326765 46 1 0 3.139427 -0.256351 -1.473953 47 1 0 7.217697 -0.099655 1.340641 48 1 0 5.299223 0.428871 -2.478921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074691 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130958 4.813528 7 N 5.929259 4.756348 6.548235 2.772250 1.351461 8 N 7.155202 5.003500 6.401657 4.786113 2.189776 9 N 9.352502 12.864610 15.806792 9.567026 11.116599 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671440 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661284 19 C 6.536952 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139850 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141734 5.201622 6.621366 25 C 7.071410 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717073 12.437497 6.550299 7.702357 27 C 4.977345 8.090287 11.097369 4.952512 6.762138 28 C 6.077176 9.997036 13.545308 7.479257 8.732988 29 C 6.294782 9.453520 12.320248 6.121590 7.912550 30 C 6.766916 10.333563 13.497427 7.299385 8.831808 31 C 8.191442 11.725236 14.758609 8.526342 10.072673 32 H 2.767060 2.329899 6.077169 3.305130 4.107508 33 H 3.269215 3.896046 7.443201 2.597141 2.072888 34 H 3.415765 2.314332 6.347022 3.356147 2.059651 35 H 4.385584 4.943073 6.933358 2.538686 5.199127 36 H 4.784629 3.886547 5.443208 3.111498 5.176060 37 H 3.822173 4.584076 7.064571 3.852314 5.940668 38 H 5.207306 4.606856 6.389666 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476935 6.140070 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185405 6.699321 44 H 8.004493 6.397770 7.120059 4.610581 3.131596 45 H 4.432605 8.676106 12.666103 7.030069 7.904681 46 H 4.910275 7.487814 10.185464 4.056415 6.159593 47 H 6.775011 10.844656 14.532179 8.507407 9.611305 48 H 7.118726 9.942352 12.448710 6.294223 8.255042 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963211 2.254248 0.000000 9 N 7.613807 10.723497 12.710836 0.000000 10 C 3.236541 2.974447 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589705 2.429041 3.609086 10.457791 1.547261 13 C 4.676624 3.424647 4.417043 11.843399 1.535092 14 C 3.025814 5.383728 7.030212 10.099173 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317970 4.703919 12.941588 2.577641 17 C 5.505029 3.702887 4.731612 12.238672 2.548810 18 C 1.377645 5.990294 7.755343 6.865801 4.445029 19 C 6.856087 5.240383 5.256579 14.238107 3.867873 20 C 6.840059 4.732489 5.278706 13.591584 3.844895 21 C 6.059763 2.198949 1.324540 12.302170 3.606844 22 C 2.315221 6.470643 7.940422 7.774370 4.816263 23 C 7.400057 5.387968 5.502780 14.510723 4.332961 24 C 2.454967 6.712614 8.607668 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759100 4.127519 26 C 3.746239 7.842366 9.618874 4.833166 6.829478 27 C 2.831109 6.586666 8.664949 4.833638 5.645457 28 C 4.880870 8.714133 10.557261 3.511223 7.934499 29 C 4.216774 7.598351 9.692218 3.511351 6.936921 30 C 5.074218 8.609398 10.595679 2.591960 7.986462 31 C 6.468754 9.746066 11.737803 1.163423 9.305577 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970887 2.734713 4.159713 9.485900 2.161044 34 H 4.074965 3.303581 3.919787 11.141804 2.194439 35 H 2.799472 5.293839 7.179041 9.319710 2.834255 36 H 4.064359 5.510672 6.987078 11.066627 2.768446 37 H 3.256423 6.387343 7.988724 10.133130 3.502421 38 H 3.794134 1.917406 4.051976 9.748884 1.934172 39 H 5.280011 3.544846 4.959303 11.540108 2.710778 40 H 7.586879 6.078517 5.815608 15.075753 4.730490 41 H 7.581910 5.305511 5.861624 14.001735 4.714329 42 H 6.413351 3.228129 2.153288 12.907905 4.017074 43 H 3.359356 7.332393 8.683955 7.746090 5.836164 44 H 7.100672 2.103225 2.150503 11.919419 4.961067 45 H 4.111276 8.209218 9.820592 5.633535 7.105761 46 H 2.449960 5.903368 8.063321 5.652172 4.887398 47 H 5.847372 9.634407 11.394768 3.494536 8.903745 48 H 4.845005 7.779990 9.937765 3.494976 7.277176 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585585 7.055357 5.333663 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688185 8.337501 6.627287 4.732190 27 C 5.224457 5.883621 7.089644 5.357418 4.124227 28 C 7.366641 7.826873 9.445989 7.699119 5.980001 29 C 6.587400 7.148856 8.359968 6.632365 5.509920 30 C 7.549445 8.033896 9.461550 7.706453 6.310486 31 C 8.923875 9.358670 10.762281 9.011557 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831422 8.593216 6.950196 4.863820 46 H 4.571834 5.323645 6.260988 4.574999 3.717460 47 H 8.306026 8.709641 10.421897 8.682956 6.876285 48 H 7.049861 7.605383 8.620301 6.947980 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828990 4.544740 4.997701 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912884 4.341652 7.251669 5.585755 5.076138 26 C 9.126867 9.157729 2.511187 10.493891 10.524522 27 C 8.144125 7.609808 2.482893 9.442488 8.977629 28 C 10.326907 10.156529 3.780587 11.685777 11.535621 29 C 9.465724 8.779357 3.762906 10.747305 10.137006 30 C 10.484856 9.992768 4.273870 11.806913 11.365623 31 C 11.831727 11.212123 5.702387 13.139244 12.575109 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121860 4.800247 4.169340 5.116344 35 H 4.550020 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103977 4.406797 5.371741 43 H 7.581782 8.340965 2.220628 8.923814 9.593777 44 H 5.799100 4.891735 7.954058 6.368646 5.532801 45 H 9.238805 9.539180 2.745818 10.610353 10.881959 46 H 7.395892 6.665391 2.671192 8.646770 8.018315 47 H 11.250410 11.179500 4.655670 12.619090 12.558316 48 H 9.814890 8.872308 4.630204 11.040473 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078412 8.855042 0.000000 24 C 7.826022 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632854 7.949324 0.000000 26 C 8.828434 3.025231 11.105839 1.403814 9.022539 27 C 8.041617 3.778206 9.785989 1.403238 7.817415 28 C 9.876139 4.409236 12.213817 2.425990 9.857297 29 C 9.176689 4.960038 11.021597 2.426899 8.762372 30 C 10.039351 5.218966 12.181364 2.803782 9.743167 31 C 11.268959 6.623843 13.453293 4.232318 10.823942 32 H 4.950247 4.211136 4.844960 5.688421 6.038123 33 H 3.197899 3.824627 6.131946 4.666683 3.871360 34 H 2.646679 4.615634 5.107841 6.067954 4.137770 35 H 6.411161 4.871916 5.726659 4.901799 6.528287 36 H 6.153643 5.781690 4.315391 6.398604 6.582581 37 H 7.009775 4.634395 5.932515 5.354964 7.593357 38 H 3.677002 5.670889 5.123913 5.636895 3.138651 39 H 4.687382 7.285905 3.372849 7.435452 4.275811 40 H 5.059317 8.515702 2.162760 9.990765 6.337128 41 H 5.779081 9.440016 2.145572 9.850987 5.538657 42 H 1.081144 6.945254 5.176470 8.215628 3.150730 43 H 7.614840 1.080596 9.826472 2.948716 8.471002 44 H 3.136871 8.480017 6.223237 8.510771 1.081498 45 H 8.942367 2.727344 11.341556 2.165877 9.362301 46 H 7.479937 4.044897 8.891464 2.147419 7.156030 47 H 10.703486 5.067723 13.198256 3.408812 10.743205 48 H 9.535061 5.902241 11.182564 3.410022 8.901885 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707904 5.028340 6.822359 6.262841 7.067348 34 H 7.066009 6.564316 8.294471 7.870207 8.655790 35 H 6.256890 4.668141 7.194352 5.858254 7.028490 36 H 7.707902 6.349593 8.765010 7.592248 8.719502 37 H 6.543161 5.512433 7.634141 6.767537 7.736756 38 H 6.934131 5.335488 7.797968 6.410993 7.574417 39 H 8.812260 7.056631 9.703351 8.133874 9.406230 40 H 11.149392 10.264006 12.389976 11.596263 12.600462 41 H 11.223369 9.518530 12.161472 10.600361 11.882892 42 H 9.150942 8.588432 10.278337 9.779161 10.570128 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581280 8.231422 10.303979 9.056139 10.066738 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387509 3.251304 0.000000 34 H 10.019296 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496627 4.717015 4.526610 1.776005 37 H 9.044163 2.473664 4.855105 4.877537 1.774104 38 H 8.744753 4.034321 2.601601 3.461029 3.493569 39 H 10.556964 4.320251 4.530259 4.581015 3.546729 40 H 13.959460 4.494255 6.149639 4.650775 6.436852 41 H 13.029532 5.807207 6.601972 6.115736 5.556071 42 H 11.845497 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666860 5.398417 5.927474 44 H 11.051111 6.969049 4.766480 5.190001 7.122777 45 H 4.580784 6.844820 5.863132 7.048859 6.739115 46 H 4.596370 5.574224 4.595041 6.094936 3.779692 47 H 2.676302 8.956377 7.684082 9.112672 8.223833 48 H 2.676193 8.049179 6.786295 8.418503 6.057703 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187049 4.508346 5.357641 4.703170 43 H 6.815522 5.592640 6.667330 8.347181 9.355421 44 H 7.266687 8.339095 3.662641 4.659943 7.155292 45 H 8.033949 6.786150 7.429872 9.305705 11.177198 46 H 5.498486 4.863187 4.476364 6.057118 9.519921 47 H 9.759726 8.564835 8.809383 10.753041 13.285381 48 H 7.824535 7.156736 6.530083 8.121809 11.946784 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806055 4.167960 9.290775 0.000000 45 H 11.653420 9.142837 2.248907 10.002655 0.000000 46 H 8.511190 8.086867 4.799165 7.546991 4.298550 47 H 13.206594 11.058701 4.699852 11.195291 2.451375 48 H 10.553508 10.223842 6.348142 9.081360 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794906053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2814 2624. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000471 -0.000003137 -0.000002150 2 9 0.000000295 -0.000002301 -0.000000782 3 9 -0.000000152 0.000001462 -0.000000248 4 8 -0.000000191 0.000001483 0.000000598 5 7 0.000000053 -0.000001050 0.000002926 6 7 0.000000025 -0.000000226 -0.000001427 7 7 -0.000000189 0.000000366 0.000003762 8 7 -0.000000023 -0.000001066 0.000005204 9 7 -0.000000291 0.000002389 0.000000022 10 6 0.000000001 0.000000085 0.000000089 11 6 0.000000133 -0.000000373 -0.000001671 12 6 0.000000110 -0.000001343 0.000001309 13 6 -0.000000043 0.000000432 0.000000003 14 6 -0.000000034 0.000001100 -0.000002856 15 6 0.000000141 -0.000001093 -0.000001591 16 6 0.000000090 -0.000000764 -0.000000427 17 6 -0.000000263 0.000002009 0.000000297 18 6 0.000000254 -0.000001225 -0.000001347 19 6 0.000000064 -0.000000447 -0.000000538 20 6 -0.000000288 0.000002374 0.000000256 21 6 0.000000090 -0.000001854 0.000003820 22 6 0.000000347 -0.000002843 -0.000001846 23 6 -0.000000128 0.000001132 -0.000000166 24 6 0.000000086 -0.000000468 -0.000001163 25 6 -0.000000233 0.000000265 0.000005158 26 6 0.000000245 -0.000001376 -0.000001244 27 6 -0.000000109 0.000001215 -0.000000758 28 6 0.000000111 -0.000000648 -0.000000986 29 6 -0.000000181 0.000001954 -0.000000422 30 6 -0.000000122 0.000001011 -0.000000515 31 6 -0.000000201 0.000001772 -0.000000237 32 1 0.000000225 -0.000001342 -0.000002148 33 1 0.000000123 -0.000001500 0.000001433 34 1 0.000000261 -0.000002500 0.000000874 35 1 -0.000000158 0.000002076 -0.000002449 36 1 -0.000000091 0.000001587 -0.000002924 37 1 0.000000053 0.000000726 -0.000004109 38 1 -0.000000242 0.000001548 0.000001806 39 1 -0.000000361 0.000002960 0.000000640 40 1 0.000000196 -0.000001417 -0.000000854 41 1 -0.000000433 0.000003601 0.000000514 42 1 0.000000231 -0.000003034 0.000003454 43 1 0.000000515 -0.000003831 -0.000002012 44 1 -0.000000342 0.000001192 0.000006078 45 1 0.000000355 -0.000002676 -0.000001564 46 1 -0.000000210 0.000001909 -0.000000652 47 1 0.000000184 -0.000001370 -0.000001043 48 1 -0.000000374 0.000003238 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001643 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 0.000000013 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 DE= 3.91D-11 DEPred=-2.39D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.46376850D-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: 0.75800 0.24200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 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-0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000006 0.000004 NO Predicted change in Energy=-6.217823D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712721 2.562053 2 9 0 -3.569345 -1.145716 1.730537 3 9 0 -7.009919 -1.112718 -1.440171 4 8 0 -0.873817 0.292693 -1.257331 5 7 0 -2.132557 2.040585 0.733029 6 7 0 1.550753 -1.017044 0.228919 7 7 0 -1.825371 2.744014 -0.379298 8 7 0 -3.487090 3.761019 0.754731 9 7 0 8.663330 0.924540 -1.671491 10 6 0 -1.561682 -0.208904 -0.138296 11 6 0 -0.886404 -1.561305 0.255633 12 6 0 -1.439520 0.801498 1.027114 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805045 -2.512135 -0.941756 15 6 0 0.478817 -1.382253 0.865496 16 6 0 -3.969024 -0.908907 0.460811 17 6 0 -3.519363 -0.240499 -1.770140 18 6 0 2.652607 -0.967575 1.054374 19 6 0 -5.304028 -1.136679 0.169135 20 6 0 -4.850819 -0.454918 -2.114219 21 6 0 -3.124128 2.658670 1.393080 22 6 0 2.404560 -1.314501 2.360299 23 6 0 -5.722122 -0.899993 -1.132120 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667981 3.763307 -0.322855 26 6 0 5.112976 -0.515787 1.274682 27 6 0 4.036586 -0.219775 -0.866604 28 6 0 6.325371 -0.133875 0.724839 29 6 0 5.244021 0.163735 -1.428402 30 6 0 6.398416 0.209055 -0.633945 31 6 0 7.646703 0.603387 -1.205782 32 1 0 -1.526325 -2.011771 1.020290 33 1 0 -0.381743 1.026956 1.184771 34 1 0 -1.860920 0.400207 1.948568 35 1 0 -0.152376 -2.098498 -1.711921 36 1 0 -1.796671 -2.676623 -1.370950 37 1 0 -0.403204 -3.478136 -0.625124 38 1 0 -1.073605 1.247775 -1.313408 39 1 0 -2.815782 0.099185 -2.521704 40 1 0 -5.988854 -1.485965 0.932589 41 1 0 -5.210554 -0.283222 -3.122439 42 1 0 -3.537371 2.281079 2.318028 43 1 0 3.087668 -1.359731 3.196364 44 1 0 -2.682489 4.530211 -1.085276 45 1 0 5.078440 -0.778171 2.326766 46 1 0 3.139425 -0.256351 -1.473953 47 1 0 7.217693 -0.099648 1.340644 48 1 0 5.299220 0.428879 -2.478918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074695 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813523 7 N 5.929264 4.756348 6.548234 2.772250 1.351461 8 N 7.155207 5.003500 6.401659 4.786113 2.189776 9 N 9.352502 12.864606 15.806791 9.567022 11.116585 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671444 2.970287 6.386006 2.407819 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958093 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139852 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141734 5.201621 6.621359 25 C 7.071416 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717069 12.437496 6.550298 7.702349 27 C 4.977345 8.090284 11.097369 4.952509 6.762129 28 C 6.077176 9.997032 13.545307 7.479255 8.732978 29 C 6.294782 9.453516 12.320248 6.121587 7.912538 30 C 6.766916 10.333559 13.497427 7.299382 8.831797 31 C 8.191442 11.725232 14.758608 8.526338 10.072660 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269221 3.896045 7.443200 2.597141 2.072888 34 H 3.415769 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943075 6.933362 2.538686 5.199126 36 H 4.784627 3.886550 5.443210 3.111496 5.176060 37 H 3.822169 4.584078 7.064572 3.852313 5.940668 38 H 5.207310 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865794 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185408 6.699323 44 H 8.004498 6.397770 7.120059 4.610581 3.131596 45 H 4.432605 8.676102 12.666102 7.030068 7.904674 46 H 4.910274 7.487811 10.185464 4.056413 6.159585 47 H 6.775011 10.844651 14.532177 8.507405 9.611294 48 H 7.118726 9.942348 12.448711 6.294219 8.255030 6 7 8 9 10 6 N 0.000000 7 N 5.090550 0.000000 8 N 6.963205 2.254247 0.000000 9 N 7.613807 10.723483 12.710817 0.000000 10 C 3.236539 2.974447 4.501665 10.401261 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589700 2.429041 3.609086 10.457781 1.547261 13 C 4.676623 3.424646 4.417045 11.843396 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525704 4.317970 4.703920 12.941584 2.577641 17 C 5.505028 3.702887 4.731614 12.238670 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240382 5.256581 14.238104 3.867873 20 C 6.840059 4.732489 5.278708 13.591583 3.844895 21 C 6.059757 2.198949 1.324540 12.302152 3.606845 22 C 2.315221 6.470646 7.940422 7.774370 4.816264 23 C 7.400057 5.387967 5.502782 14.510722 4.332961 24 C 2.454967 6.712607 8.607660 5.395741 5.558479 25 C 6.399526 1.323683 1.353564 11.759083 4.127519 26 C 3.746239 7.842359 9.618864 4.833166 6.829475 27 C 2.831109 6.586657 8.664938 4.833638 5.645454 28 C 4.880870 8.714124 10.557248 3.511223 7.934496 29 C 4.216774 7.598340 9.692204 3.511351 6.936917 30 C 5.074218 8.609387 10.595664 2.591960 7.986458 31 C 6.468753 9.746053 11.737785 1.163423 9.305573 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970881 2.734713 4.159713 9.485888 2.161044 34 H 4.074961 3.303581 3.919787 11.141794 2.194438 35 H 2.799474 5.293838 7.179041 9.319714 2.834256 36 H 4.064361 5.510671 6.987079 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133138 3.502421 38 H 3.794132 1.917406 4.051976 9.748877 1.934172 39 H 5.280011 3.544846 4.959305 11.540107 2.710778 40 H 7.586878 6.078516 5.815609 15.075751 4.730490 41 H 7.581911 5.305510 5.861626 14.001735 4.714329 42 H 6.413345 3.228129 2.153288 12.907887 4.017075 43 H 3.359356 7.332396 8.683957 7.746090 5.836165 44 H 7.100668 2.103225 2.150503 11.919401 4.961067 45 H 4.111276 8.209213 9.820582 5.633535 7.105759 46 H 2.449960 5.903360 8.063312 5.652172 4.887395 47 H 5.847372 9.634398 11.394754 3.494536 8.903742 48 H 4.845005 7.779977 9.937750 3.494976 7.277173 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688178 8.337499 6.627290 4.732190 27 C 5.224457 5.883613 7.089643 5.357421 4.124227 28 C 7.366641 7.826865 9.445987 7.699122 5.980001 29 C 6.587400 7.148847 8.359966 6.632368 5.509920 30 C 7.549445 8.033887 9.461547 7.706457 6.310486 31 C 8.923875 9.358660 10.762278 9.011561 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711052 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944149 6.408330 5.626688 43 H 4.947907 5.465528 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831416 8.593214 6.950198 4.863821 46 H 4.571834 5.323638 6.260987 4.575001 3.717460 47 H 8.306027 8.709633 10.421895 8.682959 6.876285 48 H 7.049860 7.605374 8.620299 6.947983 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828985 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251666 5.585755 5.076139 26 C 9.126864 9.157729 2.511187 10.493889 10.524522 27 C 8.144123 7.609808 2.482893 9.442486 8.977629 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465722 8.779356 3.762906 10.747304 10.137005 30 C 10.484853 9.992766 4.273870 11.806911 11.365622 31 C 11.831724 11.212122 5.702388 13.139242 12.575108 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846056 4.098696 5.568033 4.993853 36 H 3.346534 3.010269 5.347814 4.128540 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803311 7.103971 4.406800 5.371744 43 H 7.581781 8.340966 2.220628 8.923813 9.593777 44 H 5.799100 4.891735 7.954056 6.368646 5.532801 45 H 9.238803 9.539179 2.745818 10.610351 10.881959 46 H 7.395890 6.665391 2.671192 8.646769 8.018315 47 H 11.250407 11.179499 4.655670 12.619088 12.558315 48 H 9.814888 8.872307 4.630204 11.040472 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826013 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632854 7.949316 0.000000 26 C 8.828424 3.025231 11.105838 1.403814 9.022530 27 C 8.041607 3.778206 9.785989 1.403238 7.817405 28 C 9.876127 4.409236 12.213816 2.425990 9.857285 29 C 9.176676 4.960038 11.021596 2.426899 8.762359 30 C 10.039337 5.218966 12.181363 2.803782 9.743154 31 C 11.268943 6.623843 13.453292 4.232318 10.823926 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666675 3.871360 34 H 2.646680 4.615633 5.107841 6.067947 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634394 5.932516 5.354969 7.593357 38 H 3.677002 5.670892 5.123913 5.636893 3.138651 39 H 4.687384 7.285906 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990764 6.337128 41 H 5.779084 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945253 5.176473 8.215619 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471005 44 H 3.136871 8.480019 6.223237 8.510764 1.081498 45 H 8.942358 2.727344 11.341555 2.165877 9.362294 46 H 7.479928 4.044897 8.891464 2.147419 7.156022 47 H 10.703473 5.067723 13.198255 3.408812 10.743193 48 H 9.535047 5.902241 11.182563 3.410022 8.901871 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707896 5.028331 6.822349 6.262831 7.067337 34 H 7.066002 6.564308 8.294462 7.870199 8.655780 35 H 6.256892 4.668144 7.194355 5.858257 7.028493 36 H 7.707905 6.349595 8.765013 7.592251 8.719505 37 H 6.543166 5.512438 7.634147 6.767543 7.736763 38 H 6.934129 5.335484 7.797964 6.410988 7.574411 39 H 8.812260 7.056631 9.703351 8.133873 9.406229 40 H 11.149390 10.264005 12.389973 11.596261 12.600460 41 H 11.223369 9.518531 12.161472 10.600362 11.882892 42 H 9.150930 8.588421 10.278324 9.779148 10.570113 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581271 8.231413 10.303968 9.056126 10.066724 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387497 3.251305 0.000000 34 H 10.019286 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717014 4.526611 1.776005 37 H 9.044170 2.473664 4.855104 4.877537 1.774104 38 H 8.744747 4.034321 2.601602 3.461029 3.493568 39 H 10.556963 4.320249 4.530260 4.581015 3.546729 40 H 13.959457 4.494255 6.149639 4.650774 6.436855 41 H 13.029532 5.807205 6.601972 6.115737 5.556074 42 H 11.845481 4.914976 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666862 5.398417 5.927472 44 H 11.051094 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863125 7.048852 6.739116 46 H 4.596370 5.574224 4.595032 6.094929 3.779694 47 H 2.676302 8.956377 7.684072 9.112664 8.223836 48 H 2.676193 8.049179 6.786284 8.418494 6.057707 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420078 7.187051 4.508347 5.357644 4.703172 43 H 6.815521 5.592638 6.667333 8.347183 9.355419 44 H 7.266686 8.339095 3.662641 4.659944 7.155292 45 H 8.033951 6.786154 7.429871 9.305705 11.177195 46 H 5.498488 4.863192 4.476359 6.057118 9.519920 47 H 9.759728 8.564841 8.809379 10.753040 13.285378 48 H 7.824538 7.156742 6.530076 8.121808 11.946782 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806055 4.167960 9.290779 0.000000 45 H 11.653420 9.142827 2.248907 10.002648 0.000000 46 H 8.511191 8.086858 4.799165 7.546982 4.298550 47 H 13.206594 11.058687 4.699853 11.195280 2.451375 48 H 10.553509 10.223829 6.348142 9.081346 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796291355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2147 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000476 -0.000003124 -0.000002142 2 9 0.000000292 -0.000002303 -0.000000789 3 9 -0.000000158 0.000001456 -0.000000252 4 8 -0.000000200 0.000001488 0.000000606 5 7 0.000000031 -0.000001008 0.000002887 6 7 0.000000031 -0.000000243 -0.000001438 7 7 -0.000000175 0.000000378 0.000003768 8 7 -0.000000064 -0.000001089 0.000005219 9 7 -0.000000252 0.000002398 0.000000003 10 6 -0.000000006 0.000000100 0.000000059 11 6 0.000000138 -0.000000394 -0.000001669 12 6 0.000000113 -0.000001349 0.000001309 13 6 -0.000000045 0.000000432 0.000000014 14 6 -0.000000039 0.000001100 -0.000002855 15 6 0.000000116 -0.000001089 -0.000001589 16 6 0.000000108 -0.000000755 -0.000000427 17 6 -0.000000262 0.000002012 0.000000300 18 6 0.000000262 -0.000001229 -0.000001349 19 6 0.000000064 -0.000000455 -0.000000530 20 6 -0.000000278 0.000002379 0.000000254 21 6 0.000000079 -0.000001875 0.000003869 22 6 0.000000343 -0.000002833 -0.000001838 23 6 -0.000000125 0.000001129 -0.000000171 24 6 0.000000087 -0.000000460 -0.000001165 25 6 -0.000000180 0.000000245 0.000005139 26 6 0.000000253 -0.000001376 -0.000001233 27 6 -0.000000103 0.000001220 -0.000000760 28 6 0.000000120 -0.000000641 -0.000001019 29 6 -0.000000142 0.000001961 -0.000000412 30 6 -0.000000077 0.000001021 -0.000000550 31 6 -0.000000323 0.000001733 -0.000000181 32 1 0.000000227 -0.000001341 -0.000002149 33 1 0.000000127 -0.000001498 0.000001437 34 1 0.000000258 -0.000002502 0.000000880 35 1 -0.000000157 0.000002074 -0.000002451 36 1 -0.000000085 0.000001586 -0.000002921 37 1 0.000000053 0.000000728 -0.000004108 38 1 -0.000000239 0.000001544 0.000001807 39 1 -0.000000368 0.000002965 0.000000645 40 1 0.000000195 -0.000001422 -0.000000853 41 1 -0.000000434 0.000003603 0.000000516 42 1 0.000000232 -0.000003031 0.000003434 43 1 0.000000514 -0.000003827 -0.000002009 44 1 -0.000000343 0.000001199 0.000006078 45 1 0.000000353 -0.000002684 -0.000001570 46 1 -0.000000212 0.000001921 -0.000000653 47 1 0.000000180 -0.000001384 -0.000001040 48 1 -0.000000385 0.000003238 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000015 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 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.53078330D-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= 5.24893243D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000975 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 0.00000 -0.00000 -0.00000 0.00715 D2 3.12096 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 -0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 -0.00000 -0.00000 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D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00000 -0.00000 1.24620 D32 -2.98929 -0.00000 0.00000 -0.00000 -0.00000 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00000 -0.00000 -2.99515 D34 -0.82389 -0.00000 0.00000 -0.00000 -0.00000 -0.82389 D35 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22381 D36 1.17114 -0.00000 0.00000 -0.00000 -0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00000 -0.00000 -2.94078 D38 -0.89308 -0.00000 0.00000 -0.00000 -0.00000 -0.89308 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04684 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92646 -0.00000 0.00000 -0.00000 -0.00000 1.92645 D64 -1.24649 -0.00000 0.00000 -0.00000 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-3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00000 0.00002 0.00002 -3.12379 D90 0.01807 0.00000 0.00000 0.00002 0.00002 0.01808 D91 0.01639 0.00000 0.00000 0.00002 0.00002 0.01641 D92 -3.12493 0.00000 0.00000 0.00002 0.00002 -3.12491 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-8.696924D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712708 2.562059 2 9 0 -3.569347 -1.145718 1.730536 3 9 0 -7.009915 -1.112726 -1.440179 4 8 0 -0.873815 0.292696 -1.257327 5 7 0 -2.132563 2.040587 0.733030 6 7 0 1.550754 -1.017042 0.228922 7 7 0 -1.825374 2.744016 -0.379295 8 7 0 -3.487099 3.761018 0.754728 9 7 0 8.663331 0.924529 -1.671498 10 6 0 -1.561682 -0.208902 -0.138293 11 6 0 -0.886402 -1.561302 0.255637 12 6 0 -1.439524 0.801501 1.027117 13 6 0 -3.038333 -0.457154 -0.476493 14 6 0 -0.805043 -2.512133 -0.941750 15 6 0 0.478818 -1.382247 0.865501 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519360 -0.240500 -1.770141 18 6 0 2.652608 -0.967571 1.054376 19 6 0 -5.304027 -1.136684 0.169130 20 6 0 -4.850815 -0.454921 -2.114222 21 6 0 -3.124137 2.658669 1.393077 22 6 0 2.404561 -1.314491 2.360303 23 6 0 -5.722119 -0.899998 -1.132125 24 6 0 3.949587 -0.565400 0.490618 25 6 0 -2.667987 3.763307 -0.322855 26 6 0 5.112981 -0.515803 1.274677 27 6 0 4.036584 -0.219761 -0.866600 28 6 0 6.325377 -0.133894 0.724832 29 6 0 5.244019 0.163745 -1.428401 30 6 0 6.398418 0.209049 -0.633948 31 6 0 7.646705 0.603378 -1.205788 32 1 0 -1.526323 -2.011768 1.020295 33 1 0 -0.381748 1.026961 1.184776 34 1 0 -1.860925 0.400210 1.948570 35 1 0 -0.152375 -2.098496 -1.711916 36 1 0 -1.796668 -2.676623 -1.370944 37 1 0 -0.403200 -3.478133 -0.625117 38 1 0 -1.073604 1.247778 -1.313404 39 1 0 -2.815778 0.099186 -2.521703 40 1 0 -5.988854 -1.485972 0.932583 41 1 0 -5.210548 -0.283225 -3.122443 42 1 0 -3.537384 2.281077 2.318023 43 1 0 3.087669 -1.359717 3.196369 44 1 0 -2.682493 4.530212 -1.085276 45 1 0 5.078449 -0.778200 2.326758 46 1 0 3.139420 -0.256326 -1.473945 47 1 0 7.217702 -0.099680 1.340632 48 1 0 5.299214 0.428899 -2.478914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074692 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722391 3.130957 4.813528 7 N 5.929260 4.756349 6.548236 2.772250 1.351461 8 N 7.155204 5.003501 6.401657 4.786112 2.189777 9 N 9.352502 12.864609 15.806788 9.567022 11.116595 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080390 6.380220 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023483 4.307279 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261123 9.980392 4.400899 5.661285 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660826 21 C 5.958092 3.845185 6.111466 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139850 5.872824 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642548 11.141734 5.201620 6.621366 25 C 7.071412 5.396980 6.623930 4.017142 2.090296 26 C 4.702048 8.717077 12.437499 6.550302 7.702365 27 C 4.977345 8.090284 11.097365 4.952505 6.762128 28 C 6.077176 9.997039 13.545308 7.479258 8.732994 29 C 6.294782 9.453517 12.320244 6.121584 7.912539 30 C 6.766916 10.333562 13.497425 7.299382 8.831806 31 C 8.191442 11.725236 14.758606 8.526338 10.072669 32 H 2.767060 2.329899 6.077169 3.305130 4.107508 33 H 3.269217 3.896046 7.443201 2.597141 2.072888 34 H 3.415768 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943072 6.933357 2.538686 5.199127 36 H 4.784629 3.886546 5.443207 3.111499 5.176060 37 H 3.822171 4.584075 7.064570 3.852314 5.940668 38 H 5.207306 4.606857 6.389666 0.977364 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865793 3.476936 6.140069 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185405 6.699323 44 H 8.004494 6.397772 7.120061 4.610581 3.131596 45 H 4.432605 8.676112 12.666107 7.030074 7.904696 46 H 4.910274 7.487808 10.185458 4.056403 6.159574 47 H 6.775011 10.844660 14.532180 8.507409 9.611316 48 H 7.118726 9.942347 12.448704 6.294213 8.255025 6 7 8 9 10 6 N 0.000000 7 N 5.090553 0.000000 8 N 6.963210 2.254247 0.000000 9 N 7.613806 10.723491 12.710830 0.000000 10 C 3.236541 2.974448 4.501664 10.401263 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589705 2.429041 3.609086 10.457789 1.547261 13 C 4.676623 3.424647 4.417043 11.843396 1.535092 14 C 3.025814 5.383729 7.030212 10.099172 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703919 12.941586 2.577641 17 C 5.505028 3.702887 4.731611 12.238668 2.548810 18 C 1.377645 5.990294 7.755343 6.865801 4.445029 19 C 6.856086 5.240384 5.256580 14.238104 3.867873 20 C 6.840059 4.732490 5.278706 13.591580 3.844895 21 C 6.059762 2.198949 1.324540 12.302166 3.606844 22 C 2.315221 6.470644 7.940424 7.774370 4.816264 23 C 7.400056 5.387969 5.502781 14.510720 4.332961 24 C 2.454967 6.712612 8.607668 5.395741 5.558481 25 C 6.399529 1.323683 1.353564 11.759093 4.127519 26 C 3.746239 7.842373 9.618884 4.833165 6.829480 27 C 2.831109 6.586653 8.664936 4.833637 5.645452 28 C 4.880870 8.714138 10.557269 3.511223 7.934501 29 C 4.216773 7.598338 9.692205 3.511351 6.936916 30 C 5.074218 8.609394 10.595676 2.591959 7.986460 31 C 6.468753 9.746061 11.737798 1.163423 9.305575 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970887 2.734712 4.159713 9.485898 2.161044 34 H 4.074966 3.303581 3.919787 11.141803 2.194438 35 H 2.799472 5.293839 7.179041 9.319709 2.834255 36 H 4.064359 5.510673 6.987078 11.066626 2.768446 37 H 3.256423 6.387343 7.988724 10.133131 3.502421 38 H 3.794132 1.917406 4.051975 9.748879 1.934172 39 H 5.280010 3.544846 4.959302 11.540104 2.710778 40 H 7.586879 6.078518 5.815609 15.075751 4.730490 41 H 7.581909 5.305511 5.861623 14.001730 4.714329 42 H 6.413352 3.228129 2.153288 12.907902 4.017074 43 H 3.359356 7.332393 8.683957 7.746090 5.836164 44 H 7.100671 2.103225 2.150503 11.919410 4.961067 45 H 4.111276 8.209233 9.820611 5.633535 7.105766 46 H 2.449960 5.903345 8.063299 5.652172 4.887389 47 H 5.847372 9.634417 11.394782 3.494535 8.903749 48 H 4.845005 7.779969 9.937744 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458240 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439543 22 C 3.914202 4.586044 6.197382 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585586 7.055356 5.333662 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688191 8.337503 6.627284 4.732190 27 C 5.224456 5.883613 7.089640 5.357421 4.124227 28 C 7.366640 7.826878 9.445990 7.699116 5.980002 29 C 6.587400 7.148849 8.359964 6.632367 5.509919 30 C 7.549444 8.033895 9.461548 7.706453 6.310486 31 C 8.923874 9.358668 10.762278 9.011557 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944145 6.408328 5.626690 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831434 8.593221 6.950190 4.863821 46 H 4.571834 5.323630 6.260980 4.575006 3.717460 47 H 8.306026 8.709649 10.421900 8.682951 6.876285 48 H 7.049860 7.605372 8.620294 6.947985 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308982 6.828991 4.544740 4.997700 22 C 6.662970 7.301155 1.373800 8.015934 8.567423 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810363 1.470278 9.276804 9.178480 25 C 4.912885 4.341652 7.251669 5.585756 5.076139 26 C 9.126869 9.157731 2.511187 10.493893 10.524523 27 C 8.144121 7.609803 2.482893 9.442484 8.977624 28 C 10.326909 10.156530 3.780587 11.685779 11.535621 29 C 9.465720 8.779351 3.762906 10.747302 10.137000 30 C 10.484855 9.992765 4.273870 11.806911 11.365620 31 C 11.831725 11.212120 5.702387 13.139242 12.575105 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633522 5.471903 5.749080 34 H 2.893321 4.121859 4.800249 4.169340 5.116343 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637219 4.296695 5.489200 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803307 7.103979 4.406797 5.371739 43 H 7.581783 8.340965 2.220628 8.923816 9.593778 44 H 5.799102 4.891735 7.954058 6.368648 5.532802 45 H 9.238811 9.539184 2.745819 10.610357 10.881963 46 H 7.395885 6.665383 2.671192 8.646764 8.018307 47 H 11.250413 11.179502 4.655670 12.619093 12.558318 48 H 9.814884 8.872300 4.630204 11.040467 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826023 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949323 0.000000 26 C 8.828444 3.025232 11.105841 1.403814 9.022547 27 C 8.041606 3.778206 9.785985 1.403238 7.817401 28 C 9.876147 4.409237 12.213818 2.425990 9.857302 29 C 9.176678 4.960038 11.021592 2.426899 8.762357 30 C 10.039349 5.218966 12.181362 2.803782 9.743163 31 C 11.268956 6.623843 13.453290 4.232318 10.823936 32 H 4.950247 4.211137 4.844961 5.688421 6.038124 33 H 3.197899 3.824629 6.131946 4.666684 3.871360 34 H 2.646680 4.615636 5.107841 6.067955 4.137770 35 H 6.411160 4.871915 5.726657 4.901799 6.528287 36 H 6.153643 5.781690 4.315390 6.398604 6.582582 37 H 7.009775 4.634394 5.932515 5.354964 7.593358 38 H 3.677002 5.670889 5.123914 5.636893 3.138651 39 H 4.687381 7.285905 3.372849 7.435450 4.275810 40 H 5.059318 8.515704 2.162760 9.990766 6.337130 41 H 5.779081 9.440017 2.145572 9.850986 5.538658 42 H 1.081144 6.945258 5.176469 8.215630 3.150730 43 H 7.614842 1.080596 9.826473 2.948716 8.471002 44 H 3.136871 8.480017 6.223238 8.510769 1.081498 45 H 8.942385 2.727345 11.341560 2.165877 9.362318 46 H 7.479917 4.044897 8.891457 2.147419 7.156006 47 H 10.703499 5.067724 13.198258 3.408812 10.743217 48 H 9.535043 5.902241 11.182557 3.410022 8.901862 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394645 33 H 5.707912 5.028332 6.822365 6.262834 7.067347 34 H 7.066016 6.564310 8.294477 7.870202 8.655789 35 H 6.256887 4.668145 7.194349 5.858257 7.028489 36 H 7.707899 6.349596 8.765008 7.592250 8.719501 37 H 6.543155 5.512439 7.634137 6.767542 7.736756 38 H 6.934135 5.335478 7.797970 6.410984 7.574413 39 H 8.812261 7.056625 9.703351 8.133868 9.406226 40 H 11.149395 10.264003 12.389978 11.596260 12.600461 41 H 11.223370 9.518525 12.161471 10.600355 11.882888 42 H 9.150952 8.588423 10.278345 9.779152 10.570127 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581287 8.231407 10.303985 9.056123 10.066732 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387507 3.251304 0.000000 34 H 10.019295 2.606010 1.778809 0.000000 35 H 8.269336 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044163 2.473664 4.855105 4.877537 1.774104 38 H 8.744748 4.034321 2.601601 3.461029 3.493569 39 H 10.556959 4.320251 4.530259 4.581015 3.546728 40 H 13.959458 4.494256 6.149639 4.650775 6.436851 41 H 13.029528 5.807207 6.601972 6.115736 5.556070 42 H 11.845495 4.914974 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666861 5.398419 5.927473 44 H 11.051103 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863146 7.048872 6.739109 46 H 4.596370 5.574224 4.595024 6.094924 3.779700 47 H 2.676302 8.956377 7.684092 9.112681 8.223828 48 H 2.676193 8.049179 6.786283 8.418493 6.057708 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929331 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703169 43 H 6.815522 5.592639 6.667329 8.347181 9.355423 44 H 7.266688 8.339095 3.662641 4.659943 7.155294 45 H 8.033944 6.786139 7.429881 9.305708 11.177203 46 H 5.498492 4.863200 4.476346 6.057109 9.519915 47 H 9.759721 8.564828 8.809388 10.753042 13.285384 48 H 7.824539 7.156745 6.530068 8.121800 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485544 7.610400 0.000000 44 H 5.806055 4.167960 9.290776 0.000000 45 H 11.653423 9.142856 2.248908 10.002671 0.000000 46 H 8.511183 8.086850 4.799165 7.546964 4.298551 47 H 13.206595 11.058715 4.699854 11.195303 2.451375 48 H 10.553500 10.223826 6.348142 9.081335 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795353421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000003178 -0.000002050 2 9 0.000000292 -0.000002300 -0.000000783 3 9 -0.000000166 0.000001459 -0.000000249 4 8 -0.000000184 0.000001475 0.000000604 5 7 0.000000037 -0.000001035 0.000002973 6 7 0.000000126 -0.000000242 -0.000001280 7 7 -0.000000160 0.000000343 0.000003749 8 7 0.000000009 -0.000001100 0.000005226 9 7 -0.000000298 0.000002381 0.000000023 10 6 -0.000000020 0.000000061 0.000000098 11 6 0.000000065 -0.000000355 -0.000001694 12 6 0.000000107 -0.000001338 0.000001306 13 6 -0.000000065 0.000000438 -0.000000043 14 6 -0.000000026 0.000001101 -0.000002869 15 6 0.000000293 -0.000001058 -0.000001698 16 6 0.000000106 -0.000000761 -0.000000430 17 6 -0.000000228 0.000002003 0.000000346 18 6 0.000000115 -0.000001188 -0.000001580 19 6 0.000000077 -0.000000449 -0.000000520 20 6 -0.000000289 0.000002374 0.000000248 21 6 0.000000083 -0.000001862 0.000003803 22 6 0.000000437 -0.000002828 -0.000001874 23 6 -0.000000129 0.000001136 -0.000000174 24 6 0.000000075 -0.000000474 -0.000001134 25 6 -0.000000275 0.000000297 0.000005154 26 6 0.000000156 -0.000001391 -0.000001262 27 6 -0.000000138 0.000001194 -0.000000711 28 6 0.000000102 -0.000000664 -0.000000905 29 6 -0.000000271 0.000001931 -0.000000432 30 6 -0.000000109 0.000001022 -0.000000543 31 6 -0.000000104 0.000001810 -0.000000280 32 1 0.000000223 -0.000001347 -0.000002132 33 1 0.000000128 -0.000001500 0.000001433 34 1 0.000000263 -0.000002500 0.000000872 35 1 -0.000000162 0.000002077 -0.000002436 36 1 -0.000000089 0.000001591 -0.000002919 37 1 0.000000054 0.000000726 -0.000004105 38 1 -0.000000245 0.000001554 0.000001800 39 1 -0.000000359 0.000002959 0.000000640 40 1 0.000000193 -0.000001419 -0.000000854 41 1 -0.000000439 0.000003602 0.000000509 42 1 0.000000239 -0.000003019 0.000003433 43 1 0.000000526 -0.000003835 -0.000001978 44 1 -0.000000340 0.000001193 0.000006074 45 1 0.000000368 -0.000002675 -0.000001562 46 1 -0.000000185 0.000001914 -0.000000634 47 1 0.000000209 -0.000001373 -0.000001034 48 1 -0.000000365 0.000003250 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.56508769D-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= 5.24893241D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 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2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? 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=-1.520446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712721 2.562051 2 9 0 -3.569345 -1.145719 1.730536 3 9 0 -7.009919 -1.112717 -1.440172 4 8 0 -0.873817 0.292695 -1.257331 5 7 0 -2.132558 2.040585 0.733032 6 7 0 1.550753 -1.017044 0.228918 7 7 0 -1.825372 2.744014 -0.379294 8 7 0 -3.487090 3.761018 0.754737 9 7 0 8.663332 0.924536 -1.671491 10 6 0 -1.561682 -0.208903 -0.138296 11 6 0 -0.886403 -1.561305 0.255631 12 6 0 -1.439520 0.801497 1.027116 13 6 0 -3.038334 -0.457154 -0.476494 14 6 0 -0.805045 -2.512133 -0.941759 15 6 0 0.478817 -1.382253 0.865495 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519363 -0.240497 -1.770140 18 6 0 2.652607 -0.967574 1.054373 19 6 0 -5.304028 -1.136680 0.169133 20 6 0 -4.850820 -0.454915 -2.114219 21 6 0 -3.124128 2.658668 1.393084 22 6 0 2.404560 -1.314501 2.360298 23 6 0 -5.722122 -0.899992 -1.132121 24 6 0 3.949586 -0.565400 0.490617 25 6 0 -2.667982 3.763307 -0.322849 26 6 0 5.112973 -0.515774 1.274684 27 6 0 4.036590 -0.219788 -0.866608 28 6 0 6.325368 -0.133864 0.724842 29 6 0 5.244025 0.163720 -1.428406 30 6 0 6.398417 0.209053 -0.633945 31 6 0 7.646705 0.603383 -1.205782 32 1 0 -1.526325 -2.011772 1.020288 33 1 0 -0.381744 1.026955 1.184772 34 1 0 -1.860920 0.400205 1.948568 35 1 0 -0.152376 -2.098495 -1.711924 36 1 0 -1.796671 -2.676621 -1.370953 37 1 0 -0.403204 -3.478135 -0.625128 38 1 0 -1.073606 1.247777 -1.313406 39 1 0 -2.815782 0.099189 -2.521703 40 1 0 -5.988854 -1.485967 0.932587 41 1 0 -5.210554 -0.283218 -3.122439 42 1 0 -3.537371 2.281076 2.318032 43 1 0 3.087668 -1.359732 3.196363 44 1 0 -2.682491 4.530212 -1.085269 45 1 0 5.078434 -0.778147 2.326772 46 1 0 3.139431 -0.256374 -1.473959 47 1 0 7.217689 -0.099626 1.340649 48 1 0 5.299226 0.428854 -2.478924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074693 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813524 7 N 5.929262 4.756348 6.548233 2.772250 1.351461 8 N 7.155205 5.003501 6.401659 4.786113 2.189776 9 N 9.352502 12.864607 15.806792 9.567024 11.116588 10 C 3.860809 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660827 21 C 5.958091 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139851 5.872822 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141734 5.201621 6.621359 25 C 7.071414 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717068 12.437495 6.550296 7.702342 27 C 4.977345 8.090287 11.097371 4.952514 6.762139 28 C 6.077176 9.997030 13.545306 7.479253 8.732973 29 C 6.294782 9.453519 12.320250 6.121592 7.912548 30 C 6.766916 10.333560 13.497428 7.299383 8.831799 31 C 8.191442 11.725233 14.758609 8.526340 10.072663 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415767 2.314332 6.347022 3.356147 2.059651 35 H 4.385583 4.943075 6.933362 2.538686 5.199126 36 H 4.784628 3.886550 5.443211 3.111496 5.176060 37 H 3.822170 4.584077 7.064572 3.852313 5.940668 38 H 5.207309 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865792 3.476938 6.140074 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185407 6.699322 44 H 8.004496 6.397770 7.120059 4.610581 3.131596 45 H 4.432604 8.676098 12.666099 7.030063 7.904661 46 H 4.910275 7.487816 10.185468 4.056422 6.159602 47 H 6.775011 10.844649 14.532176 8.507401 9.611286 48 H 7.118726 9.942353 12.448714 6.294227 8.255044 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963206 2.254247 0.000000 9 N 7.613807 10.723487 12.710821 0.000000 10 C 3.236540 2.974447 4.501665 10.401263 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589700 2.429041 3.609086 10.457783 1.547261 13 C 4.676623 3.424646 4.417045 11.843397 1.535092 14 C 3.025816 5.383727 7.030213 10.099176 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703921 12.941586 2.577641 17 C 5.505029 3.702886 4.731614 12.238672 2.548810 18 C 1.377645 5.990291 7.755337 6.865801 4.445028 19 C 6.856086 5.240382 5.256581 14.238105 3.867873 20 C 6.840060 4.732489 5.278709 13.591585 3.844895 21 C 6.059758 2.198949 1.324540 12.302156 3.606845 22 C 2.315221 6.470644 7.940420 7.774370 4.816263 23 C 7.400057 5.387967 5.502783 14.510723 4.332961 24 C 2.454968 6.712608 8.607660 5.395741 5.558479 25 C 6.399526 1.323683 1.353564 11.759087 4.127519 26 C 3.746239 7.842353 9.618856 4.833165 6.829473 27 C 2.831109 6.586668 8.664949 4.833638 5.645458 28 C 4.880871 8.714119 10.557242 3.511223 7.934494 29 C 4.216774 7.598350 9.692216 3.511351 6.936921 30 C 5.074218 8.609390 10.595667 2.591960 7.986459 31 C 6.468754 9.746057 11.737789 1.163423 9.305575 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970882 2.734713 4.159713 9.485890 2.161044 34 H 4.074961 3.303581 3.919787 11.141796 2.194439 35 H 2.799473 5.293838 7.179042 9.319713 2.834256 36 H 4.064361 5.510671 6.987079 11.066630 2.768446 37 H 3.256426 6.387342 7.988725 10.133136 3.502421 38 H 3.794132 1.917406 4.051976 9.748880 1.934172 39 H 5.280011 3.544846 4.959306 11.540109 2.710778 40 H 7.586878 6.078516 5.815609 15.075752 4.730490 41 H 7.581911 5.305510 5.861627 14.001737 4.714329 42 H 6.413346 3.228129 2.153288 12.907891 4.017075 43 H 3.359356 7.332395 8.683955 7.746089 5.836164 44 H 7.100669 2.103225 2.150503 11.919406 4.961067 45 H 4.111276 8.209199 9.820567 5.633535 7.105754 46 H 2.449960 5.903379 8.063331 5.652172 4.887403 47 H 5.847372 9.634389 11.394743 3.494536 8.903739 48 H 4.845005 7.779994 9.937768 3.494976 7.277179 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458235 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439541 22 C 3.914202 4.586041 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585580 7.055356 5.333665 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688173 8.337497 6.627292 4.732190 27 C 5.224457 5.883621 7.089646 5.357418 4.124227 28 C 7.366641 7.826862 9.445986 7.699124 5.980001 29 C 6.587400 7.148854 8.359970 6.632365 5.509920 30 C 7.549445 8.033889 9.461548 7.706456 6.310486 31 C 8.923875 9.358663 10.762279 9.011561 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944149 6.408330 5.626688 43 H 4.947907 5.465526 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831406 8.593210 6.950203 4.863820 46 H 4.571834 5.323651 6.260993 4.574995 3.717460 47 H 8.306027 8.709626 10.421892 8.682962 6.876285 48 H 7.049861 7.605385 8.620304 6.947979 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828985 4.544742 4.997703 22 C 6.662967 7.301155 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251665 5.585755 5.076139 26 C 9.126862 9.157727 2.511187 10.493888 10.524520 27 C 8.144126 7.609811 2.482893 9.442489 8.977631 28 C 10.326903 10.156527 3.780587 11.685774 11.535620 29 C 9.465725 8.779359 3.762906 10.747307 10.137008 30 C 10.484854 9.992767 4.273870 11.806911 11.365623 31 C 11.831725 11.212123 5.702387 13.139243 12.575109 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846056 4.098696 5.568033 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849187 37 H 4.527169 4.637219 4.296699 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103970 4.406801 5.371745 43 H 7.581780 8.340965 2.220628 8.923813 9.593777 44 H 5.799100 4.891735 7.954055 6.368646 5.532801 45 H 9.238799 9.539176 2.745818 10.610347 10.881955 46 H 7.395895 6.665397 2.671192 8.646773 8.018320 47 H 11.250404 11.179496 4.655670 12.619086 12.558313 48 H 9.814892 8.872312 4.630204 11.040476 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826014 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632854 7.949317 0.000000 26 C 8.828416 3.025231 11.105837 1.403814 9.022523 27 C 8.041617 3.778206 9.785991 1.403238 7.817417 28 C 9.876121 4.409236 12.213815 2.425990 9.857279 29 C 9.176686 4.960038 11.021599 2.426899 8.762371 30 C 10.039339 5.218966 12.181364 2.803782 9.743157 31 C 11.268946 6.623843 13.453293 4.232318 10.823930 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824626 6.131946 4.666676 3.871360 34 H 2.646680 4.615632 5.107841 6.067948 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634395 5.932516 5.354969 7.593357 38 H 3.677003 5.670891 5.123912 5.636893 3.138651 39 H 4.687384 7.285906 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990764 6.337128 41 H 5.779084 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945251 5.176474 8.215619 3.150730 43 H 7.614838 1.080596 9.826471 2.948715 8.471003 44 H 3.136871 8.480017 6.223236 8.510765 1.081498 45 H 8.942343 2.727343 11.341551 2.165877 9.362279 46 H 7.479945 4.044898 8.891468 2.147419 7.156042 47 H 10.703463 5.067723 13.198253 3.408812 10.743183 48 H 9.535063 5.902241 11.182568 3.410022 8.901890 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707890 5.028340 6.822345 6.262839 7.067339 34 H 7.065997 6.564315 8.294459 7.870205 8.655782 35 H 6.256895 4.668140 7.194357 5.858254 7.028492 36 H 7.707907 6.349592 8.765015 7.592248 8.719504 37 H 6.543170 5.512432 7.634150 6.767537 7.736762 38 H 6.934124 5.335492 7.797962 6.410995 7.574414 39 H 8.812258 7.056634 9.703350 8.133877 9.406230 40 H 11.149388 10.264007 12.389972 11.596263 12.600460 41 H 11.223368 9.518533 12.161471 10.600365 11.882893 42 H 9.150923 8.588430 10.278318 9.779157 10.570116 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581263 8.231425 10.303962 9.056138 10.066727 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387500 3.251305 0.000000 34 H 10.019288 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267540 4.749929 0.000000 36 H 9.998152 2.496627 4.717014 4.526611 1.776005 37 H 9.044168 2.473664 4.855104 4.877537 1.774104 38 H 8.744749 4.034321 2.601602 3.461029 3.493568 39 H 10.556964 4.320250 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650775 6.436855 41 H 13.029534 5.807206 6.601972 6.115736 5.556074 42 H 11.845483 4.914976 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666861 5.398416 5.927473 44 H 11.051099 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863113 7.048843 6.739121 46 H 4.596370 5.574223 4.595047 6.094940 3.779686 47 H 2.676302 8.956378 7.684065 9.112658 8.223839 48 H 2.676193 8.049179 6.786296 8.418504 6.057701 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420078 7.187051 4.508347 5.357644 4.703173 43 H 6.815522 5.592639 6.667332 8.347182 9.355419 44 H 7.266686 8.339095 3.662641 4.659944 7.155292 45 H 8.033955 6.786162 7.429863 9.305701 11.177192 46 H 5.498482 4.863180 4.476374 6.057124 9.519924 47 H 9.759732 8.564847 8.809374 10.753038 13.285376 48 H 7.824533 7.156733 6.530088 8.121814 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485544 7.610394 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653417 9.142813 2.248906 10.002632 0.000000 46 H 8.511196 8.086874 4.799165 7.547003 4.298550 47 H 13.206592 11.058677 4.699852 11.195268 2.451375 48 H 10.553513 10.223843 6.348142 9.081366 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795908468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000558 -0.000003096 -0.000002207 2 9 0.000000298 -0.000002303 -0.000000785 3 9 -0.000000160 0.000001458 -0.000000252 4 8 -0.000000212 0.000001509 0.000000592 5 7 0.000000009 -0.000000977 0.000002852 6 7 -0.000000011 -0.000000232 -0.000001509 7 7 -0.000000206 0.000000362 0.000003808 8 7 -0.000000143 -0.000001049 0.000005253 9 7 -0.000000306 0.000002385 0.000000027 10 6 -0.000000005 0.000000109 0.000000084 11 6 0.000000150 -0.000000396 -0.000001670 12 6 0.000000105 -0.000001342 0.000001318 13 6 -0.000000041 0.000000425 0.000000030 14 6 -0.000000042 0.000001104 -0.000002850 15 6 -0.000000019 -0.000001108 -0.000001540 16 6 0.000000106 -0.000000743 -0.000000458 17 6 -0.000000251 0.000002010 0.000000312 18 6 0.000000337 -0.000001257 -0.000001204 19 6 0.000000063 -0.000000453 -0.000000531 20 6 -0.000000280 0.000002380 0.000000246 21 6 0.000000146 -0.000001935 0.000003880 22 6 0.000000317 -0.000002842 -0.000001810 23 6 -0.000000122 0.000001123 -0.000000154 24 6 0.000000113 -0.000000458 -0.000001162 25 6 -0.000000097 0.000000213 0.000005083 26 6 0.000000260 -0.000001380 -0.000001233 27 6 -0.000000112 0.000001222 -0.000000757 28 6 0.000000100 -0.000000673 -0.000000934 29 6 -0.000000206 0.000001979 -0.000000480 30 6 -0.000000160 0.000000993 -0.000000489 31 6 -0.000000102 0.000001795 -0.000000282 32 1 0.000000236 -0.000001341 -0.000002155 33 1 0.000000113 -0.000001502 0.000001436 34 1 0.000000267 -0.000002497 0.000000869 35 1 -0.000000157 0.000002071 -0.000002455 36 1 -0.000000084 0.000001584 -0.000002924 37 1 0.000000054 0.000000724 -0.000004108 38 1 -0.000000227 0.000001533 0.000001808 39 1 -0.000000374 0.000002961 0.000000638 40 1 0.000000195 -0.000001419 -0.000000857 41 1 -0.000000433 0.000003601 0.000000514 42 1 0.000000230 -0.000003024 0.000003432 43 1 0.000000488 -0.000003828 -0.000002044 44 1 -0.000000352 0.000001212 0.000006074 45 1 0.000000364 -0.000002696 -0.000001585 46 1 -0.000000224 0.000001934 -0.000000666 47 1 0.000000194 -0.000001390 -0.000001052 48 1 -0.000000376 0.000003256 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001644 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 0.000000030 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= -6.37D-12 DEPred=-1.52D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.43141476D-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: 0.13926 0.86074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001518 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 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 0.000015 0.000004 NO Predicted change in Energy=-7.807385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712724 2.562054 2 9 0 -3.569345 -1.145713 1.730539 3 9 0 -7.009919 -1.112718 -1.440168 4 8 0 -0.873816 0.292689 -1.257333 5 7 0 -2.132554 2.040586 0.733025 6 7 0 1.550752 -1.017045 0.228921 7 7 0 -1.825367 2.744012 -0.379303 8 7 0 -3.487084 3.761022 0.754724 9 7 0 8.663325 0.924550 -1.671489 10 6 0 -1.561681 -0.208906 -0.138297 11 6 0 -0.886404 -1.561307 0.255635 12 6 0 -1.439518 0.801499 1.027112 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805046 -2.512139 -0.941753 15 6 0 0.478817 -1.382254 0.865498 16 6 0 -3.969024 -0.908906 0.460813 17 6 0 -3.519363 -0.240502 -1.770140 18 6 0 2.652606 -0.967577 1.054375 19 6 0 -5.304028 -1.136677 0.169137 20 6 0 -4.850820 -0.454921 -2.114218 21 6 0 -3.124124 2.658673 1.393075 22 6 0 2.404560 -1.314505 2.360300 23 6 0 -5.722122 -0.899993 -1.132118 24 6 0 3.949584 -0.565401 0.490619 25 6 0 -2.667976 3.763306 -0.322862 26 6 0 5.112977 -0.515800 1.274679 27 6 0 4.036582 -0.219760 -0.866599 28 6 0 6.325372 -0.133886 0.724836 29 6 0 5.244015 0.163752 -1.428397 30 6 0 6.398413 0.209060 -0.633943 31 6 0 7.646700 0.603394 -1.205781 32 1 0 -1.526326 -2.011771 1.020293 33 1 0 -0.381741 1.026956 1.184768 34 1 0 -1.860918 0.400210 1.948566 35 1 0 -0.152377 -2.098503 -1.711919 36 1 0 -1.796672 -2.676626 -1.370947 37 1 0 -0.403207 -3.478140 -0.625119 38 1 0 -1.073604 1.247771 -1.313411 39 1 0 -2.815782 0.099180 -2.521704 40 1 0 -5.988854 -1.485961 0.932592 41 1 0 -5.210554 -0.283226 -3.122438 42 1 0 -3.537367 2.281084 2.318023 43 1 0 3.087669 -1.359735 3.196365 44 1 0 -2.682484 4.530208 -1.085285 45 1 0 5.078445 -0.778198 2.326761 46 1 0 3.139418 -0.256327 -1.473945 47 1 0 7.217697 -0.099669 1.340638 48 1 0 5.299211 0.428908 -2.478910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610015 4.273436 6.297647 0.000000 5 N 5.074699 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813520 7 N 5.929267 4.756348 6.548234 2.772250 1.351461 8 N 7.155210 5.003501 6.401660 4.786113 2.189777 9 N 9.352502 12.864603 15.806789 9.567018 11.116575 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671447 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661278 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958097 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139853 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141733 5.201620 6.621355 25 C 7.071419 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717070 12.437497 6.550300 7.702352 27 C 4.977345 8.090280 11.097366 4.952503 6.762115 28 C 6.077176 9.997032 13.545307 7.479256 8.732978 29 C 6.294782 9.453512 12.320245 6.121581 7.912524 30 C 6.766916 10.333556 13.497425 7.299379 8.831789 31 C 8.191442 11.725229 14.758606 8.526335 10.072651 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269224 3.896045 7.443201 2.597141 2.072888 34 H 3.415772 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943075 6.933362 2.538685 5.199126 36 H 4.784626 3.886551 5.443211 3.111495 5.176061 37 H 3.822166 4.584078 7.064572 3.852313 5.940668 38 H 5.207313 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325362 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865797 3.476938 6.140074 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185409 6.699325 44 H 8.004501 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676105 12.666104 7.030073 7.904685 46 H 4.910274 7.487805 10.185460 4.056401 6.159563 47 H 6.775011 10.844653 14.532179 8.507407 9.611300 48 H 7.118726 9.942342 12.448706 6.294209 8.255009 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613806 10.723472 12.710804 0.000000 10 C 3.236538 2.974447 4.501665 10.401258 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589697 2.429041 3.609086 10.457774 1.547261 13 C 4.676622 3.424646 4.417045 11.843393 1.535092 14 C 3.025817 5.383727 7.030213 10.099179 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525704 4.317970 4.703921 12.941581 2.577641 17 C 5.505028 3.702887 4.731615 12.238667 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856085 5.240383 5.256582 14.238102 3.867873 20 C 6.840059 4.732489 5.278709 13.591581 3.844895 21 C 6.059754 2.198949 1.324540 12.302142 3.606845 22 C 2.315221 6.470647 7.940423 7.774370 4.816265 23 C 7.400056 5.387968 5.502784 14.510720 4.332961 24 C 2.454967 6.712603 8.607655 5.395741 5.558477 25 C 6.399523 1.323683 1.353564 11.759070 4.127519 26 C 3.746239 7.842363 9.618868 4.833165 6.829477 27 C 2.831108 6.586641 8.664921 4.833638 5.645448 28 C 4.880870 8.714125 10.557248 3.511223 7.934496 29 C 4.216773 7.598323 9.692186 3.511351 6.936911 30 C 5.074218 8.609378 10.595655 2.591960 7.986455 31 C 6.468753 9.746043 11.737774 1.163423 9.305570 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970878 2.734713 4.159713 9.485880 2.161044 34 H 4.074958 3.303581 3.919787 11.141788 2.194438 35 H 2.799475 5.293837 7.179041 9.319715 2.834255 36 H 4.064362 5.510671 6.987079 11.066632 2.768446 37 H 3.256428 6.387342 7.988725 10.133142 3.502421 38 H 3.794130 1.917405 4.051975 9.748871 1.934172 39 H 5.280011 3.544846 4.959306 11.540104 2.710778 40 H 7.586877 6.078517 5.815610 15.075748 4.730490 41 H 7.581910 5.305511 5.861627 14.001733 4.714329 42 H 6.413343 3.228129 2.153288 12.907877 4.017075 43 H 3.359356 7.332398 8.683958 7.746090 5.836165 44 H 7.100665 2.103225 2.150503 11.919387 4.961067 45 H 4.111276 8.209224 9.820596 5.633535 7.105763 46 H 2.449960 5.903335 8.063286 5.652172 4.887386 47 H 5.847372 9.634403 11.394760 3.494536 8.903744 48 H 4.845005 7.779953 9.937724 3.494976 7.277164 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439541 22 C 3.914202 4.586044 6.197381 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585576 7.055354 5.333666 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147462 26 C 6.174473 6.688181 8.337501 6.627288 4.732190 27 C 5.224457 5.883602 7.089638 5.357426 4.124227 28 C 7.366641 7.826866 9.445987 7.699121 5.980001 29 C 6.587400 7.148837 8.359961 6.632372 5.509919 30 C 7.549445 8.033882 9.461545 7.706458 6.310486 31 C 8.923874 9.358654 10.762275 9.011563 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626688 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831425 8.593218 6.950194 4.863821 46 H 4.571834 5.323620 6.260979 4.575010 3.717460 47 H 8.306026 8.709636 10.421896 8.682956 6.876285 48 H 7.049860 7.605359 8.620292 6.947990 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828983 4.544743 4.997704 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341653 7.251664 5.585756 5.076140 26 C 9.126865 9.157730 2.511187 10.493890 10.524523 27 C 8.144119 7.609804 2.482893 9.442483 8.977625 28 C 10.326904 10.156529 3.780587 11.685775 11.535621 29 C 9.465718 8.779351 3.762906 10.747300 10.137002 30 C 10.484851 9.992764 4.273870 11.806909 11.365620 31 C 11.831721 11.212119 5.702387 13.139239 12.575106 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893321 4.121860 4.800242 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346534 3.010268 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103969 4.406801 5.371745 43 H 7.581781 8.340966 2.220628 8.923813 9.593778 44 H 5.799101 4.891735 7.954054 6.368647 5.532802 45 H 9.238806 9.539183 2.745818 10.610353 10.881961 46 H 7.395884 6.665384 2.671192 8.646764 8.018309 47 H 11.250408 11.179500 4.655670 12.619089 12.558317 48 H 9.814882 8.872300 4.630204 11.040466 10.194963 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826009 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632855 7.949312 0.000000 26 C 8.828427 3.025231 11.105839 1.403814 9.022534 27 C 8.041592 3.778206 9.785986 1.403238 7.817388 28 C 9.876127 4.409236 12.213816 2.425990 9.857286 29 C 9.176660 4.960038 11.021593 2.426899 8.762340 30 C 10.039329 5.218966 12.181361 2.803782 9.743144 31 C 11.268933 6.623843 13.453289 4.232318 10.823915 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666671 3.871360 34 H 2.646680 4.615634 5.107841 6.067945 4.137770 35 H 6.411161 4.871914 5.726662 4.901802 6.528286 36 H 6.153646 5.781689 4.315393 6.398607 6.582581 37 H 7.009776 4.634393 5.932516 5.354971 7.593357 38 H 3.677002 5.670894 5.123913 5.636891 3.138651 39 H 4.687384 7.285907 3.372849 7.435451 4.275812 40 H 5.059320 8.515701 2.162760 9.990763 6.337129 41 H 5.779085 9.440017 2.145572 9.850987 5.538659 42 H 1.081144 6.945254 5.176474 8.215615 3.150730 43 H 7.614842 1.080596 9.826471 2.948716 8.471006 44 H 3.136871 8.480020 6.223237 8.510760 1.081498 45 H 8.942370 2.727344 11.341557 2.165877 9.362307 46 H 7.479905 4.044897 8.891459 2.147419 7.155995 47 H 10.703478 5.067723 13.198256 3.408812 10.743200 48 H 9.535024 5.902241 11.182558 3.410022 8.901844 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707899 5.028318 6.822350 6.262818 7.067330 34 H 7.066004 6.564299 8.294463 7.870189 8.655776 35 H 6.256890 4.668149 7.194353 5.858262 7.028494 36 H 7.707903 6.349599 8.765012 7.592255 8.719506 37 H 6.543162 5.512447 7.634146 6.767551 7.736766 38 H 6.934132 5.335474 7.797965 6.410977 7.574407 39 H 8.812261 7.056626 9.703351 8.133869 9.406227 40 H 11.149390 10.264001 12.389973 11.596258 12.600458 41 H 11.223370 9.518527 12.161473 10.600358 11.882890 42 H 9.150934 8.588407 10.278324 9.779133 10.570106 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581276 8.231395 10.303969 9.056106 10.066714 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387490 3.251305 0.000000 34 H 10.019281 2.606011 1.778809 0.000000 35 H 8.269342 3.059450 4.267539 4.749929 0.000000 36 H 9.998154 2.496627 4.717014 4.526611 1.776005 37 H 9.044174 2.473664 4.855104 4.877538 1.774104 38 H 8.744741 4.034321 2.601602 3.461029 3.493568 39 H 10.556960 4.320249 4.530260 4.581015 3.546729 40 H 13.959455 4.494255 6.149639 4.650774 6.436856 41 H 13.029530 5.807205 6.601972 6.115736 5.556074 42 H 11.845471 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666864 5.398418 5.927472 44 H 11.051082 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863135 7.048860 6.739112 46 H 4.596370 5.574224 4.595011 6.094915 3.779704 47 H 2.676302 8.956377 7.684077 9.112667 8.223833 48 H 2.676193 8.049180 6.786267 8.418481 6.057714 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929337 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357644 4.703173 43 H 6.815521 5.592637 6.667335 8.347183 9.355419 44 H 7.266686 8.339094 3.662640 4.659944 7.155293 45 H 8.033947 6.786146 7.429879 9.305708 11.177197 46 H 5.498495 4.863206 4.476341 6.057110 9.519915 47 H 9.759726 8.564837 8.809383 10.753042 13.285379 48 H 7.824544 7.156754 6.530060 8.121801 11.946777 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653423 9.142839 2.248908 10.002661 0.000000 46 H 8.511186 8.086837 4.799165 7.546954 4.298550 47 H 13.206596 11.058692 4.699853 11.195286 2.451375 48 H 10.553503 10.223808 6.348142 9.081316 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797543815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3568. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3385 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000445 -0.000003157 -0.000002071 2 9 0.000000295 -0.000002304 -0.000000779 3 9 -0.000000153 0.000001461 -0.000000250 4 8 -0.000000196 0.000001484 0.000000595 5 7 0.000000010 -0.000001037 0.000002924 6 7 0.000000081 -0.000000252 -0.000001339 7 7 -0.000000157 0.000000380 0.000003732 8 7 -0.000000048 -0.000001110 0.000005220 9 7 -0.000000250 0.000002402 0.000000002 10 6 0.000000000 0.000000100 0.000000066 11 6 0.000000105 -0.000000402 -0.000001664 12 6 0.000000117 -0.000001362 0.000001307 13 6 -0.000000036 0.000000432 0.000000026 14 6 -0.000000035 0.000001100 -0.000002857 15 6 0.000000171 -0.000001040 -0.000001689 16 6 0.000000095 -0.000000753 -0.000000439 17 6 -0.000000266 0.000002013 0.000000293 18 6 0.000000181 -0.000001216 -0.000001471 19 6 0.000000062 -0.000000453 -0.000000533 20 6 -0.000000279 0.000002380 0.000000252 21 6 0.000000075 -0.000001837 0.000003858 22 6 0.000000398 -0.000002819 -0.000001850 23 6 -0.000000127 0.000001125 -0.000000162 24 6 0.000000084 -0.000000467 -0.000001146 25 6 -0.000000209 0.000000270 0.000005158 26 6 0.000000211 -0.000001376 -0.000001252 27 6 -0.000000107 0.000001201 -0.000000711 28 6 0.000000122 -0.000000641 -0.000000980 29 6 -0.000000183 0.000001951 -0.000000436 30 6 -0.000000083 0.000001021 -0.000000544 31 6 -0.000000286 0.000001740 -0.000000198 32 1 0.000000228 -0.000001345 -0.000002144 33 1 0.000000129 -0.000001499 0.000001436 34 1 0.000000259 -0.000002500 0.000000878 35 1 -0.000000157 0.000002074 -0.000002449 36 1 -0.000000087 0.000001585 -0.000002922 37 1 0.000000052 0.000000728 -0.000004107 38 1 -0.000000240 0.000001548 0.000001811 39 1 -0.000000368 0.000002965 0.000000641 40 1 0.000000196 -0.000001421 -0.000000856 41 1 -0.000000434 0.000003603 0.000000516 42 1 0.000000240 -0.000003031 0.000003430 43 1 0.000000507 -0.000003834 -0.000001999 44 1 -0.000000339 0.000001192 0.000006079 45 1 0.000000363 -0.000002664 -0.000001568 46 1 -0.000000196 0.000001905 -0.000000659 47 1 0.000000183 -0.000001362 -0.000001037 48 1 -0.000000373 0.000003225 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 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= 2.82D-11 DEPred=-7.81D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.61163996D-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: 0.51850 0.48150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000943 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 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A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 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2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 -0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12096 0.00000 0.00000 -0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 -0.00000 0.00000 3.14078 D5 -2.80518 0.00000 -0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 -0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 -0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 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0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14099 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 -0.00000 0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D89 -3.12379 -0.00000 -0.00001 0.00000 -0.00001 -3.12380 D90 0.01808 -0.00000 -0.00001 0.00000 -0.00001 0.01807 D91 0.01640 -0.00000 -0.00001 0.00000 -0.00001 0.01639 D92 -3.12491 -0.00000 -0.00001 0.00000 -0.00001 -3.12492 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D112 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-3.906157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712716 2.562054 2 9 0 -3.569345 -1.145718 1.730536 3 9 0 -7.009917 -1.112720 -1.440174 4 8 0 -0.873816 0.292695 -1.257330 5 7 0 -2.132560 2.040586 0.733031 6 7 0 1.550754 -1.017044 0.228920 7 7 0 -1.825373 2.744015 -0.379295 8 7 0 -3.487094 3.761018 0.754732 9 7 0 8.663331 0.924535 -1.671493 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561304 0.255634 12 6 0 -1.439522 0.801499 1.027116 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805044 -2.512134 -0.941755 15 6 0 0.478818 -1.382250 0.865497 16 6 0 -3.969024 -0.908908 0.460810 17 6 0 -3.519362 -0.240499 -1.770141 18 6 0 2.652608 -0.967573 1.054374 19 6 0 -5.304028 -1.136681 0.169133 20 6 0 -4.850818 -0.454918 -2.114220 21 6 0 -3.124132 2.658668 1.393081 22 6 0 2.404561 -1.314498 2.360300 23 6 0 -5.722121 -0.899995 -1.132122 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667984 3.763307 -0.322853 26 6 0 5.112977 -0.515788 1.274681 27 6 0 4.036587 -0.219775 -0.866604 28 6 0 6.325372 -0.133878 0.724837 29 6 0 5.244022 0.163733 -1.428403 30 6 0 6.398417 0.209052 -0.633946 31 6 0 7.646705 0.603382 -1.205784 32 1 0 -1.526324 -2.011770 1.020291 33 1 0 -0.381745 1.026958 1.184773 34 1 0 -1.860922 0.400207 1.948569 35 1 0 -0.152375 -2.098496 -1.711921 36 1 0 -1.796670 -2.676622 -1.370949 37 1 0 -0.403203 -3.478135 -0.625123 38 1 0 -1.073605 1.247777 -1.313406 39 1 0 -2.815781 0.099187 -2.521703 40 1 0 -5.988854 -1.485968 0.932586 41 1 0 -5.210552 -0.283221 -3.122440 42 1 0 -3.537376 2.281077 2.318027 43 1 0 3.087669 -1.359726 3.196365 44 1 0 -2.682491 4.530212 -1.085273 45 1 0 5.078441 -0.778172 2.326765 46 1 0 3.139425 -0.256351 -1.473953 47 1 0 7.217695 -0.099651 1.340642 48 1 0 5.299220 0.428876 -2.478919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074694 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813525 7 N 5.929262 4.756348 6.548234 2.772250 1.351461 8 N 7.155205 5.003501 6.401658 4.786113 2.189777 9 N 9.352502 12.864607 15.806791 9.567023 11.116590 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958092 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139851 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141734 5.201621 6.621362 25 C 7.071414 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717071 12.437497 6.550299 7.702352 27 C 4.977345 8.090285 11.097369 4.952510 6.762133 28 C 6.077176 9.997034 13.545307 7.479256 8.732982 29 C 6.294782 9.453518 12.320247 6.121588 7.912543 30 C 6.766916 10.333560 13.497426 7.299382 8.831801 31 C 8.191442 11.725234 14.758608 8.526339 10.072665 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415768 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943074 6.933360 2.538686 5.199126 36 H 4.784628 3.886548 5.443210 3.111497 5.176060 37 H 3.822170 4.584077 7.064572 3.852314 5.940668 38 H 5.207308 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865793 3.476937 6.140072 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185407 6.699323 44 H 8.004496 6.397771 7.120060 4.610581 3.131596 45 H 4.432605 8.676104 12.666103 7.030068 7.904677 46 H 4.910274 7.487812 10.185464 4.056413 6.159588 47 H 6.775011 10.844653 14.532178 8.507405 9.611299 48 H 7.118726 9.942350 12.448710 6.294220 8.255034 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723488 12.710824 0.000000 10 C 3.236540 2.974447 4.501664 10.401263 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457785 1.547261 13 C 4.676623 3.424647 4.417044 11.843397 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941585 2.577641 17 C 5.505028 3.702887 4.731613 12.238670 2.548810 18 C 1.377645 5.990292 7.755340 6.865801 4.445028 19 C 6.856086 5.240383 5.256580 14.238105 3.867873 20 C 6.840059 4.732489 5.278707 13.591583 3.844895 21 C 6.059759 2.198949 1.324540 12.302159 3.606844 22 C 2.315221 6.470645 7.940422 7.774370 4.816264 23 C 7.400057 5.387968 5.502782 14.510722 4.332961 24 C 2.454968 6.712610 8.607663 5.395741 5.558480 25 C 6.399527 1.323683 1.353564 11.759088 4.127519 26 C 3.746239 7.842362 9.618868 4.833165 6.829476 27 C 2.831109 6.586660 8.664942 4.833638 5.645455 28 C 4.880870 8.714127 10.557253 3.511223 7.934497 29 C 4.216774 7.598343 9.692209 3.511351 6.936918 30 C 5.074218 8.609390 10.595670 2.591960 7.986459 31 C 6.468753 9.746058 11.737792 1.163423 9.305575 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485893 2.161044 34 H 4.074963 3.303581 3.919787 11.141798 2.194438 35 H 2.799473 5.293838 7.179041 9.319712 2.834256 36 H 4.064360 5.510672 6.987079 11.066629 2.768446 37 H 3.256425 6.387342 7.988725 10.133135 3.502421 38 H 3.794132 1.917406 4.051975 9.748879 1.934172 39 H 5.280011 3.544846 4.959304 11.540107 2.710778 40 H 7.586878 6.078517 5.815609 15.075751 4.730490 41 H 7.581910 5.305511 5.861625 14.001734 4.714329 42 H 6.413348 3.228129 2.153288 12.907894 4.017074 43 H 3.359356 7.332395 8.683956 7.746090 5.836164 44 H 7.100669 2.103225 2.150503 11.919406 4.961067 45 H 4.111276 8.209215 9.820587 5.633535 7.105760 46 H 2.449960 5.903363 8.063315 5.652172 4.887396 47 H 5.847372 9.634401 11.394760 3.494535 8.903743 48 H 4.845005 7.779981 9.937756 3.494976 7.277174 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458237 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688181 8.337500 6.627289 4.732190 27 C 5.224457 5.883616 7.089643 5.357420 4.124227 28 C 7.366641 7.826869 9.445988 7.699121 5.980002 29 C 6.587400 7.148851 8.359967 6.632366 5.509920 30 C 7.549445 8.033891 9.461548 7.706455 6.310486 31 C 8.923874 9.358664 10.762279 9.011559 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873429 3.944147 6.408329 5.626688 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831419 8.593215 6.950197 4.863821 46 H 4.571834 5.323640 6.260987 4.575000 3.717460 47 H 8.306026 8.709636 10.421896 8.682957 6.876285 48 H 7.049860 7.605378 8.620299 6.947982 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828987 4.544741 4.997702 22 C 6.662968 7.301156 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341652 7.251667 5.585755 5.076139 26 C 9.126865 9.157729 2.511187 10.493890 10.524522 27 C 8.144123 7.609808 2.482893 9.442487 8.977628 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465723 8.779356 3.762906 10.747304 10.137005 30 C 10.484854 9.992766 4.273870 11.806911 11.365622 31 C 11.831725 11.212122 5.702387 13.139242 12.575107 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633518 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803310 7.103974 4.406799 5.371742 43 H 7.581781 8.340966 2.220628 8.923814 9.593777 44 H 5.799101 4.891735 7.954056 6.368647 5.532801 45 H 9.238804 9.539180 2.745818 10.610352 10.881959 46 H 7.395890 6.665390 2.671192 8.646769 8.018314 47 H 11.250408 11.179499 4.655670 12.619089 12.558316 48 H 9.814888 8.872306 4.630204 11.040472 10.194968 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826017 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949319 0.000000 26 C 8.828428 3.025231 11.105839 1.403814 9.022534 27 C 8.041611 3.778206 9.785989 1.403238 7.817409 28 C 9.876132 4.409236 12.213817 2.425990 9.857289 29 C 9.176681 4.960038 11.021596 2.426899 8.762363 30 C 10.039343 5.218966 12.181363 2.803782 9.743158 31 C 11.268949 6.623843 13.453292 4.232318 10.823931 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666679 3.871360 34 H 2.646680 4.615634 5.107841 6.067951 4.137770 35 H 6.411161 4.871915 5.726660 4.901801 6.528287 36 H 6.153644 5.781690 4.315392 6.398605 6.582581 37 H 7.009776 4.634394 5.932516 5.354967 7.593357 38 H 3.677002 5.670891 5.123913 5.636893 3.138651 39 H 4.687383 7.285906 3.372849 7.435452 4.275811 40 H 5.059318 8.515702 2.162760 9.990764 6.337128 41 H 5.779082 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945254 5.176471 8.215623 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471004 44 H 3.136871 8.480018 6.223237 8.510767 1.081498 45 H 8.942362 2.727344 11.341555 2.165877 9.362297 46 H 7.479931 4.044897 8.891464 2.147419 7.156024 47 H 10.703479 5.067723 13.198255 3.408812 10.743198 48 H 9.535052 5.902241 11.182563 3.410022 8.901876 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707900 5.028335 6.822353 6.262835 7.067341 34 H 7.066005 6.564312 8.294466 7.870202 8.655785 35 H 6.256891 4.668143 7.194354 5.858256 7.028491 36 H 7.707904 6.349594 8.765012 7.592250 8.719503 37 H 6.543164 5.512436 7.634145 6.767540 7.736760 38 H 6.934129 5.335485 7.797965 6.410989 7.574413 39 H 8.812260 7.056630 9.703351 8.133873 9.406229 40 H 11.149391 10.264005 12.389975 11.596261 12.600460 41 H 11.223369 9.518530 12.161472 10.600361 11.882891 42 H 9.150936 8.588426 10.278330 9.779153 10.570119 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581274 8.231416 10.303972 9.056130 10.066728 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387502 3.251305 0.000000 34 H 10.019291 2.606010 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749930 0.000000 36 H 9.998151 2.496626 4.717015 4.526611 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744748 4.034321 2.601601 3.461029 3.493569 39 H 10.556962 4.320250 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650774 6.436854 41 H 13.029531 5.807206 6.601972 6.115736 5.556073 42 H 11.845487 4.914975 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666862 5.398417 5.927473 44 H 11.051099 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863128 7.048856 6.739116 46 H 4.596370 5.574224 4.595035 6.094932 3.779693 47 H 2.676302 8.956377 7.684077 9.112668 8.223835 48 H 2.676193 8.049179 6.786289 8.418498 6.057705 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357643 4.703171 43 H 6.815522 5.592639 6.667332 8.347182 9.355420 44 H 7.266687 8.339095 3.662641 4.659944 7.155293 45 H 8.033950 6.786152 7.429871 9.305705 11.177197 46 H 5.498487 4.863190 4.476360 6.057117 9.519920 47 H 9.759727 8.564839 8.809380 10.753040 13.285380 48 H 7.824536 7.156739 6.530078 8.121808 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653420 9.142832 2.248907 10.002650 0.000000 46 H 8.511190 8.086862 4.799165 7.546984 4.298551 47 H 13.206594 11.058693 4.699853 11.195284 2.451375 48 H 10.553507 10.223834 6.348143 9.081350 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795660261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2533 2088. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000358 -0.000003194 -0.000001987 2 9 0.000000302 -0.000002304 -0.000000753 3 9 -0.000000129 0.000001465 -0.000000240 4 8 -0.000000168 0.000001448 0.000000593 5 7 -0.000000009 -0.000001101 0.000003080 6 7 0.000000163 -0.000000231 -0.000001259 7 7 -0.000000094 0.000000428 0.000003584 8 7 0.000000081 -0.000001220 0.000005245 9 7 -0.000000159 0.000002429 -0.000000041 10 6 0.000000016 0.000000071 0.000000072 11 6 0.000000068 -0.000000379 -0.000001706 12 6 0.000000141 -0.000001407 0.000001300 13 6 -0.000000018 0.000000450 0.000000010 14 6 -0.000000022 0.000001110 -0.000002865 15 6 0.000000322 -0.000001033 -0.000001739 16 6 0.000000037 -0.000000776 -0.000000420 17 6 -0.000000284 0.000002009 0.000000260 18 6 0.000000056 -0.000001205 -0.000001622 19 6 0.000000065 -0.000000441 -0.000000551 20 6 -0.000000298 0.000002366 0.000000269 21 6 -0.000000034 -0.000001699 0.000003806 22 6 0.000000442 -0.000002814 -0.000001888 23 6 -0.000000135 0.000001132 -0.000000164 24 6 0.000000062 -0.000000476 -0.000001138 25 6 -0.000000329 0.000000324 0.000005206 26 6 0.000000223 -0.000001387 -0.000001263 27 6 -0.000000093 0.000001223 -0.000000745 28 6 0.000000154 -0.000000604 -0.000001174 29 6 -0.000000039 0.000001966 -0.000000300 30 6 0.000000084 0.000001086 -0.000000636 31 6 -0.000000699 0.000001618 -0.000000004 32 1 0.000000210 -0.000001348 -0.000002122 33 1 0.000000149 -0.000001491 0.000001432 34 1 0.000000251 -0.000002501 0.000000883 35 1 -0.000000162 0.000002077 -0.000002434 36 1 -0.000000094 0.000001590 -0.000002919 37 1 0.000000052 0.000000728 -0.000004101 38 1 -0.000000260 0.000001565 0.000001818 39 1 -0.000000348 0.000002961 0.000000639 40 1 0.000000201 -0.000001414 -0.000000857 41 1 -0.000000431 0.000003600 0.000000514 42 1 0.000000263 -0.000003028 0.000003410 43 1 0.000000525 -0.000003837 -0.000001970 44 1 -0.000000329 0.000001173 0.000006077 45 1 0.000000360 -0.000002704 -0.000001550 46 1 -0.000000201 0.000001929 -0.000000631 47 1 0.000000159 -0.000001403 -0.000001035 48 1 -0.000000406 0.000003250 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 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 0.000000047 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= -3.00D-11 DEPred=-3.91D-12 R= 7.68D+00 Trust test= 7.68D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.52713842D-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: 0.44534 0.55466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 -0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 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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=-4.234221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712727 2.562052 2 9 0 -3.569344 -1.145712 1.730539 3 9 0 -7.009921 -1.112715 -1.440166 4 8 0 -0.873817 0.292689 -1.257334 5 7 0 -2.132553 2.040585 0.733025 6 7 0 1.550752 -1.017046 0.228920 7 7 0 -1.825367 2.744011 -0.379304 8 7 0 -3.487083 3.761021 0.754726 9 7 0 8.663325 0.924552 -1.671486 10 6 0 -1.561681 -0.208906 -0.138298 11 6 0 -0.886404 -1.561308 0.255633 12 6 0 -1.439517 0.801498 1.027111 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805047 -2.512139 -0.941755 15 6 0 0.478817 -1.382256 0.865496 16 6 0 -3.969024 -0.908905 0.460813 17 6 0 -3.519364 -0.240502 -1.770140 18 6 0 2.652606 -0.967578 1.054374 19 6 0 -5.304029 -1.136676 0.169138 20 6 0 -4.850821 -0.454920 -2.114217 21 6 0 -3.124122 2.658672 1.393076 22 6 0 2.404560 -1.314507 2.360299 23 6 0 -5.722123 -0.899992 -1.132117 24 6 0 3.949584 -0.565401 0.490619 25 6 0 -2.667976 3.763306 -0.322861 26 6 0 5.112976 -0.515794 1.274681 27 6 0 4.036583 -0.219765 -0.866600 28 6 0 6.325370 -0.133880 0.724839 29 6 0 5.244017 0.163747 -1.428398 30 6 0 6.398413 0.209061 -0.633942 31 6 0 7.646700 0.603396 -1.205779 32 1 0 -1.526326 -2.011772 1.020291 33 1 0 -0.381740 1.026955 1.184766 34 1 0 -1.860916 0.400209 1.948565 35 1 0 -0.152377 -2.098503 -1.711920 36 1 0 -1.796673 -2.676626 -1.370949 37 1 0 -0.403207 -3.478140 -0.625121 38 1 0 -1.073604 1.247771 -1.313412 39 1 0 -2.815783 0.099180 -2.521704 40 1 0 -5.988854 -1.485959 0.932594 41 1 0 -5.210556 -0.283225 -3.122437 42 1 0 -3.537364 2.281084 2.318025 43 1 0 3.087668 -1.359738 3.196364 44 1 0 -2.682484 4.530208 -1.085283 45 1 0 5.078441 -0.778187 2.326763 46 1 0 3.139421 -0.256336 -1.473948 47 1 0 7.217694 -0.099658 1.340642 48 1 0 5.299214 0.428899 -2.478912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074699 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337303 8.722392 3.130956 4.813519 7 N 5.929268 4.756347 6.548233 2.772250 1.351461 8 N 7.155210 5.003500 6.401660 4.786113 2.189776 9 N 9.352502 12.864602 15.806790 9.567019 11.116573 10 C 3.860811 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671448 2.970286 6.386005 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259292 3.616167 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661277 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958096 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139854 5.872824 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141734 5.201620 6.621353 25 C 7.071419 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717068 12.437497 6.550300 7.702348 27 C 4.977345 8.090280 11.097368 4.952505 6.762117 28 C 6.077176 9.997030 13.545307 7.479255 8.732974 29 C 6.294782 9.453513 12.320247 6.121583 7.912525 30 C 6.766916 10.333555 13.497426 7.299379 8.831788 31 C 8.191442 11.725228 14.758607 8.526335 10.072649 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269225 3.896045 7.443200 2.597141 2.072888 34 H 3.415771 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943076 6.933364 2.538685 5.199126 36 H 4.784626 3.886552 5.443212 3.111495 5.176061 37 H 3.822166 4.584079 7.064573 3.852313 5.940668 38 H 5.207313 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865796 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185410 6.699324 44 H 8.004502 6.397769 7.120059 4.610580 3.131596 45 H 4.432605 8.676102 12.666103 7.030072 7.904678 46 H 4.910274 7.487807 10.185463 4.056405 6.159569 47 H 6.775011 10.844650 14.532178 8.507406 9.611293 48 H 7.118726 9.942344 12.448709 6.294212 8.255013 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613806 10.723472 12.710802 0.000000 10 C 3.236538 2.974447 4.501665 10.401257 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589696 2.429041 3.609086 10.457772 1.547261 13 C 4.676622 3.424646 4.417045 11.843393 1.535092 14 C 3.025817 5.383727 7.030214 10.099179 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525704 4.317969 4.703920 12.941581 2.577641 17 C 5.505028 3.702887 4.731615 12.238668 2.548810 18 C 1.377645 5.990290 7.755335 6.865801 4.445027 19 C 6.856085 5.240382 5.256581 14.238102 3.867873 20 C 6.840059 4.732489 5.278710 13.591582 3.844895 21 C 6.059753 2.198949 1.324540 12.302139 3.606845 22 C 2.315221 6.470647 7.940422 7.774370 4.816265 23 C 7.400056 5.387967 5.502783 14.510720 4.332961 24 C 2.454967 6.712603 8.607653 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759069 4.127519 26 C 3.746239 7.842359 9.618862 4.833165 6.829475 27 C 2.831109 6.586645 8.664924 4.833637 5.645450 28 C 4.880870 8.714121 10.557243 3.511223 7.934495 29 C 4.216773 7.598326 9.692188 3.511351 6.936912 30 C 5.074218 8.609378 10.595653 2.591959 7.986455 31 C 6.468753 9.746043 11.737772 1.163423 9.305569 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970876 2.734713 4.159713 9.485878 2.161044 34 H 4.074957 3.303581 3.919787 11.141785 2.194438 35 H 2.799475 5.293837 7.179042 9.319716 2.834256 36 H 4.064362 5.510670 6.987080 11.066633 2.768446 37 H 3.256429 6.387342 7.988725 10.133144 3.502421 38 H 3.794131 1.917405 4.051976 9.748871 1.934172 39 H 5.280011 3.544846 4.959307 11.540106 2.710778 40 H 7.586877 6.078516 5.815609 15.075748 4.730490 41 H 7.581911 5.305511 5.861628 14.001735 4.714329 42 H 6.413342 3.228129 2.153288 12.907874 4.017075 43 H 3.359356 7.332399 8.683957 7.746089 5.836165 44 H 7.100665 2.103225 2.150503 11.919386 4.961067 45 H 4.111276 8.209218 9.820587 5.633535 7.105761 46 H 2.449960 5.903342 8.063293 5.652172 4.887389 47 H 5.847372 9.634398 11.394752 3.494535 8.903742 48 H 4.845005 7.779959 9.937729 3.494976 7.277166 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221034 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178117 6.532587 24 C 4.943059 5.585575 7.055354 5.333667 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688177 8.337499 6.627290 4.732190 27 C 5.224457 5.883604 7.089640 5.357425 4.124227 28 C 7.366641 7.826862 9.445986 7.699123 5.980001 29 C 6.587400 7.148837 8.359963 6.632372 5.509919 30 C 7.549445 8.033880 9.461545 7.706459 6.310486 31 C 8.923874 9.358652 10.762275 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465528 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831419 8.593215 6.950196 4.863820 46 H 4.571834 5.323625 6.260982 4.575008 3.717460 47 H 8.306026 8.709631 10.421895 8.682958 6.876284 48 H 7.049860 7.605361 8.620294 6.947989 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828982 4.544742 4.997704 22 C 6.662967 7.301156 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810363 1.470278 9.276802 9.178481 25 C 4.912884 4.341653 7.251664 5.585755 5.076140 26 C 9.126863 9.157729 2.511187 10.493889 10.524523 27 C 8.144120 7.609806 2.482893 9.442484 8.977627 28 C 10.326903 10.156529 3.780587 11.685774 11.535621 29 C 9.465719 8.779354 3.762906 10.747302 10.137004 30 C 10.484851 9.992765 4.273870 11.806909 11.365622 31 C 11.831721 11.212120 5.702387 13.139239 12.575107 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749080 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128542 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803313 7.103967 4.406801 5.371745 43 H 7.581780 8.340966 2.220628 8.923812 9.593778 44 H 5.799100 4.891736 7.954054 6.368646 5.532802 45 H 9.238803 9.539181 2.745818 10.610351 10.881960 46 H 7.395886 6.665388 2.671192 8.646766 8.018313 47 H 11.250406 11.179500 4.655670 12.619087 12.558316 48 H 9.814884 8.872303 4.630204 11.040469 10.194967 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826007 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632855 7.949311 0.000000 26 C 8.828422 3.025231 11.105838 1.403814 9.022530 27 C 8.041594 3.778206 9.785987 1.403238 7.817392 28 C 9.876122 4.409236 12.213816 2.425990 9.857282 29 C 9.176661 4.960038 11.021595 2.426899 8.762343 30 C 10.039326 5.218966 12.181362 2.803782 9.743143 31 C 11.268931 6.623842 13.453290 4.232318 10.823913 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666670 3.871360 34 H 2.646680 4.615632 5.107841 6.067943 4.137770 35 H 6.411161 4.871914 5.726663 4.901803 6.528287 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634393 5.932517 5.354972 7.593357 38 H 3.677002 5.670894 5.123912 5.636891 3.138651 39 H 4.687385 7.285907 3.372849 7.435452 4.275813 40 H 5.059319 8.515700 2.162760 9.990762 6.337127 41 H 5.779085 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945252 5.176474 8.215612 3.150730 43 H 7.614841 1.080596 9.826471 2.948716 8.471007 44 H 3.136871 8.480020 6.223237 8.510759 1.081498 45 H 8.942361 2.727344 11.341555 2.165877 9.362299 46 H 7.479911 4.044897 8.891462 2.147419 7.156003 47 H 10.703471 5.067723 13.198255 3.408812 10.743193 48 H 9.535028 5.902241 11.182561 3.410022 8.901850 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707894 5.028319 6.822345 6.262818 7.067328 34 H 7.066000 6.564299 8.294459 7.870189 8.655773 35 H 6.256892 4.668148 7.194355 5.858262 7.028495 36 H 7.707904 6.349599 8.765013 7.592255 8.719507 37 H 6.543166 5.512446 7.634149 6.767551 7.736768 38 H 6.934130 5.335477 7.797964 6.410980 7.574407 39 H 8.812261 7.056629 9.703352 8.133871 9.406228 40 H 11.149389 10.264002 12.389972 11.596259 12.600458 41 H 11.223371 9.518530 12.161473 10.600361 11.882892 42 H 9.150928 8.588409 10.278318 9.779134 10.570103 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581271 8.231399 10.303965 9.056110 10.066713 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387488 3.251306 0.000000 34 H 10.019278 2.606012 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526612 1.776005 37 H 9.044175 2.473664 4.855104 4.877537 1.774104 38 H 8.744741 4.034321 2.601602 3.461029 3.493568 39 H 10.556961 4.320249 4.530260 4.581015 3.546730 40 H 13.959455 4.494255 6.149639 4.650774 6.436857 41 H 13.029532 5.807204 6.601972 6.115737 5.556075 42 H 11.845468 4.914977 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666864 5.398417 5.927472 44 H 11.051082 6.969050 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863129 7.048854 6.739114 46 H 4.596370 5.574224 4.595016 6.094918 3.779701 47 H 2.676302 8.956377 7.684071 9.112662 8.223835 48 H 2.676192 8.049180 6.786269 8.418482 6.057713 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420079 7.187052 4.508347 5.357645 4.703173 43 H 6.815521 5.592637 6.667336 8.347184 9.355418 44 H 7.266686 8.339095 3.662640 4.659945 7.155291 45 H 8.033949 6.786151 7.429875 9.305707 11.177195 46 H 5.498493 4.863203 4.476347 6.057114 9.519917 47 H 9.759728 8.564841 8.809381 10.753042 13.285377 48 H 7.824543 7.156752 6.530065 8.121805 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485545 7.610395 0.000000 44 H 5.806056 4.167960 9.290781 0.000000 45 H 11.653422 9.142829 2.248907 10.002654 0.000000 46 H 8.511190 8.086842 4.799165 7.546962 4.298550 47 H 13.206596 11.058684 4.699853 11.195280 2.451375 48 H 10.553507 10.223811 6.348142 9.081323 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797827387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000485 -0.000003123 -0.000002161 2 9 0.000000287 -0.000002301 -0.000000804 3 9 -0.000000187 0.000001452 -0.000000258 4 8 -0.000000208 0.000001507 0.000000609 5 7 0.000000025 -0.000000980 0.000002869 6 7 0.000000007 -0.000000244 -0.000001403 7 7 -0.000000212 0.000000332 0.000003853 8 7 -0.000000132 -0.000001028 0.000005256 9 7 -0.000000330 0.000002371 0.000000037 10 6 -0.000000041 0.000000092 0.000000095 11 6 0.000000125 -0.000000382 -0.000001660 12 6 0.000000102 -0.000001321 0.000001320 13 6 -0.000000076 0.000000421 -0.000000013 14 6 -0.000000037 0.000001102 -0.000002856 15 6 0.000000093 -0.000001091 -0.000001620 16 6 0.000000158 -0.000000738 -0.000000460 17 6 -0.000000218 0.000002004 0.000000368 18 6 0.000000272 -0.000001229 -0.000001373 19 6 0.000000075 -0.000000460 -0.000000501 20 6 -0.000000264 0.000002388 0.000000234 21 6 0.000000172 -0.000001962 0.000003840 22 6 0.000000357 -0.000002835 -0.000001813 23 6 -0.000000129 0.000001130 -0.000000171 24 6 0.000000105 -0.000000459 -0.000001150 25 6 -0.000000124 0.000000227 0.000005075 26 6 0.000000204 -0.000001386 -0.000001228 27 6 -0.000000134 0.000001205 -0.000000737 28 6 0.000000084 -0.000000687 -0.000000838 29 6 -0.000000298 0.000001947 -0.000000506 30 6 -0.000000177 0.000000994 -0.000000510 31 6 0.000000046 0.000001850 -0.000000347 32 1 0.000000239 -0.000001337 -0.000002155 33 1 0.000000108 -0.000001502 0.000001437 34 1 0.000000272 -0.000002495 0.000000865 35 1 -0.000000159 0.000002070 -0.000002451 36 1 -0.000000079 0.000001587 -0.000002920 37 1 0.000000054 0.000000725 -0.000004110 38 1 -0.000000225 0.000001535 0.000001792 39 1 -0.000000379 0.000002960 0.000000644 40 1 0.000000187 -0.000001424 -0.000000853 41 1 -0.000000441 0.000003602 0.000000510 42 1 0.000000226 -0.000003023 0.000003437 43 1 0.000000507 -0.000003830 -0.000002010 44 1 -0.000000352 0.000001220 0.000006069 45 1 0.000000367 -0.000002676 -0.000001579 46 1 -0.000000203 0.000001918 -0.000000657 47 1 0.000000212 -0.000001374 -0.000001037 48 1 -0.000000365 0.000003246 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001644 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 0.000000024 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= -2.09D-11 DEPred=-4.23D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.96674916D-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: 0.89495 0.10505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 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-3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-4.994484D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712719 2.562055 2 9 0 -3.569345 -1.145716 1.730538 3 9 0 -7.009918 -1.112720 -1.440172 4 8 0 -0.873816 0.292693 -1.257331 5 7 0 -2.132558 2.040586 0.733028 6 7 0 1.550753 -1.017044 0.228920 7 7 0 -1.825370 2.744013 -0.379299 8 7 0 -3.487090 3.761020 0.754729 9 7 0 8.663329 0.924541 -1.671492 10 6 0 -1.561681 -0.208904 -0.138296 11 6 0 -0.886404 -1.561305 0.255634 12 6 0 -1.439520 0.801499 1.027114 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805045 -2.512136 -0.941754 15 6 0 0.478817 -1.382252 0.865498 16 6 0 -3.969024 -0.908907 0.460811 17 6 0 -3.519362 -0.240500 -1.770140 18 6 0 2.652607 -0.967575 1.054375 19 6 0 -5.304028 -1.136679 0.169134 20 6 0 -4.850819 -0.454919 -2.114219 21 6 0 -3.124129 2.658670 1.393078 22 6 0 2.404560 -1.314500 2.360300 23 6 0 -5.722121 -0.899994 -1.132121 24 6 0 3.949586 -0.565401 0.490619 25 6 0 -2.667981 3.763306 -0.322857 26 6 0 5.112977 -0.515794 1.274680 27 6 0 4.036585 -0.219768 -0.866602 28 6 0 6.325372 -0.133882 0.724836 29 6 0 5.244019 0.163742 -1.428400 30 6 0 6.398416 0.209055 -0.633945 31 6 0 7.646702 0.603387 -1.205783 32 1 0 -1.526325 -2.011770 1.020292 33 1 0 -0.381744 1.026957 1.184771 34 1 0 -1.860921 0.400208 1.948568 35 1 0 -0.152376 -2.098499 -1.711919 36 1 0 -1.796671 -2.676624 -1.370948 37 1 0 -0.403204 -3.478137 -0.625121 38 1 0 -1.073604 1.247775 -1.313408 39 1 0 -2.815781 0.099184 -2.521704 40 1 0 -5.988854 -1.485965 0.932589 41 1 0 -5.210553 -0.283223 -3.122440 42 1 0 -3.537373 2.281080 2.318025 43 1 0 3.087669 -1.359729 3.196365 44 1 0 -2.682488 4.530210 -1.085278 45 1 0 5.078443 -0.778185 2.326763 46 1 0 3.139422 -0.256339 -1.473949 47 1 0 7.217696 -0.099660 1.340640 48 1 0 5.299216 0.428891 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074696 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813523 7 N 5.929264 4.756348 6.548234 2.772250 1.351461 8 N 7.155207 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864606 15.806790 9.567021 11.116584 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671445 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958094 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139852 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141734 5.201620 6.621359 25 C 7.071416 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717071 12.437497 6.550300 7.702353 27 C 4.977345 8.090283 11.097368 4.952506 6.762125 28 C 6.077176 9.997033 13.545307 7.479256 8.732981 29 C 6.294782 9.453515 12.320246 6.121585 7.912534 30 C 6.766916 10.333559 13.497426 7.299381 8.831796 31 C 8.191442 11.725232 14.758607 8.526337 10.072659 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269221 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943075 6.933361 2.538686 5.199126 36 H 4.784627 3.886549 5.443210 3.111496 5.176060 37 H 3.822169 4.584077 7.064572 3.852314 5.940668 38 H 5.207310 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865795 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185408 6.699324 44 H 8.004498 6.397771 7.120060 4.610580 3.131596 45 H 4.432605 8.676105 12.666104 7.030071 7.904682 46 H 4.910274 7.487809 10.185462 4.056407 6.159576 47 H 6.775011 10.844654 14.532178 8.507406 9.611300 48 H 7.118726 9.942346 12.448708 6.294215 8.255023 6 7 8 9 10 6 N 0.000000 7 N 5.090550 0.000000 8 N 6.963206 2.254247 0.000000 9 N 7.613807 10.723481 12.710816 0.000000 10 C 3.236539 2.974447 4.501665 10.401261 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589700 2.429041 3.609086 10.457780 1.547261 13 C 4.676623 3.424647 4.417045 11.843395 1.535092 14 C 3.025816 5.383728 7.030213 10.099176 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525704 4.317970 4.703920 12.941584 2.577641 17 C 5.505028 3.702887 4.731614 12.238669 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240383 5.256581 14.238104 3.867873 20 C 6.840059 4.732489 5.278708 13.591582 3.844895 21 C 6.059757 2.198949 1.324540 12.302152 3.606845 22 C 2.315221 6.470645 7.940422 7.774370 4.816264 23 C 7.400056 5.387968 5.502783 14.510721 4.332961 24 C 2.454967 6.712607 8.607660 5.395741 5.558479 25 C 6.399525 1.323683 1.353564 11.759081 4.127519 26 C 3.746239 7.842363 9.618869 4.833165 6.829477 27 C 2.831109 6.586652 8.664933 4.833638 5.645452 28 C 4.880870 8.714127 10.557252 3.511223 7.934497 29 C 4.216774 7.598334 9.692199 3.511351 6.936915 30 C 5.074218 8.609385 10.595664 2.591960 7.986458 31 C 6.468753 9.746052 11.737784 1.163423 9.305573 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970881 2.734713 4.159713 9.485888 2.161044 34 H 4.074961 3.303581 3.919787 11.141794 2.194438 35 H 2.799474 5.293838 7.179041 9.319713 2.834256 36 H 4.064361 5.510671 6.987079 11.066630 2.768446 37 H 3.256426 6.387342 7.988725 10.133138 3.502421 38 H 3.794131 1.917406 4.051976 9.748875 1.934172 39 H 5.280011 3.544846 4.959305 11.540105 2.710778 40 H 7.586878 6.078517 5.815609 15.075750 4.730490 41 H 7.581910 5.305511 5.861626 14.001733 4.714329 42 H 6.413346 3.228129 2.153288 12.907888 4.017075 43 H 3.359356 7.332396 8.683957 7.746090 5.836165 44 H 7.100667 2.103225 2.150503 11.919398 4.961067 45 H 4.111276 8.209220 9.820592 5.633535 7.105762 46 H 2.449960 5.903350 8.063302 5.652172 4.887391 47 H 5.847372 9.634403 11.394761 3.494535 8.903744 48 H 4.845005 7.779968 9.937741 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585580 7.055355 5.333665 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688182 8.337501 6.627288 4.732190 27 C 5.224457 5.883610 7.089641 5.357422 4.124227 28 C 7.366641 7.826868 9.445988 7.699121 5.980002 29 C 6.587400 7.148845 8.359964 6.632369 5.509919 30 C 7.549445 8.033887 9.461547 7.706456 6.310486 31 C 8.923874 9.358660 10.762277 9.011561 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831422 8.593216 6.950195 4.863821 46 H 4.571834 5.323631 6.260983 4.575005 3.717460 47 H 8.306026 8.709637 10.421896 8.682956 6.876285 48 H 7.049860 7.605369 8.620296 6.947986 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828986 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178480 25 C 4.912884 4.341653 7.251666 5.585755 5.076139 26 C 9.126865 9.157729 2.511187 10.493890 10.524523 27 C 8.144121 7.609806 2.482893 9.442485 8.977627 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465720 8.779354 3.762906 10.747302 10.137003 30 C 10.484853 9.992765 4.273870 11.806910 11.365621 31 C 11.831723 11.212121 5.702387 13.139241 12.575107 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633517 5.471903 5.749080 34 H 2.893321 4.121860 4.800244 4.169340 5.116343 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103972 4.406800 5.371743 43 H 7.581781 8.340966 2.220628 8.923814 9.593778 44 H 5.799101 4.891735 7.954055 6.368647 5.532802 45 H 9.238806 9.539181 2.745819 10.610353 10.881960 46 H 7.395887 6.665387 2.671192 8.646767 8.018312 47 H 11.250408 11.179500 4.655670 12.619089 12.558316 48 H 9.814885 8.872303 4.630204 11.040469 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826014 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949316 0.000000 26 C 8.828429 3.025231 11.105839 1.403814 9.022535 27 C 8.041602 3.778206 9.785987 1.403238 7.817399 28 C 9.876131 4.409236 12.213817 2.425990 9.857289 29 C 9.176672 4.960038 11.021595 2.426899 8.762353 30 C 10.039337 5.218966 12.181362 2.803782 9.743152 31 C 11.268943 6.623843 13.453291 4.232318 10.823924 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666676 3.871360 34 H 2.646680 4.615634 5.107841 6.067948 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634394 5.932516 5.354968 7.593357 38 H 3.677002 5.670892 5.123913 5.636892 3.138651 39 H 4.687383 7.285906 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990764 6.337129 41 H 5.779083 9.440017 2.145572 9.850987 5.538659 42 H 1.081144 6.945254 5.176472 8.215620 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471004 44 H 3.136871 8.480018 6.223237 8.510764 1.081498 45 H 8.942367 2.727344 11.341556 2.165877 9.362303 46 H 7.479919 4.044897 8.891461 2.147419 7.156011 47 H 10.703480 5.067723 13.198256 3.408812 10.743200 48 H 9.535039 5.902241 11.182561 3.410022 8.901861 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707900 5.028328 6.822353 6.262828 7.067337 34 H 7.066006 6.564306 8.294466 7.870197 8.655781 35 H 6.256890 4.668146 7.194353 5.858259 7.028493 36 H 7.707903 6.349596 8.765012 7.592252 8.719504 37 H 6.543163 5.512441 7.634145 6.767545 7.736763 38 H 6.934131 5.335480 7.797966 6.410984 7.574410 39 H 8.812260 7.056628 9.703351 8.133871 9.406228 40 H 11.149391 10.264003 12.389974 11.596260 12.600459 41 H 11.223370 9.518528 12.161472 10.600359 11.882891 42 H 9.150936 8.588418 10.278328 9.779144 10.570114 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581276 8.231406 10.303971 9.056119 10.066722 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387497 3.251305 0.000000 34 H 10.019287 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267541 4.749930 0.000000 36 H 9.998152 2.496627 4.717015 4.526611 1.776005 37 H 9.044170 2.473664 4.855104 4.877537 1.774104 38 H 8.744745 4.034321 2.601602 3.461029 3.493569 39 H 10.556961 4.320250 4.530260 4.581015 3.546729 40 H 13.959457 4.494255 6.149639 4.650774 6.436855 41 H 13.029531 5.807206 6.601972 6.115736 5.556073 42 H 11.845481 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666862 5.398418 5.927473 44 H 11.051092 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863133 7.048859 6.739114 46 H 4.596370 5.574224 4.595024 6.094924 3.779698 47 H 2.676302 8.956377 7.684078 9.112668 8.223834 48 H 2.676193 8.049179 6.786279 8.418490 6.057709 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929335 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357643 4.703172 43 H 6.815521 5.592638 6.667333 8.347183 9.355420 44 H 7.266687 8.339095 3.662640 4.659944 7.155293 45 H 8.033948 6.786149 7.429875 9.305707 11.177197 46 H 5.498491 4.863198 4.476351 6.057114 9.519917 47 H 9.759726 8.564837 8.809382 10.753041 13.285380 48 H 7.824540 7.156746 6.530070 8.121805 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806056 4.167960 9.290778 0.000000 45 H 11.653422 9.142837 2.248908 10.002656 0.000000 46 H 8.511188 8.086851 4.799165 7.546970 4.298550 47 H 13.206595 11.058694 4.699853 11.195286 2.451375 48 H 10.553505 10.223822 6.348142 9.081335 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796386298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000498 -0.000003113 -0.000002229 2 9 0.000000288 -0.000002298 -0.000000790 3 9 -0.000000196 0.000001455 -0.000000255 4 8 -0.000000206 0.000001513 0.000000602 5 7 0.000000008 -0.000000892 0.000002843 6 7 -0.000000052 -0.000000237 -0.000001484 7 7 -0.000000248 0.000000288 0.000003902 8 7 -0.000000153 -0.000000989 0.000005311 9 7 -0.000000316 0.000002381 0.000000033 10 6 -0.000000055 0.000000066 0.000000128 11 6 0.000000142 -0.000000348 -0.000001661 12 6 0.000000089 -0.000001296 0.000001324 13 6 -0.000000103 0.000000422 -0.000000068 14 6 -0.000000032 0.000001098 -0.000002857 15 6 0.000000078 -0.000001135 -0.000001546 16 6 0.000000169 -0.000000731 -0.000000487 17 6 -0.000000183 0.000001996 0.000000421 18 6 0.000000313 -0.000001219 -0.000001268 19 6 0.000000077 -0.000000457 -0.000000486 20 6 -0.000000265 0.000002385 0.000000224 21 6 0.000000227 -0.000002071 0.000003852 22 6 0.000000330 -0.000002869 -0.000001791 23 6 -0.000000130 0.000001132 -0.000000169 24 6 0.000000122 -0.000000455 -0.000001179 25 6 -0.000000075 0.000000213 0.000004993 26 6 0.000000259 -0.000001379 -0.000001233 27 6 -0.000000103 0.000001223 -0.000000790 28 6 0.000000092 -0.000000662 -0.000000945 29 6 -0.000000214 0.000001951 -0.000000432 30 6 -0.000000137 0.000001009 -0.000000516 31 6 -0.000000128 0.000001796 -0.000000271 32 1 0.000000248 -0.000001338 -0.000002159 33 1 0.000000102 -0.000001507 0.000001434 34 1 0.000000281 -0.000002489 0.000000848 35 1 -0.000000163 0.000002070 -0.000002445 36 1 -0.000000079 0.000001587 -0.000002921 37 1 0.000000053 0.000000725 -0.000004111 38 1 -0.000000229 0.000001527 0.000001796 39 1 -0.000000379 0.000002954 0.000000638 40 1 0.000000185 -0.000001419 -0.000000854 41 1 -0.000000446 0.000003601 0.000000504 42 1 0.000000222 -0.000002997 0.000003432 43 1 0.000000518 -0.000003828 -0.000002021 44 1 -0.000000363 0.000001230 0.000006066 45 1 0.000000355 -0.000002684 -0.000001570 46 1 -0.000000220 0.000001917 -0.000000653 47 1 0.000000192 -0.000001377 -0.000001048 48 1 -0.000000372 0.000003249 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000028 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 Trust test= 0.00D+00 RLast= 9.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.26409730D-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= 5.24893242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003672 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 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2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92506 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 0.00000 0.00000 0.00001 0.00001 -2.98928 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82388 D35 1.22381 0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 -0.00000 0.00000 0.00000 0.00000 1.17115 D37 -2.94078 -0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89307 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.93701 D67 -0.11122 0.00000 0.00000 0.00002 0.00002 -0.11120 D68 2.99902 0.00000 0.00000 0.00002 0.00002 2.99904 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13830 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00000 0.00004 0.00004 -3.12376 D90 0.01807 0.00000 0.00000 0.00004 0.00004 0.01811 D91 0.01640 0.00000 0.00000 0.00004 0.00004 0.01644 D92 -3.12492 0.00000 0.00000 0.00004 0.00004 -3.12488 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 0.00001 0.00001 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.820169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712749 2.562054 2 9 0 -3.569342 -1.145695 1.730548 3 9 0 -7.009925 -1.112710 -1.440150 4 8 0 -0.873815 0.292669 -1.257343 5 7 0 -2.132538 2.040587 0.733005 6 7 0 1.550748 -1.017050 0.228926 7 7 0 -1.825352 2.744002 -0.379330 8 7 0 -3.487057 3.761032 0.754697 9 7 0 8.663307 0.924601 -1.671476 10 6 0 -1.561679 -0.208914 -0.138301 11 6 0 -0.886408 -1.561315 0.255639 12 6 0 -1.439508 0.801498 1.027100 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805053 -2.512154 -0.941743 15 6 0 0.478813 -1.382265 0.865501 16 6 0 -3.969024 -0.908897 0.460821 17 6 0 -3.519365 -0.240515 -1.770139 18 6 0 2.652604 -0.967588 1.054379 19 6 0 -5.304030 -1.136664 0.169150 20 6 0 -4.850824 -0.454930 -2.114211 21 6 0 -3.124100 2.658686 1.393055 22 6 0 2.404560 -1.314527 2.360301 23 6 0 -5.722126 -0.899990 -1.132106 24 6 0 3.949579 -0.565403 0.490624 25 6 0 -2.667954 3.763302 -0.322893 26 6 0 5.112982 -0.515845 1.274673 27 6 0 4.036564 -0.219707 -0.866581 28 6 0 6.325373 -0.133918 0.724831 29 6 0 5.243994 0.163819 -1.428377 30 6 0 6.398401 0.209084 -0.633935 31 6 0 7.646684 0.603433 -1.205770 32 1 0 -1.526332 -2.011773 1.020299 33 1 0 -0.381729 1.026951 1.184751 34 1 0 -1.860907 0.400218 1.948558 35 1 0 -0.152381 -2.098526 -1.711911 36 1 0 -1.796680 -2.676640 -1.370937 37 1 0 -0.403218 -3.478156 -0.625104 38 1 0 -1.073598 1.247751 -1.313428 39 1 0 -2.815784 0.099157 -2.521708 40 1 0 -5.988856 -1.485939 0.932610 41 1 0 -5.210560 -0.283242 -3.122432 42 1 0 -3.537341 2.281108 2.318009 43 1 0 3.087669 -1.359760 3.196365 44 1 0 -2.682460 4.530198 -1.085322 45 1 0 5.078460 -0.778289 2.326743 46 1 0 3.139392 -0.256242 -1.473918 47 1 0 7.217705 -0.099734 1.340624 48 1 0 5.299180 0.429018 -2.478880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074715 3.634817 6.201193 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130953 4.813506 7 N 5.929285 4.756346 6.548234 2.772248 1.351460 8 N 7.155227 5.003502 6.401665 4.786113 2.189777 9 N 9.352503 12.864587 15.806782 9.567003 11.116529 10 C 3.860819 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671463 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372145 4.139073 2.420147 2.919261 14 C 3.916585 4.080397 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661270 19 C 6.536951 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958113 3.845186 6.111475 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139861 5.872831 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141731 5.201616 6.621335 25 C 7.071437 5.396978 6.623932 4.017141 2.090296 26 C 4.702049 8.717069 12.437499 6.550308 7.702357 27 C 4.977344 8.090262 11.097358 4.952479 6.762058 28 C 6.077177 9.997027 13.545308 7.479258 8.732972 29 C 6.294781 9.453493 12.320236 6.121556 7.912462 30 C 6.766916 10.333543 13.497420 7.299367 8.831753 31 C 8.191442 11.725215 14.758600 8.526321 10.072609 32 H 2.767058 2.329900 6.077164 3.305130 4.107511 33 H 3.269244 3.896044 7.443201 2.597141 2.072888 34 H 3.415785 2.314331 6.347022 3.356147 2.059651 35 H 4.385575 4.943079 6.933369 2.538684 5.199125 36 H 4.784620 3.886558 5.443216 3.111491 5.176061 37 H 3.822153 4.584082 7.064574 3.852312 5.940668 38 H 5.207326 4.606856 6.389665 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570315 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865812 3.476941 6.140082 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185418 6.699333 44 H 8.004520 6.397769 7.120061 4.610579 3.131596 45 H 4.432607 8.676112 12.666111 7.030092 7.904717 46 H 4.910272 7.487780 10.185447 4.056358 6.159479 47 H 6.775012 10.844652 14.532182 8.507416 9.611307 48 H 7.118725 9.942318 12.448693 6.294173 8.254925 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963187 2.254247 0.000000 9 N 7.613806 10.723424 12.710743 0.000000 10 C 3.236532 2.974446 4.501666 10.401242 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589683 2.429041 3.609086 10.457740 1.547261 13 C 4.676619 3.424645 4.417048 11.843380 1.535092 14 C 3.025823 5.383725 7.030215 10.099190 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525699 4.317969 4.703923 12.941569 2.577641 17 C 5.505026 3.702887 4.731619 12.238658 2.548809 18 C 1.377645 5.990284 7.755326 6.865801 4.445025 19 C 6.856082 5.240382 5.256585 14.238091 3.867873 20 C 6.840058 4.732489 5.278715 13.591573 3.844895 21 C 6.059739 2.198949 1.324540 12.302088 3.606846 22 C 2.315221 6.470656 7.940429 7.774371 4.816269 23 C 7.400054 5.387967 5.502788 14.510711 4.332961 24 C 2.454967 6.712586 8.607632 5.395741 5.558471 25 C 6.399509 1.323683 1.353564 11.759012 4.127519 26 C 3.746239 7.842372 9.618873 4.833165 6.829480 27 C 2.831108 6.586580 8.664854 4.833638 5.645426 28 C 4.880870 8.714121 10.557239 3.511223 7.934495 29 C 4.216773 7.598256 9.692111 3.511351 6.936888 30 C 5.074217 8.609341 10.595608 2.591960 7.986442 31 C 6.468752 9.745999 11.737719 1.163423 9.305555 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970860 2.734714 4.159712 9.485841 2.161043 34 H 4.074945 3.303581 3.919787 11.141755 2.194438 35 H 2.799480 5.293834 7.179042 9.319726 2.834256 36 H 4.064366 5.510668 6.987082 11.066643 2.768445 37 H 3.256438 6.387340 7.988726 10.133166 3.502421 38 H 3.794124 1.917404 4.051975 9.748844 1.934172 39 H 5.280010 3.544847 4.959311 11.540095 2.710778 40 H 7.586874 6.078515 5.815613 15.075737 4.730490 41 H 7.581910 5.305511 5.861634 14.001727 4.714329 42 H 6.413327 3.228129 2.153288 12.907824 4.017077 43 H 3.359356 7.332410 8.683966 7.746091 5.836170 44 H 7.100652 2.103225 2.150503 11.919326 4.961066 45 H 4.111276 8.209262 9.820633 5.633535 7.105777 46 H 2.449959 5.903243 8.063191 5.652172 4.887350 47 H 5.847371 9.634416 11.394769 3.494535 8.903748 48 H 4.845004 7.779859 9.937620 3.494976 7.277132 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397086 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533953 3.634701 6.129180 5.439539 22 C 3.914202 4.586049 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585560 7.055350 5.333671 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688184 8.337504 6.627284 4.732190 27 C 5.224456 5.883557 7.089621 5.357445 4.124226 28 C 7.366640 7.826860 9.445987 7.699121 5.980001 29 C 6.587399 7.148790 8.359944 6.632392 5.509918 30 C 7.549444 8.033854 9.461535 7.706468 6.310485 31 C 8.923873 9.358623 10.762263 9.011574 7.720851 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767402 3.870589 2.131180 3.654897 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944154 6.408334 5.626685 43 H 4.947907 5.465535 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831449 8.593229 6.950181 4.863821 46 H 4.571832 5.323554 6.260953 4.575041 3.717458 47 H 8.306026 8.709641 10.421900 8.682951 6.876285 48 H 7.049859 7.605297 8.620267 6.948017 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783694 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308991 6.828973 4.544747 4.997709 22 C 6.662967 7.301159 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276798 9.178479 25 C 4.912885 4.341655 7.251657 5.585756 5.076142 26 C 9.126866 9.157735 2.511187 10.493890 10.524527 27 C 8.144103 7.609791 2.482893 9.442470 8.977615 28 C 10.326902 10.156530 3.780588 11.685773 11.535623 29 C 9.465701 8.779337 3.762906 10.747287 10.136990 30 C 10.484841 9.992757 4.273870 11.806900 11.365615 31 C 11.831709 11.212111 5.702387 13.139229 12.575099 32 H 2.737900 3.859544 4.307550 3.970047 4.827128 33 H 4.140080 4.492505 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346540 3.010267 5.347816 4.128547 3.849188 37 H 4.527173 4.637218 4.296703 5.489206 5.580191 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352851 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803318 7.103957 4.406807 5.371752 43 H 7.581780 8.340969 2.220628 8.923811 9.593780 44 H 5.799100 4.891737 7.954048 6.368647 5.532804 45 H 9.238814 9.539195 2.745819 10.610360 10.881972 46 H 7.395861 6.665362 2.671191 8.646745 8.018292 47 H 11.250409 11.179506 4.655670 12.619090 12.558322 48 H 9.814859 8.872278 4.630204 11.040448 10.194946 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078420 8.855042 0.000000 24 C 7.825986 2.538497 9.812598 0.000000 25 C 2.091106 7.662524 5.632857 7.949292 0.000000 26 C 8.828430 3.025233 11.105841 1.403814 9.022543 27 C 8.041530 3.778206 9.785975 1.403238 7.817321 28 C 9.876117 4.409238 12.213817 2.425990 9.857280 29 C 9.176592 4.960038 11.021581 2.426899 8.762265 30 C 10.039286 5.218967 12.181355 2.803782 9.743101 31 C 11.268884 6.623844 13.453282 4.232318 10.823863 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197897 3.824636 6.131946 4.666651 3.871361 34 H 2.646680 4.615636 5.107841 6.067928 4.137770 35 H 6.411162 4.871911 5.726668 4.901807 6.528285 36 H 6.153649 5.781687 4.315398 6.398611 6.582580 37 H 7.009778 4.634387 5.932518 5.354981 7.593357 38 H 3.677002 5.670903 5.123913 5.636883 3.138650 39 H 4.687389 7.285911 3.372849 7.435451 4.275815 40 H 5.059323 8.515698 2.162760 9.990757 6.337129 41 H 5.779090 9.440020 2.145572 9.850987 5.538663 42 H 1.081144 6.945255 5.176481 8.215591 3.150730 43 H 7.614848 1.080596 9.826471 2.948716 8.471017 44 H 3.136871 8.480030 6.223238 8.510740 1.081498 45 H 8.942402 2.727347 11.341565 2.165877 9.362347 46 H 7.479818 4.044896 8.891443 2.147419 7.155897 47 H 10.703484 5.067725 13.198259 3.408811 10.743212 48 H 9.534933 5.902241 11.182542 3.410022 8.901738 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707903 5.028263 6.822343 6.262763 7.067297 34 H 7.066005 6.564258 8.294455 7.870146 8.655748 35 H 6.256885 4.668169 7.194352 5.858282 7.028503 36 H 7.707899 6.349616 8.765011 7.592272 8.719514 37 H 6.543157 5.512482 7.634146 6.767587 7.736785 38 H 6.934141 5.335435 7.797967 6.410936 7.574386 39 H 8.812268 7.056613 9.703355 8.133854 9.406221 40 H 11.149390 10.263989 12.389970 11.596244 12.600449 41 H 11.223376 9.518519 12.161476 10.600349 11.882887 42 H 9.150934 8.588348 10.278312 9.779068 10.570063 43 H 2.916674 4.325235 4.253692 5.325343 5.300323 44 H 9.581286 8.231326 10.303965 9.056027 10.066669 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387454 3.251307 0.000000 34 H 10.019250 2.606014 1.778809 0.000000 35 H 8.269352 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776005 37 H 9.044196 2.473664 4.855102 4.877538 1.774104 38 H 8.744716 4.034321 2.601603 3.461029 3.493566 39 H 10.556952 4.320246 4.530261 4.581016 3.546731 40 H 13.959445 4.494253 6.149639 4.650774 6.436862 41 H 13.029525 5.807201 6.601973 6.115737 5.556078 42 H 11.845423 4.914981 3.579815 2.546502 6.846854 43 H 6.634572 5.142897 4.666873 5.398421 5.927468 44 H 11.051028 6.969050 4.766481 5.190001 7.122773 45 H 4.580784 6.844819 5.863164 7.048881 6.739098 46 H 4.596371 5.574225 4.594932 6.094857 3.779739 47 H 2.676302 8.956377 7.684082 9.112669 8.223826 48 H 2.676193 8.049181 6.786195 8.418425 6.057742 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929345 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420085 7.187055 4.508347 5.357650 4.703179 43 H 6.815518 5.592630 6.667346 8.347188 9.355416 44 H 7.266684 8.339093 3.662639 4.659946 7.155292 45 H 8.033935 6.786123 7.429906 9.305722 11.177202 46 H 5.498521 4.863261 4.476276 6.057087 9.519898 47 H 9.759721 8.564829 8.809394 10.753050 13.285379 48 H 7.824568 7.156803 6.530000 8.121778 11.946760 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485547 7.610400 0.000000 44 H 5.806058 4.167960 9.290794 0.000000 45 H 11.653434 9.142867 2.248911 10.002705 0.000000 46 H 8.511172 8.086757 4.799164 7.546853 4.298551 47 H 13.206602 11.058694 4.699856 11.195301 2.451375 48 H 10.553488 10.223722 6.348143 9.081204 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802891583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3192 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3141 586. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000364 -0.000003204 -0.000001954 2 9 0.000000291 -0.000002306 -0.000000758 3 9 -0.000000121 0.000001466 -0.000000245 4 8 -0.000000179 0.000001458 0.000000595 5 7 -0.000000020 -0.000001066 0.000002971 6 7 0.000000216 -0.000000261 -0.000001287 7 7 -0.000000108 0.000000449 0.000003653 8 7 0.000000002 -0.000001209 0.000005239 9 7 -0.000000245 0.000002395 -0.000000002 10 6 0.000000021 0.000000126 0.000000035 11 6 0.000000090 -0.000000424 -0.000001689 12 6 0.000000135 -0.000001404 0.000001292 13 6 -0.000000001 0.000000437 0.000000057 14 6 -0.000000030 0.000001102 -0.000002874 15 6 0.000000305 -0.000000989 -0.000001718 16 6 0.000000040 -0.000000773 -0.000000409 17 6 -0.000000317 0.000002027 0.000000221 18 6 0.000000091 -0.000001188 -0.000001645 19 6 0.000000055 -0.000000453 -0.000000549 20 6 -0.000000287 0.000002375 0.000000264 21 6 -0.000000012 -0.000001735 0.000003863 22 6 0.000000408 -0.000002795 -0.000001903 23 6 -0.000000133 0.000001121 -0.000000159 24 6 0.000000044 -0.000000471 -0.000001145 25 6 -0.000000237 0.000000292 0.000005176 26 6 0.000000156 -0.000001385 -0.000001251 27 6 -0.000000134 0.000001179 -0.000000656 28 6 0.000000133 -0.000000638 -0.000000967 29 6 -0.000000198 0.000001935 -0.000000428 30 6 -0.000000106 0.000001022 -0.000000563 31 6 -0.000000267 0.000001751 -0.000000206 32 1 0.000000211 -0.000001351 -0.000002125 33 1 0.000000158 -0.000001498 0.000001439 34 1 0.000000247 -0.000002505 0.000000892 35 1 -0.000000160 0.000002075 -0.000002437 36 1 -0.000000089 0.000001585 -0.000002919 37 1 0.000000052 0.000000728 -0.000004102 38 1 -0.000000255 0.000001557 0.000001826 39 1 -0.000000356 0.000002976 0.000000640 40 1 0.000000203 -0.000001421 -0.000000857 41 1 -0.000000431 0.000003603 0.000000522 42 1 0.000000248 -0.000003036 0.000003416 43 1 0.000000527 -0.000003835 -0.000001967 44 1 -0.000000334 0.000001176 0.000006090 45 1 0.000000362 -0.000002670 -0.000001578 46 1 -0.000000175 0.000001916 -0.000000647 47 1 0.000000204 -0.000001371 -0.000001030 48 1 -0.000000372 0.000003237 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001644 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 0.000000032 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= 1.46D-11 DEPred=-3.82D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.38384675D-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: 0.27278 0.72722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 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-3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000024 0.000004 NO Predicted change in Energy=-8.868742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712736 2.562052 2 9 0 -3.569343 -1.145707 1.730542 3 9 0 -7.009923 -1.112713 -1.440160 4 8 0 -0.873816 0.292682 -1.257337 5 7 0 -2.132548 2.040586 0.733019 6 7 0 1.550750 -1.017047 0.228921 7 7 0 -1.825362 2.744008 -0.379312 8 7 0 -3.487073 3.761025 0.754718 9 7 0 8.663319 0.924570 -1.671483 10 6 0 -1.561680 -0.208909 -0.138299 11 6 0 -0.886406 -1.561311 0.255634 12 6 0 -1.439513 0.801498 1.027108 13 6 0 -3.038334 -0.457157 -0.476493 14 6 0 -0.805049 -2.512144 -0.941752 15 6 0 0.478815 -1.382260 0.865498 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519365 -0.240506 -1.770140 18 6 0 2.652605 -0.967582 1.054376 19 6 0 -5.304029 -1.136671 0.169142 20 6 0 -4.850822 -0.454922 -2.114215 21 6 0 -3.124113 2.658677 1.393070 22 6 0 2.404560 -1.314515 2.360299 23 6 0 -5.722124 -0.899990 -1.132113 24 6 0 3.949582 -0.565401 0.490621 25 6 0 -2.667968 3.763304 -0.322871 26 6 0 5.112977 -0.515807 1.274679 27 6 0 4.036577 -0.219750 -0.866595 28 6 0 6.325370 -0.133888 0.724837 29 6 0 5.244010 0.163767 -1.428392 30 6 0 6.398409 0.209069 -0.633939 31 6 0 7.646694 0.603409 -1.205775 32 1 0 -1.526328 -2.011773 1.020293 33 1 0 -0.381736 1.026953 1.184761 34 1 0 -1.860913 0.400211 1.948563 35 1 0 -0.152379 -2.098511 -1.711918 36 1 0 -1.796675 -2.676630 -1.370946 37 1 0 -0.403211 -3.478146 -0.625117 38 1 0 -1.073602 1.247764 -1.313418 39 1 0 -2.815784 0.099173 -2.521706 40 1 0 -5.988855 -1.485952 0.932599 41 1 0 -5.210558 -0.283229 -3.122435 42 1 0 -3.537355 2.281092 2.318021 43 1 0 3.087668 -1.359747 3.196364 44 1 0 -2.682475 4.530205 -1.085295 45 1 0 5.078446 -0.778214 2.326758 46 1 0 3.139413 -0.256312 -1.473940 47 1 0 7.217696 -0.099675 1.340638 48 1 0 5.299204 0.428932 -2.478903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074704 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813514 7 N 5.929274 4.756347 6.548233 2.772249 1.351460 8 N 7.155216 5.003501 6.401662 4.786113 2.189777 9 N 9.352502 12.864597 15.806788 9.567014 11.116558 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372145 4.139073 2.420147 2.919261 14 C 3.916590 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261116 9.980392 4.400901 5.661275 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845185 6.111472 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139856 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642539 11.141733 5.201619 6.621347 25 C 7.071425 5.396978 6.623930 4.017142 2.090296 26 C 4.702049 8.717067 12.437497 6.550302 7.702348 27 C 4.977345 8.090275 11.097365 4.952497 6.762099 28 C 6.077176 9.997028 13.545307 7.479255 8.732971 29 C 6.294781 9.453506 12.320244 6.121575 7.912506 30 C 6.766916 10.333551 13.497424 7.299375 8.831775 31 C 8.191442 11.725224 14.758605 8.526330 10.072635 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943078 6.933366 2.538685 5.199126 36 H 4.784624 3.886555 5.443214 3.111493 5.176061 37 H 3.822162 4.584080 7.064574 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453329 42 H 5.865801 3.476939 6.140078 4.881742 2.131563 43 H 2.446002 6.819842 11.113943 6.185413 6.699327 44 H 8.004508 6.397769 7.120060 4.610580 3.131596 45 H 4.432606 8.676104 12.666105 7.030077 7.904686 46 H 4.910273 7.487799 10.185459 4.056392 6.159543 47 H 6.775012 10.844649 14.532178 8.507408 9.611294 48 H 7.118726 9.942336 12.448705 6.294201 8.254986 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723455 12.710781 0.000000 10 C 3.236536 2.974446 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457761 1.547261 13 C 4.676621 3.424646 4.417047 11.843389 1.535092 14 C 3.025819 5.383726 7.030214 10.099184 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525702 4.317969 4.703922 12.941577 2.577641 17 C 5.505028 3.702887 4.731617 12.238665 2.548809 18 C 1.377645 5.990288 7.755331 6.865801 4.445026 19 C 6.856084 5.240381 5.256583 14.238098 3.867873 20 C 6.840059 4.732489 5.278712 13.591579 3.844895 21 C 6.059748 2.198949 1.324540 12.302121 3.606846 22 C 2.315221 6.470650 7.940424 7.774371 4.816266 23 C 7.400056 5.387967 5.502786 14.510718 4.332961 24 C 2.454967 6.712597 8.607645 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759049 4.127519 26 C 3.746239 7.842361 9.618862 4.833165 6.829476 27 C 2.831108 6.586625 8.664902 4.833638 5.645443 28 C 4.880870 8.714119 10.557238 3.511223 7.934494 29 C 4.216773 7.598305 9.692164 3.511351 6.936905 30 C 5.074218 8.609365 10.595637 2.591960 7.986451 31 C 6.468753 9.746028 11.737753 1.163423 9.305565 32 H 3.329288 4.966464 6.102479 10.940598 2.143339 33 H 2.970870 2.734714 4.159712 9.485865 2.161044 34 H 4.074952 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293836 7.179042 9.319720 2.834256 36 H 4.064363 5.510669 6.987081 11.066637 2.768445 37 H 3.256433 6.387341 7.988726 10.133152 3.502421 38 H 3.794128 1.917405 4.051976 9.748862 1.934172 39 H 5.280011 3.544846 4.959309 11.540102 2.710778 40 H 7.586876 6.078515 5.815611 15.075744 4.730490 41 H 7.581911 5.305510 5.861631 14.001732 4.714329 42 H 6.413336 3.228129 2.153288 12.907856 4.017076 43 H 3.359356 7.332403 8.683960 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919366 4.961067 45 H 4.111276 8.209228 9.820596 5.633535 7.105765 46 H 2.449960 5.903314 8.063264 5.652172 4.887378 47 H 5.847372 9.634400 11.394753 3.494535 8.903743 48 H 4.845005 7.779929 9.937696 3.494976 7.277156 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397086 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533953 3.634700 6.129179 5.439540 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055353 5.333668 3.585249 25 C 5.644480 3.479057 4.239465 6.575312 6.147462 26 C 6.174473 6.688177 8.337500 6.627289 4.732190 27 C 5.224456 5.883589 7.089634 5.357431 4.124226 28 C 7.366641 7.826859 9.445986 7.699123 5.980002 29 C 6.587400 7.148822 8.359957 6.632378 5.509919 30 C 7.549445 8.033871 9.461542 7.706462 6.310486 31 C 8.923874 9.358642 10.762271 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873429 3.944152 6.408332 5.626686 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831425 8.593219 6.950193 4.863821 46 H 4.571833 5.323604 6.260974 4.575017 3.717459 47 H 8.306026 8.709632 10.421895 8.682957 6.876285 48 H 7.049860 7.605342 8.620286 6.947997 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308989 6.828978 4.544744 4.997707 22 C 6.662967 7.301157 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810363 1.470278 9.276800 9.178480 25 C 4.912884 4.341654 7.251661 5.585755 5.076141 26 C 9.126863 9.157730 2.511187 10.493889 10.524524 27 C 8.144115 7.609802 2.482893 9.442480 8.977624 28 C 10.326902 10.156529 3.780587 11.685773 11.535621 29 C 9.465713 8.779349 3.762906 10.747297 10.137000 30 C 10.484847 9.992763 4.273870 11.806906 11.365620 31 C 11.831717 11.212117 5.702387 13.139236 12.575104 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893321 4.121860 4.800237 4.169340 5.116344 35 H 4.550025 3.846059 4.098697 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716398 4.803315 7.103963 4.406804 5.371749 43 H 7.581780 8.340967 2.220628 8.923812 9.593778 44 H 5.799100 4.891736 7.954052 6.368646 5.532802 45 H 9.238806 9.539185 2.745819 10.610353 10.881963 46 H 7.395879 6.665381 2.671192 8.646760 8.018307 47 H 11.250406 11.179501 4.655670 12.619087 12.558318 48 H 9.814876 8.872296 4.630204 11.040463 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.825999 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632855 7.949304 0.000000 26 C 8.828421 3.025232 11.105839 1.403814 9.022531 27 C 8.041574 3.778206 9.785984 1.403238 7.817370 28 C 9.876117 4.409237 12.213816 2.425990 9.857278 29 C 9.176639 4.960038 11.021591 2.426899 8.762319 30 C 10.039312 5.218966 12.181360 2.803782 9.743128 31 C 11.268914 6.623843 13.453288 4.232318 10.823896 32 H 4.950250 4.211136 4.844958 5.688422 6.038124 33 H 3.197898 3.824631 6.131946 4.666663 3.871360 34 H 2.646680 4.615633 5.107841 6.067937 4.137770 35 H 6.411162 4.871913 5.726665 4.901804 6.528286 36 H 6.153648 5.781689 4.315396 6.398609 6.582581 37 H 7.009777 4.634391 5.932518 5.354975 7.593357 38 H 3.677003 5.670898 5.123912 5.636888 3.138651 39 H 4.687387 7.285909 3.372849 7.435452 4.275814 40 H 5.059321 8.515699 2.162760 9.990761 6.337128 41 H 5.779088 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945252 5.176478 8.215604 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480024 6.223237 8.510752 1.081498 45 H 8.942369 2.727345 11.341558 2.165877 9.362310 46 H 7.479884 4.044897 8.891457 2.147419 7.155973 47 H 10.703470 5.067724 13.198255 3.408812 10.743194 48 H 9.534999 5.902241 11.182556 3.410022 8.901817 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707894 5.028302 6.822342 6.262801 7.067317 34 H 7.065999 6.564286 8.294456 7.870175 8.655764 35 H 6.256891 4.668154 7.194355 5.858268 7.028498 36 H 7.707904 6.349604 8.765014 7.592260 8.719510 37 H 6.543165 5.512457 7.634150 6.767562 7.736774 38 H 6.934132 5.335464 7.797963 6.410967 7.574400 39 H 8.812263 7.056625 9.703352 8.133866 9.406226 40 H 11.149389 10.263998 12.389971 11.596254 12.600455 41 H 11.223372 9.518527 12.161474 10.600358 11.882891 42 H 9.150926 8.588390 10.278313 9.779113 10.570088 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581273 8.231377 10.303962 9.056084 10.066698 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387476 3.251306 0.000000 34 H 10.019268 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717013 4.526613 1.776005 37 H 9.044182 2.473664 4.855103 4.877538 1.774104 38 H 8.744733 4.034321 2.601602 3.461029 3.493567 39 H 10.556958 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436859 41 H 13.029530 5.807203 6.601972 6.115737 5.556076 42 H 11.845452 4.914979 3.579815 2.546501 6.846853 43 H 6.634571 5.142897 4.666867 5.398418 5.927470 44 H 11.051063 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863136 7.048859 6.739111 46 H 4.596370 5.574224 4.594991 6.094900 3.779712 47 H 2.676302 8.956377 7.684071 9.112661 8.223834 48 H 2.676193 8.049180 6.786246 8.418465 6.057721 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172997 4.713254 2.411310 0.000000 40 H 4.929342 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420082 7.187053 4.508347 5.357648 4.703176 43 H 6.815520 5.592635 6.667340 8.347186 9.355417 44 H 7.266685 8.339094 3.662640 4.659946 7.155291 45 H 8.033946 6.786145 7.429883 9.305711 11.177196 46 H 5.498501 4.863219 4.476327 6.057107 9.519912 47 H 9.759727 8.564840 8.809383 10.753044 13.285377 48 H 7.824550 7.156767 6.530046 8.121798 11.946774 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485546 7.610396 0.000000 44 H 5.806057 4.167960 9.290786 0.000000 45 H 11.653425 9.142836 2.248909 10.002665 0.000000 46 H 8.511185 8.086817 4.799165 7.546931 4.298551 47 H 13.206597 11.058682 4.699854 11.195282 2.451375 48 H 10.553502 10.223784 6.348143 9.081288 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799376749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 813 237. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000447 -0.000003161 -0.000002036 2 9 0.000000298 -0.000002305 -0.000000768 3 9 -0.000000122 0.000001464 -0.000000240 4 8 -0.000000181 0.000001474 0.000000589 5 7 0.000000090 -0.000001114 0.000002908 6 7 0.000000196 -0.000000213 -0.000001361 7 7 -0.000000164 0.000000428 0.000003690 8 7 0.000000023 -0.000001118 0.000005155 9 7 -0.000000315 0.000002383 0.000000030 10 6 0.000000022 0.000000112 0.000000048 11 6 0.000000094 -0.000000400 -0.000001706 12 6 0.000000113 -0.000001368 0.000001301 13 6 -0.000000001 0.000000445 0.000000029 14 6 -0.000000036 0.000001099 -0.000002865 15 6 0.000000188 -0.000001057 -0.000001635 16 6 0.000000048 -0.000000778 -0.000000376 17 6 -0.000000315 0.000002015 0.000000223 18 6 0.000000174 -0.000001230 -0.000001446 19 6 0.000000049 -0.000000448 -0.000000555 20 6 -0.000000291 0.000002368 0.000000279 21 6 -0.000000009 -0.000001739 0.000003850 22 6 0.000000397 -0.000002803 -0.000001930 23 6 -0.000000123 0.000001135 -0.000000187 24 6 0.000000080 -0.000000476 -0.000001128 25 6 -0.000000271 0.000000266 0.000005231 26 6 0.000000117 -0.000001401 -0.000001283 27 6 -0.000000165 0.000001183 -0.000000633 28 6 0.000000087 -0.000000715 -0.000000781 29 6 -0.000000361 0.000001959 -0.000000535 30 6 -0.000000193 0.000000988 -0.000000486 31 6 0.000000083 0.000001857 -0.000000366 32 1 0.000000205 -0.000001350 -0.000002124 33 1 0.000000152 -0.000001499 0.000001435 34 1 0.000000245 -0.000002515 0.000000900 35 1 -0.000000154 0.000002082 -0.000002446 36 1 -0.000000097 0.000001587 -0.000002922 37 1 0.000000054 0.000000726 -0.000004099 38 1 -0.000000252 0.000001551 0.000001824 39 1 -0.000000356 0.000002964 0.000000642 40 1 0.000000199 -0.000001417 -0.000000854 41 1 -0.000000427 0.000003599 0.000000525 42 1 0.000000233 -0.000003049 0.000003458 43 1 0.000000492 -0.000003833 -0.000002017 44 1 -0.000000335 0.000001168 0.000006095 45 1 0.000000377 -0.000002693 -0.000001597 46 1 -0.000000180 0.000001942 -0.000000648 47 1 0.000000235 -0.000001387 -0.000001050 48 1 -0.000000353 0.000003275 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000037 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= 5.46D-12 DEPred=-8.87D-12 R=-6.15D-01 Trust test=-6.15D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.06015259D-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: 0.37323 0.62677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 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-3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-8.445338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562057 2 9 0 -3.569344 -1.145704 1.730544 3 9 0 -7.009921 -1.112717 -1.440161 4 8 0 -0.873815 0.292680 -1.257337 5 7 0 -2.132549 2.040587 0.733015 6 7 0 1.550751 -1.017047 0.228924 7 7 0 -1.825361 2.744008 -0.379316 8 7 0 -3.487075 3.761026 0.754709 9 7 0 8.663318 0.924571 -1.671485 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886405 -1.561310 0.255638 12 6 0 -1.439514 0.801500 1.027106 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805048 -2.512146 -0.941746 15 6 0 0.478816 -1.382257 0.865501 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519364 -0.240510 -1.770140 18 6 0 2.652606 -0.967580 1.054378 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850821 -0.454927 -2.114216 21 6 0 -3.124116 2.658679 1.393064 22 6 0 2.404560 -1.314511 2.360302 23 6 0 -5.722123 -0.899994 -1.132113 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667968 3.763304 -0.322878 26 6 0 5.112982 -0.515830 1.274674 27 6 0 4.036572 -0.219727 -0.866588 28 6 0 6.325375 -0.133911 0.724831 29 6 0 5.244004 0.163791 -1.428386 30 6 0 6.398408 0.209070 -0.633940 31 6 0 7.646693 0.603410 -1.205777 32 1 0 -1.526328 -2.011770 1.020297 33 1 0 -0.381737 1.026955 1.184760 34 1 0 -1.860915 0.400215 1.948562 35 1 0 -0.152378 -2.098514 -1.711913 36 1 0 -1.796674 -2.676633 -1.370940 37 1 0 -0.403210 -3.478147 -0.625108 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815782 0.099169 -2.521706 40 1 0 -5.988855 -1.485952 0.932600 41 1 0 -5.210556 -0.283236 -3.122437 42 1 0 -3.537359 2.281095 2.318014 43 1 0 3.087668 -1.359740 3.196367 44 1 0 -2.682474 4.530204 -1.085303 45 1 0 5.078456 -0.778258 2.326748 46 1 0 3.139403 -0.256271 -1.473928 47 1 0 7.217705 -0.099717 1.340627 48 1 0 5.299193 0.428974 -2.478893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074705 3.634817 6.201192 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813515 7 N 5.929274 4.756348 6.548235 2.772250 1.351461 8 N 7.155217 5.003501 6.401662 4.786113 2.189777 9 N 9.352503 12.864597 15.806785 9.567012 11.116557 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980392 4.400901 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139856 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141732 5.201618 6.621348 25 C 7.071426 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717072 12.437499 6.550307 7.702362 27 C 4.977345 8.090271 11.097361 4.952489 6.762085 28 C 6.077177 9.997032 13.545308 7.479259 8.732983 29 C 6.294781 9.453503 12.320239 6.121567 7.912493 30 C 6.766916 10.333551 13.497423 7.299374 8.831775 31 C 8.191442 11.725224 14.758603 8.526329 10.072634 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886554 5.443213 3.111494 5.176061 37 H 3.822161 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865803 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185413 6.699328 44 H 8.004508 6.397770 7.120062 4.610580 3.131596 45 H 4.432606 8.676112 12.666110 7.030086 7.904711 46 H 4.910273 7.487791 10.185451 4.056375 6.159515 47 H 6.775012 10.844656 14.532182 8.507415 9.611313 48 H 7.118726 9.942329 12.448697 6.294188 8.254964 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723453 12.710780 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457760 1.547261 13 C 4.676621 3.424647 4.417046 11.843387 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703921 12.941576 2.577641 17 C 5.505027 3.702888 4.731616 12.238663 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238097 3.867873 20 C 6.840059 4.732491 5.278711 13.591577 3.844895 21 C 6.059749 2.198949 1.324540 12.302121 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400056 5.387969 5.502785 14.510716 4.332961 24 C 2.454967 6.712597 8.607647 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759046 4.127520 26 C 3.746239 7.842375 9.618880 4.833166 6.829481 27 C 2.831108 6.586608 8.664886 4.833638 5.645436 28 C 4.880870 8.714130 10.557253 3.511223 7.934498 29 C 4.216773 7.598288 9.692148 3.511352 6.936899 30 C 5.074217 8.609363 10.595637 2.591960 7.986450 31 C 6.468753 9.746025 11.737753 1.163423 9.305564 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485865 2.161044 34 H 4.074954 3.303581 3.919787 11.141775 2.194438 35 H 2.799476 5.293837 7.179042 9.319719 2.834256 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387342 7.988725 10.133151 3.502421 38 H 3.794128 1.917405 4.051975 9.748859 1.934172 39 H 5.280011 3.544847 4.959307 11.540100 2.710778 40 H 7.586876 6.078517 5.815610 15.075743 4.730490 41 H 7.581911 5.305512 5.861629 14.001729 4.714329 42 H 6.413338 3.228129 2.153288 12.907857 4.017075 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100660 2.103225 2.150503 11.919362 4.961067 45 H 4.111276 8.209253 9.820627 5.633536 7.105774 46 H 2.449959 5.903281 8.063232 5.652172 4.887364 47 H 5.847371 9.634419 11.394778 3.494535 8.903749 48 H 4.845004 7.779902 9.937669 3.494976 7.277146 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055352 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337504 6.627283 4.732190 27 C 5.224456 5.883579 7.089628 5.357436 4.124226 28 C 7.366640 7.826869 9.445989 7.699118 5.980001 29 C 6.587399 7.148813 8.359952 6.632382 5.509919 30 C 7.549444 8.033871 9.461540 7.706461 6.310485 31 C 8.923873 9.358642 10.762270 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236812 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944150 6.408331 5.626686 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036970 7.289721 6.982592 45 H 6.362566 6.831445 8.593226 6.950183 4.863821 46 H 4.571833 5.323583 6.260963 4.575028 3.717458 47 H 8.306026 8.709646 10.421901 8.682950 6.876285 48 H 7.049859 7.605326 8.620278 6.948005 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544743 4.997705 22 C 6.662968 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341655 7.251662 5.585756 5.076142 26 C 9.126867 9.157734 2.511187 10.493892 10.524526 27 C 8.144110 7.609796 2.482893 9.442476 8.977619 28 C 10.326905 10.156531 3.780587 11.685776 11.535623 29 C 9.465709 8.779343 3.762906 10.747293 10.136995 30 C 10.484847 9.992761 4.273870 11.806905 11.365618 31 C 11.831716 11.212115 5.702387 13.139235 12.575102 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103966 4.406802 5.371746 43 H 7.581781 8.340968 2.220627 8.923813 9.593779 44 H 5.799101 4.891737 7.954052 6.368648 5.532804 45 H 9.238813 9.539191 2.745819 10.610359 10.881969 46 H 7.395870 6.665370 2.671191 8.646752 8.018298 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814869 8.872287 4.630204 11.040456 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826002 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949305 0.000000 26 C 8.828438 3.025232 11.105842 1.403814 9.022547 27 C 8.041560 3.778205 9.785979 1.403238 7.817352 28 C 9.876131 4.409237 12.213818 2.425990 9.857291 29 C 9.176626 4.960038 11.021586 2.426899 8.762302 30 C 10.039313 5.218966 12.181358 2.803782 9.743127 31 C 11.268914 6.623843 13.453286 4.232318 10.823893 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666664 3.871360 34 H 2.646680 4.615635 5.107841 6.067939 4.137770 35 H 6.411161 4.871912 5.726664 4.901803 6.528287 36 H 6.153647 5.781688 4.315395 6.398608 6.582582 37 H 7.009777 4.634390 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636887 3.138651 39 H 4.687385 7.285909 3.372849 7.435451 4.275814 40 H 5.059320 8.515700 2.162760 9.990761 6.337129 41 H 5.779086 9.440018 2.145572 9.850987 5.538662 42 H 1.081144 6.945255 5.176475 8.215607 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480024 6.223239 8.510752 1.081498 45 H 8.942398 2.727346 11.341563 2.165877 9.362339 46 H 7.479856 4.044896 8.891449 2.147419 7.155938 47 H 10.703493 5.067724 13.198259 3.408812 10.743217 48 H 9.534976 5.902241 11.182548 3.410022 8.901787 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078546 7.521071 8.394646 33 H 5.707908 5.028290 6.822353 6.262791 7.067318 34 H 7.066010 6.564278 8.294465 7.870168 8.655765 35 H 6.256885 4.668160 7.194350 5.858272 7.028497 36 H 7.707898 6.349608 8.765009 7.592263 8.719509 37 H 6.543154 5.512466 7.634141 6.767569 7.736773 38 H 6.934140 5.335452 7.797970 6.410955 7.574398 39 H 8.812266 7.056618 9.703354 8.133860 9.406224 40 H 11.149392 10.263994 12.389974 11.596250 12.600454 41 H 11.223374 9.518522 12.161475 10.600352 11.882888 42 H 9.150943 8.588377 10.278328 9.779102 10.570090 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581289 8.231358 10.303975 9.056065 10.066695 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387476 3.251306 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855103 4.877537 1.774104 38 H 8.744730 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546731 40 H 13.959451 4.494254 6.149639 4.650774 6.436858 41 H 13.029527 5.807203 6.601972 6.115737 5.556076 42 H 11.845453 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051060 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863160 7.048879 6.739101 46 H 4.596371 5.574225 4.594967 6.094882 3.779724 47 H 2.676302 8.956376 7.684088 9.112676 8.223826 48 H 2.676193 8.049180 6.786229 8.418452 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815519 5.592634 6.667338 8.347185 9.355418 44 H 7.266686 8.339095 3.662640 4.659946 7.155293 45 H 8.033937 6.786127 7.429898 9.305718 11.177203 46 H 5.498511 4.863238 4.476302 6.057095 9.519905 47 H 9.759720 8.564827 8.809394 10.753048 13.285382 48 H 7.824557 7.156781 6.530027 8.121787 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653430 9.142866 2.248910 10.002695 0.000000 46 H 8.511176 8.086792 4.799164 7.546895 4.298550 47 H 13.206601 11.058706 4.699855 11.195305 2.451375 48 H 10.553493 10.223763 6.348142 9.081255 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799543089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2976 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3040 1660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000384 -0.000003157 -0.000002088 2 9 0.000000296 -0.000002302 -0.000000791 3 9 -0.000000169 0.000001454 -0.000000252 4 8 -0.000000190 0.000001481 0.000000610 5 7 -0.000000007 -0.000001026 0.000003021 6 7 0.000000047 -0.000000257 -0.000001243 7 7 -0.000000125 0.000000354 0.000003702 8 7 -0.000000009 -0.000001147 0.000005274 9 7 -0.000000280 0.000002388 0.000000013 10 6 -0.000000023 0.000000047 0.000000087 11 6 0.000000071 -0.000000368 -0.000001667 12 6 0.000000126 -0.000001365 0.000001308 13 6 -0.000000061 0.000000441 -0.000000026 14 6 -0.000000030 0.000001107 -0.000002857 15 6 0.000000243 -0.000001058 -0.000001748 16 6 0.000000106 -0.000000758 -0.000000441 17 6 -0.000000220 0.000002002 0.000000353 18 6 0.000000126 -0.000001203 -0.000001582 19 6 0.000000087 -0.000000450 -0.000000522 20 6 -0.000000293 0.000002376 0.000000250 21 6 0.000000065 -0.000001832 0.000003799 22 6 0.000000452 -0.000002828 -0.000001823 23 6 -0.000000128 0.000001137 -0.000000170 24 6 0.000000100 -0.000000467 -0.000001136 25 6 -0.000000259 0.000000294 0.000005147 26 6 0.000000190 -0.000001382 -0.000001264 27 6 -0.000000099 0.000001213 -0.000000736 28 6 0.000000121 -0.000000648 -0.000000979 29 6 -0.000000195 0.000001941 -0.000000404 30 6 -0.000000096 0.000001025 -0.000000571 31 6 -0.000000235 0.000001766 -0.000000214 32 1 0.000000228 -0.000001341 -0.000002142 33 1 0.000000123 -0.000001493 0.000001432 34 1 0.000000260 -0.000002498 0.000000879 35 1 -0.000000160 0.000002076 -0.000002446 36 1 -0.000000086 0.000001591 -0.000002920 37 1 0.000000052 0.000000731 -0.000004109 38 1 -0.000000240 0.000001557 0.000001791 39 1 -0.000000363 0.000002962 0.000000644 40 1 0.000000193 -0.000001421 -0.000000856 41 1 -0.000000438 0.000003605 0.000000510 42 1 0.000000251 -0.000003018 0.000003406 43 1 0.000000527 -0.000003833 -0.000001973 44 1 -0.000000337 0.000001201 0.000006070 45 1 0.000000369 -0.000002672 -0.000001549 46 1 -0.000000196 0.000001911 -0.000000643 47 1 0.000000192 -0.000001372 -0.000001037 48 1 -0.000000371 0.000003237 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 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 0.000000014 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= 9.55D-12 DEPred=-8.45D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.61495964D-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: 0.75317 0.24683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000307 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 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0.00000 0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04685 -0.00000 0.00000 0.00000 0.00000 0.04685 D50 1.12328 -0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 0.00000 0.00000 1.06204 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0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 -0.00000 0.00000 -0.00000 3.13829 D87 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12377 -0.00000 -0.00001 -0.00000 -0.00001 -3.12377 D90 0.01810 -0.00000 -0.00001 -0.00000 -0.00001 0.01810 D91 0.01643 -0.00000 -0.00001 -0.00000 -0.00001 0.01642 D92 -3.12489 -0.00000 -0.00001 -0.00000 -0.00001 -3.12489 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.212735D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712733 2.562055 2 9 0 -3.569344 -1.145704 1.730543 3 9 0 -7.009922 -1.112716 -1.440161 4 8 0 -0.873816 0.292680 -1.257337 5 7 0 -2.132548 2.040587 0.733016 6 7 0 1.550751 -1.017047 0.228923 7 7 0 -1.825361 2.744008 -0.379316 8 7 0 -3.487074 3.761026 0.754711 9 7 0 8.663318 0.924572 -1.671484 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255637 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512146 -0.941747 15 6 0 0.478815 -1.382258 0.865500 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240509 -1.770140 18 6 0 2.652605 -0.967581 1.054377 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850821 -0.454926 -2.114215 21 6 0 -3.124114 2.658678 1.393065 22 6 0 2.404560 -1.314512 2.360301 23 6 0 -5.722124 -0.899993 -1.132113 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667967 3.763304 -0.322877 26 6 0 5.112981 -0.515825 1.274675 27 6 0 4.036573 -0.219732 -0.866590 28 6 0 6.325374 -0.133905 0.724833 29 6 0 5.244005 0.163786 -1.428387 30 6 0 6.398408 0.209070 -0.633940 31 6 0 7.646693 0.603410 -1.205776 32 1 0 -1.526328 -2.011771 1.020296 33 1 0 -0.381736 1.026954 1.184760 34 1 0 -1.860914 0.400214 1.948562 35 1 0 -0.152378 -2.098514 -1.711914 36 1 0 -1.796675 -2.676633 -1.370941 37 1 0 -0.403211 -3.478147 -0.625111 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815783 0.099169 -2.521706 40 1 0 -5.988855 -1.485951 0.932600 41 1 0 -5.210557 -0.283235 -3.122436 42 1 0 -3.537357 2.281095 2.318016 43 1 0 3.087668 -1.359743 3.196366 44 1 0 -2.682474 4.530204 -1.085302 45 1 0 5.078453 -0.778247 2.326751 46 1 0 3.139405 -0.256281 -1.473931 47 1 0 7.217703 -0.099707 1.340630 48 1 0 5.299196 0.428964 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074705 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813514 7 N 5.929274 4.756347 6.548234 2.772249 1.351461 8 N 7.155217 5.003501 6.401662 4.786113 2.189776 9 N 9.352503 12.864596 15.806786 9.567012 11.116556 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661275 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139856 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201618 6.621347 25 C 7.071426 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717071 12.437499 6.550305 7.702358 27 C 4.977345 8.090272 11.097362 4.952491 6.762088 28 C 6.077177 9.997031 13.545308 7.479258 8.732979 29 C 6.294781 9.453503 12.320240 6.121569 7.912495 30 C 6.766916 10.333551 13.497423 7.299374 8.831774 31 C 8.191442 11.725223 14.758604 8.526329 10.072634 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886554 5.443213 3.111494 5.176061 37 H 3.822161 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865803 3.476938 6.140077 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185413 6.699328 44 H 8.004509 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676110 12.666108 7.030084 7.904705 46 H 4.910273 7.487793 10.185453 4.056379 6.159521 47 H 6.775012 10.844654 14.532181 8.507413 9.611308 48 H 7.118726 9.942331 12.448699 6.294191 8.254969 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723453 12.710779 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457760 1.547261 13 C 4.676621 3.424646 4.417046 11.843388 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703922 12.941576 2.577641 17 C 5.505027 3.702887 4.731617 12.238663 2.548810 18 C 1.377645 5.990288 7.755332 6.865801 4.445027 19 C 6.856084 5.240383 5.256583 14.238097 3.867873 20 C 6.840059 4.732490 5.278712 13.591578 3.844895 21 C 6.059748 2.198949 1.324540 12.302120 3.606845 22 C 2.315221 6.470651 7.940425 7.774371 4.816266 23 C 7.400055 5.387968 5.502785 14.510716 4.332961 24 C 2.454967 6.712597 8.607646 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759046 4.127519 26 C 3.746239 7.842371 9.618875 4.833166 6.829479 27 C 2.831108 6.586612 8.664889 4.833638 5.645437 28 C 4.880870 8.714127 10.557249 3.511223 7.934497 29 C 4.216773 7.598292 9.692151 3.511352 6.936900 30 C 5.074217 8.609363 10.595636 2.591960 7.986450 31 C 6.468753 9.746025 11.737752 1.163423 9.305564 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970870 2.734713 4.159713 9.485864 2.161044 34 H 4.074953 3.303581 3.919787 11.141774 2.194438 35 H 2.799477 5.293836 7.179042 9.319720 2.834256 36 H 4.064363 5.510670 6.987080 11.066637 2.768446 37 H 3.256432 6.387341 7.988726 10.133152 3.502421 38 H 3.794128 1.917405 4.051975 9.748859 1.934172 39 H 5.280011 3.544847 4.959308 11.540100 2.710778 40 H 7.586876 6.078516 5.815611 15.075744 4.730490 41 H 7.581910 5.305512 5.861630 14.001730 4.714329 42 H 6.413337 3.228129 2.153288 12.907856 4.017076 43 H 3.359356 7.332403 8.683961 7.746091 5.836167 44 H 7.100660 2.103225 2.150503 11.919362 4.961067 45 H 4.111276 8.209247 9.820619 5.633536 7.105771 46 H 2.449959 5.903289 8.063239 5.652172 4.887368 47 H 5.847371 9.634414 11.394771 3.494536 8.903748 48 H 4.845005 7.779908 9.937674 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688185 8.337503 6.627285 4.732190 27 C 5.224456 5.883581 7.089630 5.357435 4.124226 28 C 7.366640 7.826866 9.445988 7.699120 5.980001 29 C 6.587399 7.148815 8.359953 6.632381 5.509919 30 C 7.549444 8.033870 9.461541 7.706462 6.310485 31 C 8.923874 9.358641 10.762270 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626686 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831440 8.593224 6.950186 4.863821 46 H 4.571833 5.323588 6.260966 4.575026 3.717459 47 H 8.306026 8.709642 10.421899 8.682952 6.876285 48 H 7.049860 7.605329 8.620280 6.948004 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828979 4.544744 4.997706 22 C 6.662968 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178480 25 C 4.912884 4.341655 7.251662 5.585756 5.076141 26 C 9.126866 9.157733 2.511187 10.493891 10.524526 27 C 8.144111 7.609797 2.482893 9.442477 8.977620 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465710 8.779344 3.762906 10.747294 10.136996 30 C 10.484847 9.992761 4.273870 11.806905 11.365618 31 C 11.831716 11.212116 5.702387 13.139235 12.575103 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103965 4.406803 5.371747 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799100 4.891737 7.954052 6.368647 5.532803 45 H 9.238811 9.539189 2.745819 10.610357 10.881967 46 H 7.395872 6.665373 2.671191 8.646754 8.018301 47 H 11.250410 11.179504 4.655670 12.619091 12.558320 48 H 9.814871 8.872289 4.630204 11.040457 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.826000 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949304 0.000000 26 C 8.828433 3.025232 11.105841 1.403814 9.022542 27 C 8.041563 3.778205 9.785981 1.403238 7.817356 28 C 9.876127 4.409237 12.213817 2.425990 9.857288 29 C 9.176629 4.960038 11.021587 2.426899 8.762305 30 C 10.039311 5.218966 12.181359 2.803782 9.743126 31 C 11.268913 6.623843 13.453286 4.232318 10.823893 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666663 3.871360 34 H 2.646680 4.615635 5.107841 6.067938 4.137770 35 H 6.411161 4.871912 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354975 7.593357 38 H 3.677002 5.670898 5.123913 5.636888 3.138651 39 H 4.687386 7.285909 3.372849 7.435451 4.275814 40 H 5.059320 8.515700 2.162760 9.990761 6.337129 41 H 5.779087 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945254 5.176476 8.215606 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223238 8.510752 1.081498 45 H 8.942390 2.727345 11.341562 2.165877 9.362331 46 H 7.479862 4.044896 8.891451 2.147419 7.155946 47 H 10.703486 5.067724 13.198258 3.408812 10.743211 48 H 9.534981 5.902241 11.182550 3.410022 8.901793 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707904 5.028292 6.822350 6.262792 7.067317 34 H 7.066007 6.564279 8.294462 7.870169 8.655764 35 H 6.256886 4.668159 7.194352 5.858271 7.028498 36 H 7.707900 6.349607 8.765010 7.592263 8.719509 37 H 6.543157 5.512464 7.634144 6.767568 7.736774 38 H 6.934138 5.335455 7.797968 6.410958 7.574398 39 H 8.812265 7.056620 9.703354 8.133861 9.406224 40 H 11.149391 10.263995 12.389973 11.596251 12.600454 41 H 11.223373 9.518523 12.161475 10.600353 11.882889 42 H 9.150938 8.588380 10.278323 9.779103 10.570088 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581285 8.231362 10.303971 9.056069 10.066695 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387475 3.251306 0.000000 34 H 10.019268 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044183 2.473664 4.855103 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461029 3.493568 39 H 10.556957 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436859 41 H 13.029528 5.807203 6.601972 6.115737 5.556076 42 H 11.845452 4.914978 3.579816 2.546501 6.846853 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051060 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863153 7.048873 6.739104 46 H 4.596371 5.574225 4.594972 6.094886 3.779722 47 H 2.676302 8.956377 7.684083 9.112671 8.223828 48 H 2.676193 8.049180 6.786232 8.418454 6.057728 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508347 5.357647 4.703175 43 H 6.815520 5.592634 6.667339 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155292 45 H 8.033939 6.786132 7.429894 9.305716 11.177201 46 H 5.498509 4.863234 4.476308 6.057098 9.519906 47 H 9.759722 8.564830 8.809391 10.753047 13.285380 48 H 7.824556 7.156778 6.530031 8.121790 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806058 4.167960 9.290786 0.000000 45 H 11.653429 9.142857 2.248909 10.002687 0.000000 46 H 8.511178 8.086797 4.799164 7.546903 4.298550 47 H 13.206600 11.058699 4.699854 11.195299 2.451375 48 H 10.553495 10.223767 6.348142 9.081262 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799631841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000285 -0.000003203 -0.000001996 2 9 0.000000287 -0.000002299 -0.000000799 3 9 -0.000000193 0.000001453 -0.000000260 4 8 -0.000000189 0.000001485 0.000000620 5 7 -0.000000103 -0.000001004 0.000003078 6 7 0.000000036 -0.000000314 -0.000001125 7 7 -0.000000096 0.000000363 0.000003684 8 7 -0.000000037 -0.000001196 0.000005307 9 7 -0.000000284 0.000002388 0.000000013 10 6 -0.000000039 0.000000053 0.000000069 11 6 0.000000092 -0.000000383 -0.000001623 12 6 0.000000149 -0.000001384 0.000001293 13 6 -0.000000087 0.000000433 -0.000000005 14 6 -0.000000027 0.000001115 -0.000002857 15 6 0.000000402 -0.000000971 -0.000001867 16 6 0.000000139 -0.000000735 -0.000000478 17 6 -0.000000195 0.000002006 0.000000387 18 6 0.000000041 -0.000001156 -0.000001831 19 6 0.000000093 -0.000000455 -0.000000497 20 6 -0.000000279 0.000002386 0.000000220 21 6 0.000000104 -0.000001842 0.000003797 22 6 0.000000482 -0.000002820 -0.000001802 23 6 -0.000000128 0.000001122 -0.000000147 24 6 0.000000074 -0.000000465 -0.000001156 25 6 -0.000000237 0.000000335 0.000005114 26 6 0.000000158 -0.000001402 -0.000001250 27 6 -0.000000102 0.000001210 -0.000000691 28 6 0.000000150 -0.000000653 -0.000000962 29 6 -0.000000243 0.000001945 -0.000000404 30 6 -0.000000130 0.000001022 -0.000000584 31 6 -0.000000191 0.000001774 -0.000000228 32 1 0.000000234 -0.000001343 -0.000002150 33 1 0.000000119 -0.000001492 0.000001437 34 1 0.000000265 -0.000002488 0.000000865 35 1 -0.000000168 0.000002065 -0.000002436 36 1 -0.000000080 0.000001585 -0.000002921 37 1 0.000000051 0.000000728 -0.000004113 38 1 -0.000000240 0.000001545 0.000001803 39 1 -0.000000374 0.000002963 0.000000638 40 1 0.000000189 -0.000001422 -0.000000858 41 1 -0.000000443 0.000003604 0.000000504 42 1 0.000000260 -0.000003012 0.000003383 43 1 0.000000555 -0.000003839 -0.000001922 44 1 -0.000000336 0.000001201 0.000006069 45 1 0.000000375 -0.000002690 -0.000001552 46 1 -0.000000179 0.000001925 -0.000000629 47 1 0.000000208 -0.000001386 -0.000001032 48 1 -0.000000369 0.000003250 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 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 0.000000030 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 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.47868265D-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: 0.44592 0.55408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000259 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 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D114 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 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=-7.483652D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712728 2.562057 2 9 0 -3.569345 -1.145705 1.730543 3 9 0 -7.009920 -1.112718 -1.440164 4 8 0 -0.873815 0.292682 -1.257336 5 7 0 -2.132550 2.040587 0.733017 6 7 0 1.550751 -1.017046 0.228924 7 7 0 -1.825363 2.744009 -0.379314 8 7 0 -3.487078 3.761025 0.754711 9 7 0 8.663319 0.924566 -1.671486 10 6 0 -1.561680 -0.208908 -0.138297 11 6 0 -0.886405 -1.561309 0.255638 12 6 0 -1.439515 0.801500 1.027108 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805048 -2.512145 -0.941746 15 6 0 0.478816 -1.382256 0.865501 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652606 -0.967579 1.054377 19 6 0 -5.304029 -1.136673 0.169141 20 6 0 -4.850820 -0.454926 -2.114217 21 6 0 -3.124118 2.658677 1.393065 22 6 0 2.404560 -1.314508 2.360302 23 6 0 -5.722123 -0.899994 -1.132115 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667970 3.763304 -0.322876 26 6 0 5.112982 -0.515828 1.274674 27 6 0 4.036573 -0.219730 -0.866590 28 6 0 6.325375 -0.133910 0.724831 29 6 0 5.244005 0.163786 -1.428388 30 6 0 6.398409 0.209067 -0.633941 31 6 0 7.646694 0.603407 -1.205778 32 1 0 -1.526328 -2.011770 1.020298 33 1 0 -0.381738 1.026956 1.184762 34 1 0 -1.860915 0.400215 1.948563 35 1 0 -0.152378 -2.098513 -1.711913 36 1 0 -1.796674 -2.676632 -1.370940 37 1 0 -0.403210 -3.478145 -0.625109 38 1 0 -1.073601 1.247764 -1.313417 39 1 0 -2.815781 0.099170 -2.521706 40 1 0 -5.988855 -1.485954 0.932598 41 1 0 -5.210555 -0.283235 -3.122438 42 1 0 -3.537362 2.281093 2.318015 43 1 0 3.087669 -1.359737 3.196367 44 1 0 -2.682477 4.530204 -1.085301 45 1 0 5.078455 -0.778252 2.326749 46 1 0 3.139405 -0.256277 -1.473930 47 1 0 7.217705 -0.099714 1.340627 48 1 0 5.299195 0.428966 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074704 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130954 4.813516 7 N 5.929272 4.756348 6.548235 2.772250 1.351461 8 N 7.155216 5.003500 6.401661 4.786113 2.189776 9 N 9.352503 12.864598 15.806786 9.567013 11.116561 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261118 9.980391 4.400900 5.661277 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141732 5.201618 6.621350 25 C 7.071424 5.396978 6.623931 4.017142 2.090296 26 C 4.702049 8.717073 12.437499 6.550306 7.702362 27 C 4.977345 8.090273 11.097361 4.952490 6.762090 28 C 6.077177 9.997033 13.545308 7.479259 8.732984 29 C 6.294781 9.453505 12.320239 6.121569 7.912498 30 C 6.766916 10.333553 13.497423 7.299374 8.831778 31 C 8.191442 11.725225 14.758603 8.526329 10.072638 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269230 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943076 6.933363 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111495 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207316 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185411 6.699327 44 H 8.004507 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676113 12.666109 7.030084 7.904710 46 H 4.910273 7.487793 10.185452 4.056378 6.159522 47 H 6.775012 10.844657 14.532182 8.507414 9.611314 48 H 7.118726 9.942332 12.448698 6.294191 8.254971 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723457 12.710786 0.000000 10 C 3.236536 2.974447 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589694 2.429041 3.609086 10.457763 1.547261 13 C 4.676621 3.424647 4.417046 11.843388 1.535092 14 C 3.025818 5.383727 7.030214 10.099182 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941577 2.577641 17 C 5.505027 3.702888 4.731616 12.238663 2.548809 18 C 1.377645 5.990289 7.755334 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238098 3.867873 20 C 6.840058 4.732490 5.278710 13.591577 3.844895 21 C 6.059750 2.198949 1.324540 12.302126 3.606845 22 C 2.315221 6.470650 7.940426 7.774370 4.816266 23 C 7.400055 5.387968 5.502784 14.510716 4.332961 24 C 2.454967 6.712598 8.607649 5.395741 5.558475 25 C 6.399519 1.323683 1.353564 11.759052 4.127520 26 C 3.746239 7.842375 9.618880 4.833166 6.829481 27 C 2.831108 6.586613 8.664891 4.833638 5.645438 28 C 4.880870 8.714131 10.557255 3.511223 7.934498 29 C 4.216773 7.598294 9.692154 3.511351 6.936901 30 C 5.074217 8.609366 10.595641 2.591960 7.986451 31 C 6.468753 9.746029 11.737758 1.163423 9.305565 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970873 2.734713 4.159713 9.485868 2.161044 34 H 4.074955 3.303581 3.919787 11.141778 2.194438 35 H 2.799476 5.293837 7.179041 9.319719 2.834256 36 H 4.064363 5.510671 6.987080 11.066635 2.768446 37 H 3.256431 6.387342 7.988725 10.133150 3.502421 38 H 3.794128 1.917405 4.051976 9.748861 1.934172 39 H 5.280010 3.544847 4.959307 11.540099 2.710778 40 H 7.586876 6.078516 5.815610 15.075744 4.730490 41 H 7.581910 5.305512 5.861629 14.001729 4.714329 42 H 6.413339 3.228129 2.153287 12.907862 4.017075 43 H 3.359356 7.332401 8.683961 7.746090 5.836167 44 H 7.100661 2.103225 2.150503 11.919367 4.961067 45 H 4.111276 8.209251 9.820626 5.633535 7.105773 46 H 2.449960 5.903288 8.063239 5.652172 4.887367 47 H 5.847371 9.634419 11.394778 3.494535 8.903749 48 H 4.845005 7.779909 9.937677 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458233 5.915309 4.280836 2.221034 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585572 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337504 6.627283 4.732189 27 C 5.224456 5.883582 7.089630 5.357435 4.124226 28 C 7.366640 7.826870 9.445989 7.699118 5.980001 29 C 6.587399 7.148817 8.359953 6.632381 5.509919 30 C 7.549444 8.033873 9.461541 7.706461 6.310485 31 C 8.923874 9.358645 10.762271 9.011566 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034233 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362565 6.831444 8.593225 6.950184 4.863820 46 H 4.571833 5.323588 6.260965 4.575027 3.717459 47 H 8.306026 8.709647 10.421901 8.682950 6.876284 48 H 7.049860 7.605331 8.620280 6.948003 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912884 4.341654 7.251663 5.585756 5.076141 26 C 9.126868 9.157733 2.511187 10.493892 10.524526 27 C 8.144111 7.609796 2.482893 9.442477 8.977619 28 C 10.326906 10.156530 3.780587 11.685776 11.535622 29 C 9.465710 8.779343 3.762906 10.747294 10.136995 30 C 10.484848 9.992761 4.273870 11.806906 11.365618 31 C 11.831717 11.212115 5.702387 13.139236 12.575102 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749081 34 H 2.893321 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346536 3.010268 5.347814 4.128542 3.849187 37 H 4.527171 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803313 7.103967 4.406801 5.371746 43 H 7.581782 8.340967 2.220628 8.923814 9.593779 44 H 5.799101 4.891737 7.954053 6.368647 5.532803 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395872 6.665371 2.671191 8.646754 8.018299 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814871 8.872288 4.630204 11.040457 10.194953 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826004 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949307 0.000000 26 C 8.828438 3.025232 11.105841 1.403814 9.022547 27 C 8.041565 3.778205 9.785980 1.403238 7.817358 28 C 9.876133 4.409237 12.213818 2.425990 9.857293 29 C 9.176632 4.960038 11.021587 2.426899 8.762308 30 C 10.039316 5.218966 12.181358 2.803782 9.743131 31 C 11.268919 6.623843 13.453286 4.232318 10.823898 32 H 4.950249 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666666 3.871360 34 H 2.646680 4.615635 5.107841 6.067940 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528287 36 H 6.153646 5.781688 4.315394 6.398608 6.582581 37 H 7.009776 4.634391 5.932517 5.354973 7.593357 38 H 3.677002 5.670896 5.123913 5.636888 3.138651 39 H 4.687385 7.285908 3.372849 7.435450 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337129 41 H 5.779086 9.440018 2.145572 9.850986 5.538661 42 H 1.081144 6.945256 5.176475 8.215609 3.150730 43 H 7.614844 1.080596 9.826472 2.948716 8.471009 44 H 3.136871 8.480023 6.223238 8.510754 1.081498 45 H 8.942397 2.727345 11.341563 2.165877 9.362337 46 H 7.479862 4.044896 8.891450 2.147419 7.155946 47 H 10.703494 5.067724 13.198259 3.408812 10.743217 48 H 9.534983 5.902241 11.182549 3.410022 8.901795 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078546 7.521071 8.394646 33 H 5.707908 5.028294 6.822354 6.262795 7.067321 34 H 7.066011 6.564281 8.294466 7.870171 8.655768 35 H 6.256885 4.668159 7.194350 5.858271 7.028497 36 H 7.707898 6.349607 8.765009 7.592262 8.719508 37 H 6.543155 5.512463 7.634141 6.767567 7.736772 38 H 6.934139 5.335454 7.797970 6.410958 7.574399 39 H 8.812265 7.056618 9.703353 8.133860 9.406224 40 H 11.149392 10.263996 12.389974 11.596252 12.600455 41 H 11.223373 9.518521 12.161474 10.600352 11.882888 42 H 9.150944 8.588382 10.278329 9.779107 10.570094 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581289 8.231363 10.303976 9.056072 10.066700 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387479 3.251306 0.000000 34 H 10.019272 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267539 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044180 2.473664 4.855104 4.877537 1.774104 38 H 8.744732 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959452 4.494255 6.149639 4.650774 6.436857 41 H 13.029527 5.807204 6.601972 6.115737 5.556074 42 H 11.845458 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398419 5.927471 44 H 11.051065 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844818 5.863158 7.048878 6.739102 46 H 4.596370 5.574225 4.594973 6.094887 3.779723 47 H 2.676302 8.956376 7.684088 9.112676 8.223827 48 H 2.676193 8.049181 6.786235 8.418456 6.057728 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411310 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508347 5.357645 4.703173 43 H 6.815520 5.592635 6.667337 8.347185 9.355419 44 H 7.266686 8.339095 3.662640 4.659946 7.155292 45 H 8.033938 6.786129 7.429896 9.305716 11.177203 46 H 5.498509 4.863235 4.476307 6.057096 9.519906 47 H 9.759720 8.564827 8.809393 10.753047 13.285382 48 H 7.824556 7.156778 6.530031 8.121788 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290784 0.000000 45 H 11.653429 9.142864 2.248909 10.002692 0.000000 46 H 8.511176 8.086798 4.799164 7.546902 4.298550 47 H 13.206599 11.058706 4.699854 11.195305 2.451375 48 H 10.553493 10.223770 6.348142 9.081264 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799334022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2612 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000003223 -0.000002020 2 9 0.000000299 -0.000002296 -0.000000802 3 9 -0.000000187 0.000001464 -0.000000244 4 8 -0.000000194 0.000001486 0.000000605 5 7 -0.000000010 -0.000001053 0.000003008 6 7 0.000000048 -0.000000257 -0.000001111 7 7 -0.000000177 0.000000319 0.000003700 8 7 0.000000001 -0.000001083 0.000005248 9 7 -0.000000294 0.000002415 0.000000029 10 6 -0.000000022 0.000000061 0.000000084 11 6 0.000000087 -0.000000366 -0.000001622 12 6 0.000000130 -0.000001363 0.000001298 13 6 -0.000000073 0.000000433 -0.000000016 14 6 -0.000000027 0.000001110 -0.000002856 15 6 0.000000374 -0.000001002 -0.000001870 16 6 0.000000124 -0.000000749 -0.000000445 17 6 -0.000000211 0.000001994 0.000000361 18 6 0.000000054 -0.000001162 -0.000001775 19 6 0.000000088 -0.000000444 -0.000000492 20 6 -0.000000285 0.000002381 0.000000229 21 6 0.000000130 -0.000001828 0.000003800 22 6 0.000000508 -0.000002831 -0.000001829 23 6 -0.000000126 0.000001132 -0.000000172 24 6 0.000000085 -0.000000475 -0.000001130 25 6 -0.000000272 0.000000307 0.000005157 26 6 0.000000129 -0.000001376 -0.000001264 27 6 -0.000000121 0.000001159 -0.000000675 28 6 0.000000118 -0.000000641 -0.000000874 29 6 -0.000000297 0.000001919 -0.000000461 30 6 -0.000000143 0.000001016 -0.000000552 31 6 -0.000000083 0.000001792 -0.000000288 32 1 0.000000226 -0.000001344 -0.000002150 33 1 0.000000116 -0.000001500 0.000001431 34 1 0.000000265 -0.000002493 0.000000874 35 1 -0.000000163 0.000002069 -0.000002438 36 1 -0.000000087 0.000001586 -0.000002926 37 1 0.000000049 0.000000726 -0.000004111 38 1 -0.000000241 0.000001540 0.000001803 39 1 -0.000000373 0.000002955 0.000000634 40 1 0.000000187 -0.000001416 -0.000000856 41 1 -0.000000441 0.000003602 0.000000511 42 1 0.000000246 -0.000003022 0.000003434 43 1 0.000000535 -0.000003847 -0.000001947 44 1 -0.000000339 0.000001188 0.000006076 45 1 0.000000375 -0.000002665 -0.000001557 46 1 -0.000000173 0.000001900 -0.000000639 47 1 0.000000207 -0.000001356 -0.000001033 48 1 -0.000000355 0.000003238 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000047 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 Trust test= 0.00D+00 RLast= 8.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.63770794D-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: 0.29449 0.70551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-5.068973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712746 2.562052 2 9 0 -3.569341 -1.145699 1.730546 3 9 0 -7.009926 -1.112710 -1.440151 4 8 0 -0.873816 0.292673 -1.257343 5 7 0 -2.132541 2.040586 0.733010 6 7 0 1.550749 -1.017049 0.228922 7 7 0 -1.825356 2.744004 -0.379324 8 7 0 -3.487061 3.761029 0.754706 9 7 0 8.663313 0.924591 -1.671475 10 6 0 -1.561680 -0.208913 -0.138302 11 6 0 -0.886407 -1.561314 0.255635 12 6 0 -1.439508 0.801497 1.027101 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805052 -2.512151 -0.941748 15 6 0 0.478814 -1.382264 0.865498 16 6 0 -3.969024 -0.908899 0.460820 17 6 0 -3.519367 -0.240512 -1.770139 18 6 0 2.652604 -0.967586 1.054376 19 6 0 -5.304030 -1.136666 0.169149 20 6 0 -4.850825 -0.454927 -2.114211 21 6 0 -3.124103 2.658682 1.393062 22 6 0 2.404559 -1.314523 2.360299 23 6 0 -5.722127 -0.899989 -1.132106 24 6 0 3.949580 -0.565402 0.490623 25 6 0 -2.667959 3.763303 -0.322885 26 6 0 5.112978 -0.515828 1.274676 27 6 0 4.036570 -0.219726 -0.866587 28 6 0 6.325371 -0.133903 0.724836 29 6 0 5.244002 0.163797 -1.428382 30 6 0 6.398405 0.209079 -0.633935 31 6 0 7.646689 0.603425 -1.205769 32 1 0 -1.526330 -2.011774 1.020295 33 1 0 -0.381730 1.026951 1.184752 34 1 0 -1.860907 0.400215 1.948559 35 1 0 -0.152380 -2.098521 -1.711915 36 1 0 -1.796678 -2.676636 -1.370943 37 1 0 -0.403217 -3.478153 -0.625111 38 1 0 -1.073601 1.247755 -1.313426 39 1 0 -2.815786 0.099163 -2.521707 40 1 0 -5.988855 -1.485942 0.932609 41 1 0 -5.210562 -0.283237 -3.122432 42 1 0 -3.537343 2.281102 2.318015 43 1 0 3.087668 -1.359756 3.196363 44 1 0 -2.682466 4.530201 -1.085312 45 1 0 5.078451 -0.778256 2.326750 46 1 0 3.139402 -0.256273 -1.473928 47 1 0 7.217700 -0.099707 1.340633 48 1 0 5.299192 0.428981 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610024 4.273436 6.297647 0.000000 5 N 5.074711 3.634816 6.201193 2.932762 0.000000 6 N 2.562362 5.337298 8.722391 3.130954 4.813508 7 N 5.929281 4.756346 6.548233 2.772249 1.351461 8 N 7.155222 5.003501 6.401664 4.786114 2.189776 9 N 9.352503 12.864590 15.806787 9.567009 11.116539 10 C 3.860817 2.898425 5.674068 1.406057 2.478974 11 C 2.833094 3.089698 6.369805 2.393017 3.841149 12 C 3.671459 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372145 4.139073 2.420148 2.919261 14 C 3.916587 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659570 18 C 2.537944 6.261113 9.980391 4.400902 5.661270 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958107 3.845186 6.111474 4.205524 1.341979 22 C 1.711924 6.009374 10.154638 5.139860 5.872828 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642535 11.141732 5.201618 6.621338 25 C 7.071432 5.396978 6.623931 4.017142 2.090296 26 C 4.702048 8.717065 12.437498 6.550306 7.702350 27 C 4.977345 8.090267 11.097363 4.952488 6.762074 28 C 6.077176 9.997025 13.545308 7.479258 8.732968 29 C 6.294781 9.453498 12.320242 6.121565 7.912479 30 C 6.766916 10.333545 13.497424 7.299372 8.831760 31 C 8.191442 11.725217 14.758605 8.526326 10.072618 32 H 2.767057 2.329901 6.077164 3.305130 4.107511 33 H 3.269240 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314331 6.347022 3.356146 2.059651 35 H 4.385576 4.943080 6.933369 2.538684 5.199125 36 H 4.784621 3.886558 5.443216 3.111491 5.176061 37 H 3.822156 4.584082 7.064575 3.852312 5.940668 38 H 5.207324 4.606855 6.389664 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938575 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865806 3.476939 6.140081 4.881742 2.131562 43 H 2.446003 6.819840 11.113941 6.185417 6.699330 44 H 8.004516 6.397769 7.120060 4.610580 3.131596 45 H 4.432605 8.676105 12.666107 7.030086 7.904700 46 H 4.910273 7.487789 10.185455 4.056375 6.159507 47 H 6.775011 10.844648 14.532180 8.507413 9.611298 48 H 7.118726 9.942326 12.448701 6.294186 8.254951 6 7 8 9 10 6 N 0.000000 7 N 5.090537 0.000000 8 N 6.963190 2.254247 0.000000 9 N 7.613806 10.723436 12.710756 0.000000 10 C 3.236534 2.974446 4.501666 10.401246 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589685 2.429041 3.609086 10.457747 1.547261 13 C 4.676620 3.424645 4.417048 11.843385 1.535092 14 C 3.025822 5.383726 7.030215 10.099190 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525700 4.317968 4.703922 12.941572 2.577641 17 C 5.505027 3.702887 4.731619 12.238663 2.548809 18 C 1.377644 5.990285 7.755326 6.865801 4.445025 19 C 6.856083 5.240381 5.256584 14.238095 3.867873 20 C 6.840059 4.732489 5.278714 13.591579 3.844895 21 C 6.059741 2.198949 1.324540 12.302098 3.606846 22 C 2.315221 6.470654 7.940425 7.774370 4.816267 23 C 7.400055 5.387967 5.502788 14.510716 4.332961 24 C 2.454967 6.712590 8.607635 5.395741 5.558472 25 C 6.399512 1.323683 1.353564 11.759026 4.127520 26 C 3.746239 7.842366 9.618864 4.833166 6.829477 27 C 2.831108 6.586599 8.664873 4.833638 5.645433 28 C 4.880870 8.714119 10.557235 3.511223 7.934494 29 C 4.216773 7.598276 9.692132 3.511352 6.936896 30 C 5.074218 8.609350 10.595617 2.591960 7.986446 31 C 6.468753 9.746010 11.737730 1.163423 9.305559 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970862 2.734714 4.159712 9.485848 2.161044 34 H 4.074946 3.303581 3.919787 11.141760 2.194438 35 H 2.799479 5.293835 7.179042 9.319726 2.834256 36 H 4.064365 5.510668 6.987082 11.066643 2.768445 37 H 3.256437 6.387341 7.988726 10.133163 3.502421 38 H 3.794126 1.917405 4.051976 9.748852 1.934172 39 H 5.280011 3.544847 4.959311 11.540101 2.710778 40 H 7.586874 6.078514 5.815611 15.075741 4.730490 41 H 7.581912 5.305511 5.861633 14.001733 4.714329 42 H 6.413329 3.228129 2.153287 12.907833 4.017077 43 H 3.359356 7.332407 8.683962 7.746090 5.836169 44 H 7.100655 2.103225 2.150503 11.919342 4.961067 45 H 4.111276 8.209245 9.820613 5.633536 7.105770 46 H 2.449960 5.903274 8.063222 5.652172 4.887363 47 H 5.847371 9.634407 11.394757 3.494536 8.903745 48 H 4.845005 7.779889 9.937652 3.494976 7.277143 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638151 1.397086 3.635117 4.922970 18 C 3.676289 4.458226 5.915308 4.280838 2.221034 19 C 4.438828 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586046 6.197382 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585562 7.055351 5.333671 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688178 8.337501 6.627287 4.732189 27 C 5.224457 5.883569 7.089628 5.357441 4.124226 28 C 7.366640 7.826857 9.445986 7.699123 5.980001 29 C 6.587400 7.148802 8.359951 6.632388 5.509919 30 C 7.549445 8.033859 9.461538 7.706467 6.310485 31 C 8.923874 9.358628 10.762268 9.011573 7.720851 32 H 1.094130 2.814619 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468849 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103433 2.873430 3.944153 6.408334 5.626684 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362565 6.831435 8.593223 6.950186 4.863820 46 H 4.571834 5.323575 6.260964 4.575033 3.717459 47 H 8.306026 8.709634 10.421898 8.682955 6.876284 48 H 7.049860 7.605315 8.620277 6.948011 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308991 6.828973 4.544746 4.997709 22 C 6.662966 7.301158 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810362 1.470278 9.276798 9.178480 25 C 4.912884 4.341655 7.251658 5.585755 5.076142 26 C 9.126863 9.157733 2.511187 10.493888 10.524526 27 C 8.144109 7.609797 2.482893 9.442475 8.977621 28 C 10.326901 10.156531 3.780587 11.685773 11.535623 29 C 9.465707 8.779344 3.762906 10.747292 10.136997 30 C 10.484843 9.992761 4.273870 11.806903 11.365619 31 C 11.831713 11.212116 5.702387 13.139233 12.575104 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140081 4.492505 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169340 5.116344 35 H 4.550027 3.846061 4.098697 5.568040 4.993859 36 H 3.346541 3.010268 5.347816 4.128548 3.849189 37 H 4.527173 4.637219 4.296703 5.489206 5.580192 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716399 4.803318 7.103956 4.406806 5.371751 43 H 7.581779 8.340969 2.220628 8.923810 9.593779 44 H 5.799100 4.891737 7.954049 6.368646 5.532803 45 H 9.238808 9.539190 2.745819 10.610354 10.881967 46 H 7.395870 6.665373 2.671191 8.646754 8.018302 47 H 11.250407 11.179505 4.655670 12.619088 12.558321 48 H 9.814868 8.872289 4.630204 11.040456 10.194956 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825989 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632856 7.949296 0.000000 26 C 8.828422 3.025231 11.105840 1.403814 9.022535 27 C 8.041547 3.778205 9.785981 1.403238 7.817342 28 C 9.876113 4.409236 12.213816 2.425990 9.857277 29 C 9.176610 4.960037 11.021588 2.426899 8.762288 30 C 10.039294 5.218966 12.181358 2.803782 9.743111 31 C 11.268893 6.623843 13.453286 4.232318 10.823875 32 H 4.950252 4.211135 4.844956 5.688421 6.038125 33 H 3.197898 3.824633 6.131946 4.666653 3.871361 34 H 2.646680 4.615632 5.107841 6.067929 4.137770 35 H 6.411162 4.871911 5.726668 4.901807 6.528286 36 H 6.153649 5.781688 4.315398 6.398611 6.582581 37 H 7.009778 4.634390 5.932519 5.354980 7.593357 38 H 3.677003 5.670902 5.123912 5.636885 3.138651 39 H 4.687389 7.285911 3.372849 7.435453 4.275815 40 H 5.059322 8.515696 2.162760 9.990758 6.337128 41 H 5.779090 9.440019 2.145572 9.850989 5.538662 42 H 1.081144 6.945251 5.176480 8.215593 3.150730 43 H 7.614844 1.080596 9.826470 2.948716 8.471014 44 H 3.136871 8.480027 6.223238 8.510745 1.081498 45 H 8.942383 2.727345 11.341560 2.165877 9.362328 46 H 7.479846 4.044896 8.891452 2.147419 7.155930 47 H 10.703473 5.067723 13.198257 3.408812 10.743202 48 H 9.534960 5.902241 11.182551 3.410022 8.901772 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078546 7.521072 8.394647 33 H 5.707896 5.028277 6.822339 6.262776 7.067303 34 H 7.065998 6.564268 8.294451 7.870156 8.655752 35 H 6.256888 4.668165 7.194355 5.858278 7.028503 36 H 7.707902 6.349612 8.765013 7.592268 8.719514 37 H 6.543162 5.512474 7.634150 6.767579 7.736783 38 H 6.934137 5.335449 7.797966 6.410950 7.574393 39 H 8.812267 7.056621 9.703356 8.133862 9.406226 40 H 11.149387 10.263994 12.389969 11.596249 12.600451 41 H 11.223375 9.518525 12.161477 10.600356 11.882892 42 H 9.150925 8.588364 10.278307 9.779084 10.570070 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581279 8.231348 10.303962 9.056052 10.066680 45 H 1.084859 3.405125 2.129818 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387460 3.251308 0.000000 34 H 10.019255 2.606013 1.778809 0.000000 35 H 8.269352 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526613 1.776005 37 H 9.044193 2.473664 4.855103 4.877538 1.774104 38 H 8.744724 4.034321 2.601602 3.461029 3.493567 39 H 10.556958 4.320246 4.530260 4.581016 3.546732 40 H 13.959448 4.494254 6.149639 4.650774 6.436863 41 H 13.029531 5.807201 6.601973 6.115737 5.556079 42 H 11.845431 4.914980 3.579815 2.546501 6.846854 43 H 6.634570 5.142896 4.666870 5.398418 5.927469 44 H 11.051042 6.969050 4.766481 5.190001 7.122775 45 H 4.580784 6.844818 5.863149 7.048867 6.739104 46 H 4.596371 5.574226 4.594956 6.094874 3.779729 47 H 2.676302 8.956377 7.684074 9.112661 8.223831 48 H 2.676193 8.049182 6.786214 8.418440 6.057735 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822593 0.000000 39 H 3.172995 4.713253 2.411310 0.000000 40 H 4.929346 6.131456 6.056195 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420085 7.187054 4.508347 5.357650 4.703178 43 H 6.815519 5.592633 6.667344 8.347188 9.355414 44 H 7.266685 8.339094 3.662640 4.659947 7.155291 45 H 8.033940 6.786134 7.429896 9.305718 11.177197 46 H 5.498514 4.863245 4.476300 6.057099 9.519905 47 H 9.759725 8.564836 8.809390 10.753049 13.285376 48 H 7.824563 7.156791 6.530021 8.121790 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485547 7.610395 0.000000 44 H 5.806058 4.167960 9.290790 0.000000 45 H 11.653430 9.142848 2.248908 10.002686 0.000000 46 H 8.511181 8.086781 4.799164 7.546887 4.298550 47 H 13.206602 11.058683 4.699853 11.195291 2.451375 48 H 10.553499 10.223746 6.348142 9.081240 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801738862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000637 -0.000003082 -0.000002179 2 9 0.000000300 -0.000002310 -0.000000762 3 9 -0.000000117 0.000001461 -0.000000241 4 8 -0.000000202 0.000001493 0.000000580 5 7 0.000000131 -0.000001068 0.000002790 6 7 0.000000140 -0.000000193 -0.000001572 7 7 -0.000000221 0.000000405 0.000003823 8 7 -0.000000102 -0.000000995 0.000005163 9 7 -0.000000245 0.000002393 -0.000000003 10 6 0.000000011 0.000000143 0.000000074 11 6 0.000000105 -0.000000400 -0.000001724 12 6 0.000000084 -0.000001322 0.000001330 13 6 0.000000011 0.000000436 0.000000024 14 6 -0.000000044 0.000001087 -0.000002859 15 6 -0.000000109 -0.000001144 -0.000001493 16 6 0.000000055 -0.000000776 -0.000000395 17 6 -0.000000312 0.000002018 0.000000234 18 6 0.000000325 -0.000001290 -0.000001060 19 6 0.000000044 -0.000000456 -0.000000553 20 6 -0.000000286 0.000002372 0.000000281 21 6 0.000000079 -0.000001871 0.000003862 22 6 0.000000322 -0.000002822 -0.000001873 23 6 -0.000000125 0.000001136 -0.000000190 24 6 0.000000116 -0.000000466 -0.000001107 25 6 -0.000000153 0.000000182 0.000005168 26 6 0.000000269 -0.000001371 -0.000001247 27 6 -0.000000126 0.000001216 -0.000000756 28 6 0.000000080 -0.000000664 -0.000000960 29 6 -0.000000138 0.000001981 -0.000000490 30 6 -0.000000067 0.000001015 -0.000000509 31 6 -0.000000278 0.000001753 -0.000000206 32 1 0.000000226 -0.000001342 -0.000002137 33 1 0.000000134 -0.000001508 0.000001436 34 1 0.000000260 -0.000002514 0.000000893 35 1 -0.000000147 0.000002085 -0.000002464 36 1 -0.000000093 0.000001588 -0.000002923 37 1 0.000000057 0.000000724 -0.000004100 38 1 -0.000000238 0.000001542 0.000001815 39 1 -0.000000365 0.000002967 0.000000643 40 1 0.000000198 -0.000001422 -0.000000856 41 1 -0.000000426 0.000003603 0.000000528 42 1 0.000000208 -0.000003058 0.000003488 43 1 0.000000435 -0.000003824 -0.000002101 44 1 -0.000000347 0.000001197 0.000006086 45 1 0.000000362 -0.000002673 -0.000001599 46 1 -0.000000236 0.000001917 -0.000000686 47 1 0.000000170 -0.000001378 -0.000001056 48 1 -0.000000381 0.000003237 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000036 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= -1.77D-11 DEPred=-5.07D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.16221140D-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= 5.24893235D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12095 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 -0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 -0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 0.00000 -0.00000 -0.00000 1.10625 D12 -3.11926 -0.00000 0.00000 -0.00000 -0.00000 -3.11927 D13 2.12815 -0.00000 0.00000 -0.00000 -0.00000 2.12815 D14 -2.06779 -0.00000 0.00000 -0.00000 -0.00000 -2.06779 D15 -0.01011 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D17 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D18 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D19 0.03288 -0.00000 0.00000 0.00000 0.00000 0.03288 D20 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D21 -3.12062 0.00000 0.00000 -0.00000 -0.00000 -3.12062 D22 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D23 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D24 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D25 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D26 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D27 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92506 -0.00000 0.00000 -0.00001 -0.00001 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00001 -0.00001 1.24620 D32 -2.98928 -0.00000 0.00000 -0.00001 -0.00001 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00001 -0.00001 -2.99515 D34 -0.82388 -0.00000 0.00000 -0.00001 -0.00001 -0.82389 D35 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D36 1.17115 -0.00000 0.00000 -0.00000 -0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00000 -0.00000 -2.94078 D38 -0.89307 -0.00000 0.00000 -0.00000 -0.00000 -0.89308 D39 1.15736 -0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 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-2.17323 -0.00000 0.00000 -0.00002 -0.00002 -2.17325 D66 0.93700 -0.00000 0.00000 -0.00002 -0.00002 0.93699 D67 -0.11120 -0.00000 0.00000 -0.00002 -0.00002 -0.11122 D68 2.99904 -0.00000 0.00000 -0.00002 -0.00002 2.99902 D69 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 -0.00000 0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 0.00000 0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12377 0.00000 0.00000 -0.00002 -0.00002 -3.12380 D90 0.01810 -0.00000 0.00000 -0.00002 -0.00002 0.01808 D91 0.01642 -0.00000 0.00000 -0.00002 -0.00002 0.01640 D92 -3.12489 -0.00000 0.00000 -0.00003 -0.00003 -3.12492 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.137218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712715 2.562055 2 9 0 -3.569346 -1.145716 1.730537 3 9 0 -7.009917 -1.112722 -1.440173 4 8 0 -0.873816 0.292694 -1.257330 5 7 0 -2.132560 2.040586 0.733029 6 7 0 1.550754 -1.017043 0.228920 7 7 0 -1.825372 2.744015 -0.379297 8 7 0 -3.487093 3.761019 0.754729 9 7 0 8.663330 0.924537 -1.671493 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561304 0.255635 12 6 0 -1.439521 0.801500 1.027115 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805044 -2.512135 -0.941753 15 6 0 0.478818 -1.382250 0.865498 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519362 -0.240500 -1.770141 18 6 0 2.652608 -0.967573 1.054375 19 6 0 -5.304028 -1.136681 0.169133 20 6 0 -4.850818 -0.454920 -2.114220 21 6 0 -3.124131 2.658669 1.393078 22 6 0 2.404561 -1.314497 2.360301 23 6 0 -5.722121 -0.899995 -1.132122 24 6 0 3.949586 -0.565400 0.490619 25 6 0 -2.667983 3.763307 -0.322855 26 6 0 5.112978 -0.515795 1.274680 27 6 0 4.036585 -0.219767 -0.866602 28 6 0 6.325374 -0.133885 0.724836 29 6 0 5.244020 0.163741 -1.428401 30 6 0 6.398417 0.209053 -0.633946 31 6 0 7.646704 0.603384 -1.205784 32 1 0 -1.526324 -2.011770 1.020292 33 1 0 -0.381745 1.026958 1.184772 34 1 0 -1.860922 0.400209 1.948568 35 1 0 -0.152375 -2.098498 -1.711919 36 1 0 -1.796670 -2.676623 -1.370947 37 1 0 -0.403203 -3.478135 -0.625120 38 1 0 -1.073605 1.247776 -1.313407 39 1 0 -2.815781 0.099185 -2.521704 40 1 0 -5.988854 -1.485967 0.932587 41 1 0 -5.210552 -0.283224 -3.122440 42 1 0 -3.537376 2.281078 2.318025 43 1 0 3.087669 -1.359725 3.196366 44 1 0 -2.682490 4.530211 -1.085276 45 1 0 5.078444 -0.778187 2.326762 46 1 0 3.139422 -0.256338 -1.473949 47 1 0 7.217698 -0.099664 1.340639 48 1 0 5.299217 0.428890 -2.478916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074694 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813525 7 N 5.929262 4.756348 6.548235 2.772250 1.351461 8 N 7.155206 5.003500 6.401659 4.786113 2.189777 9 N 9.352502 12.864607 15.806791 9.567023 11.116588 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400900 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958093 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139852 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642545 11.141734 5.201621 6.621362 25 C 7.071414 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717073 12.437498 6.550301 7.702356 27 C 4.977345 8.090284 11.097368 4.952507 6.762127 28 C 6.077176 9.997035 13.545308 7.479257 8.732985 29 C 6.294782 9.453517 12.320246 6.121586 7.912538 30 C 6.766916 10.333560 13.497426 7.299382 8.831800 31 C 8.191442 11.725234 14.758608 8.526339 10.072663 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443201 2.597141 2.072888 34 H 3.415768 2.314332 6.347022 3.356147 2.059651 35 H 4.385583 4.943074 6.933360 2.538686 5.199127 36 H 4.784628 3.886549 5.443210 3.111497 5.176061 37 H 3.822170 4.584077 7.064572 3.852314 5.940668 38 H 5.207309 4.606856 6.389666 0.977364 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865794 3.476936 6.140071 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185407 6.699323 44 H 8.004496 6.397771 7.120061 4.610581 3.131596 45 H 4.432605 8.676107 12.666105 7.030072 7.904685 46 H 4.910274 7.487810 10.185462 4.056408 6.159579 47 H 6.775011 10.844655 14.532179 8.507408 9.611304 48 H 7.118726 9.942348 12.448708 6.294216 8.255026 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963207 2.254247 0.000000 9 N 7.613807 10.723486 12.710821 0.000000 10 C 3.236540 2.974447 4.501665 10.401262 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457784 1.547261 13 C 4.676623 3.424647 4.417045 11.843396 1.535092 14 C 3.025815 5.383728 7.030213 10.099176 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525705 4.317971 4.703920 12.941585 2.577641 17 C 5.505029 3.702888 4.731613 12.238670 2.548810 18 C 1.377645 5.990292 7.755340 6.865801 4.445029 19 C 6.856086 5.240384 5.256580 14.238105 3.867873 20 C 6.840059 4.732490 5.278708 13.591583 3.844895 21 C 6.059759 2.198949 1.324540 12.302157 3.606844 22 C 2.315221 6.470645 7.940422 7.774370 4.816264 23 C 7.400057 5.387969 5.502782 14.510722 4.332961 24 C 2.454967 6.712609 8.607663 5.395741 5.558480 25 C 6.399527 1.323683 1.353564 11.759086 4.127519 26 C 3.746239 7.842366 9.618873 4.833166 6.829478 27 C 2.831109 6.586654 8.664936 4.833638 5.645453 28 C 4.880870 8.714130 10.557257 3.511223 7.934498 29 C 4.216774 7.598337 9.692203 3.511351 6.936916 30 C 5.074218 8.609389 10.595669 2.591960 7.986459 31 C 6.468753 9.746056 11.737790 1.163423 9.305574 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970883 2.734713 4.159713 9.485891 2.161044 34 H 4.074963 3.303581 3.919787 11.141797 2.194438 35 H 2.799473 5.293839 7.179042 9.319713 2.834256 36 H 4.064361 5.510672 6.987079 11.066630 2.768446 37 H 3.256425 6.387343 7.988725 10.133136 3.502421 38 H 3.794132 1.917406 4.051976 9.748878 1.934172 39 H 5.280011 3.544847 4.959305 11.540106 2.710778 40 H 7.586878 6.078517 5.815609 15.075751 4.730490 41 H 7.581911 5.305511 5.861626 14.001734 4.714329 42 H 6.413348 3.228129 2.153288 12.907893 4.017074 43 H 3.359356 7.332395 8.683957 7.746090 5.836165 44 H 7.100669 2.103225 2.150503 11.919404 4.961067 45 H 4.111276 8.209223 9.820596 5.633535 7.105763 46 H 2.449960 5.903352 8.063304 5.652172 4.887392 47 H 5.847372 9.634407 11.394767 3.494535 8.903745 48 H 4.845005 7.779972 9.937745 3.494976 7.277171 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915311 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585250 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688184 8.337502 6.627287 4.732190 27 C 5.224457 5.883612 7.089641 5.357422 4.124227 28 C 7.366641 7.826871 9.445989 7.699120 5.980002 29 C 6.587400 7.148847 8.359965 6.632368 5.509919 30 C 7.549445 8.033890 9.461548 7.706456 6.310486 31 C 8.923874 9.358663 10.762278 9.011560 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626688 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831425 8.593217 6.950195 4.863821 46 H 4.571834 5.323633 6.260984 4.575005 3.717460 47 H 8.306026 8.709640 10.421897 8.682955 6.876285 48 H 7.049860 7.605372 8.620297 6.947985 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828988 4.544741 4.997702 22 C 6.662969 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912885 4.341653 7.251667 5.585756 5.076140 26 C 9.126867 9.157730 2.511187 10.493891 10.524523 27 C 8.144122 7.609806 2.482893 9.442485 8.977627 28 C 10.326906 10.156530 3.780587 11.685777 11.535621 29 C 9.465721 8.779354 3.762906 10.747303 10.137004 30 C 10.484854 9.992766 4.273870 11.806911 11.365622 31 C 11.831725 11.212122 5.702387 13.139242 12.575107 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993852 36 H 3.346532 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899190 4.939517 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803310 7.103974 4.406798 5.371742 43 H 7.581782 8.340966 2.220628 8.923814 9.593778 44 H 5.799101 4.891736 7.954056 6.368647 5.532803 45 H 9.238807 9.539182 2.745819 10.610354 10.881961 46 H 7.395888 6.665388 2.671192 8.646767 8.018312 47 H 11.250410 11.179501 4.655670 12.619090 12.558317 48 H 9.814886 8.872304 4.630204 11.040470 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826017 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949319 0.000000 26 C 8.828433 3.025231 11.105840 1.403814 9.022538 27 C 8.041605 3.778206 9.785988 1.403238 7.817402 28 C 9.876136 4.409236 12.213817 2.425990 9.857293 29 C 9.176675 4.960038 11.021595 2.426899 8.762357 30 C 10.039341 5.218966 12.181363 2.803782 9.743157 31 C 11.268948 6.623843 13.453291 4.232318 10.823929 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666678 3.871360 34 H 2.646680 4.615634 5.107841 6.067950 4.137770 35 H 6.411161 4.871915 5.726660 4.901801 6.528287 36 H 6.153645 5.781690 4.315392 6.398605 6.582582 37 H 7.009776 4.634394 5.932516 5.354967 7.593358 38 H 3.677002 5.670891 5.123913 5.636893 3.138651 39 H 4.687383 7.285906 3.372849 7.435452 4.275812 40 H 5.059318 8.515702 2.162760 9.990765 6.337129 41 H 5.779083 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945254 5.176471 8.215623 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471004 44 H 3.136871 8.480018 6.223238 8.510766 1.081498 45 H 8.942371 2.727344 11.341557 2.165877 9.362306 46 H 7.479921 4.044897 8.891462 2.147419 7.156013 47 H 10.703485 5.067723 13.198257 3.408812 10.743204 48 H 9.535043 5.902241 11.182561 3.410022 8.901865 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707903 5.028330 6.822356 6.262831 7.067341 34 H 7.066008 6.564308 8.294468 7.870199 8.655784 35 H 6.256890 4.668145 7.194353 5.858258 7.028492 36 H 7.707902 6.349596 8.765011 7.592251 8.719504 37 H 6.543161 5.512440 7.634143 6.767544 7.736761 38 H 6.934132 5.335481 7.797968 6.410985 7.574412 39 H 8.812261 7.056629 9.703352 8.133871 9.406229 40 H 11.149392 10.264004 12.389975 11.596261 12.600460 41 H 11.223370 9.518529 12.161473 10.600360 11.882891 42 H 9.150940 8.588421 10.278333 9.779148 10.570118 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581279 8.231409 10.303975 9.056123 10.066726 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387501 3.251305 0.000000 34 H 10.019290 2.606010 1.778809 0.000000 35 H 8.269340 3.059451 4.267541 4.749930 0.000000 36 H 9.998152 2.496626 4.717015 4.526611 1.776005 37 H 9.044168 2.473664 4.855105 4.877537 1.774104 38 H 8.744747 4.034321 2.601601 3.461029 3.493569 39 H 10.556962 4.320250 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650774 6.436854 41 H 13.029531 5.807206 6.601972 6.115736 5.556073 42 H 11.845486 4.914975 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666862 5.398418 5.927473 44 H 11.051097 6.969050 4.766480 5.190001 7.122777 45 H 4.580784 6.844820 5.863136 7.048861 6.739113 46 H 4.596370 5.574224 4.595026 6.094925 3.779698 47 H 2.676302 8.956377 7.684081 9.112671 8.223833 48 H 2.676193 8.049179 6.786282 8.418493 6.057709 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173001 4.713256 2.411311 0.000000 40 H 4.929335 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357643 4.703171 43 H 6.815522 5.592639 6.667332 8.347182 9.355421 44 H 7.266688 8.339095 3.662641 4.659945 7.155293 45 H 8.033947 6.786147 7.429877 9.305707 11.177199 46 H 5.498491 4.863197 4.476352 6.057114 9.519918 47 H 9.759725 8.564835 8.809384 10.753042 13.285381 48 H 7.824539 7.156745 6.530072 8.121805 11.946781 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806057 4.167960 9.290777 0.000000 45 H 11.653422 9.142841 2.248908 10.002660 0.000000 46 H 8.511188 8.086853 4.799165 7.546972 4.298551 47 H 13.206596 11.058699 4.699853 11.195290 2.451375 48 H 10.553505 10.223826 6.348142 9.081339 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795454488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000275 -0.000003191 -0.000002045 2 9 0.000000289 -0.000002295 -0.000000818 3 9 -0.000000193 0.000001454 -0.000000251 4 8 -0.000000182 0.000001486 0.000000619 5 7 0.000000076 -0.000000983 0.000002911 6 7 0.000000025 -0.000000261 -0.000001215 7 7 -0.000000206 0.000000337 0.000003777 8 7 0.000000007 -0.000001071 0.000005217 9 7 -0.000000239 0.000002405 -0.000000005 10 6 -0.000000015 0.000000026 0.000000107 11 6 0.000000100 -0.000000338 -0.000001653 12 6 0.000000106 -0.000001323 0.000001305 13 6 -0.000000090 0.000000443 -0.000000085 14 6 -0.000000016 0.000001107 -0.000002862 15 6 0.000000412 -0.000001044 -0.000001747 16 6 0.000000147 -0.000000759 -0.000000387 17 6 -0.000000209 0.000001997 0.000000377 18 6 0.000000074 -0.000001166 -0.000001736 19 6 0.000000076 -0.000000449 -0.000000510 20 6 -0.000000289 0.000002372 0.000000248 21 6 0.000000076 -0.000001910 0.000003844 22 6 0.000000432 -0.000002847 -0.000001839 23 6 -0.000000118 0.000001146 -0.000000200 24 6 0.000000081 -0.000000472 -0.000001172 25 6 -0.000000232 0.000000251 0.000005140 26 6 0.000000200 -0.000001387 -0.000001267 27 6 -0.000000087 0.000001229 -0.000000768 28 6 0.000000139 -0.000000622 -0.000001114 29 6 -0.000000139 0.000001944 -0.000000294 30 6 0.000000006 0.000001061 -0.000000608 31 6 -0.000000458 0.000001695 -0.000000111 32 1 0.000000222 -0.000001349 -0.000002135 33 1 0.000000115 -0.000001497 0.000001432 34 1 0.000000260 -0.000002500 0.000000866 35 1 -0.000000168 0.000002074 -0.000002430 36 1 -0.000000091 0.000001591 -0.000002920 37 1 0.000000051 0.000000731 -0.000004110 38 1 -0.000000244 0.000001546 0.000001800 39 1 -0.000000361 0.000002951 0.000000646 40 1 0.000000188 -0.000001418 -0.000000848 41 1 -0.000000441 0.000003600 0.000000508 42 1 0.000000233 -0.000003012 0.000003444 43 1 0.000000576 -0.000003838 -0.000001921 44 1 -0.000000346 0.000001202 0.000006072 45 1 0.000000359 -0.000002707 -0.000001530 46 1 -0.000000193 0.000001930 -0.000000612 47 1 0.000000185 -0.000001398 -0.000001031 48 1 -0.000000395 0.000003256 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000041 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= 4.96D-11 DEPred=-3.14D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.71528735D-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: 0.13116 0.86884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 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0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-1.181462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712724 2.562057 2 9 0 -3.569345 -1.145707 1.730542 3 9 0 -7.009919 -1.112720 -1.440166 4 8 0 -0.873816 0.292684 -1.257335 5 7 0 -2.132553 2.040587 0.733019 6 7 0 1.550752 -1.017045 0.228924 7 7 0 -1.825364 2.744010 -0.379311 8 7 0 -3.487081 3.761024 0.754713 9 7 0 8.663321 0.924560 -1.671488 10 6 0 -1.561681 -0.208907 -0.138297 11 6 0 -0.886405 -1.561307 0.255638 12 6 0 -1.439517 0.801500 1.027109 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805047 -2.512143 -0.941746 15 6 0 0.478816 -1.382254 0.865501 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519363 -0.240507 -1.770140 18 6 0 2.652606 -0.967578 1.054377 19 6 0 -5.304029 -1.136675 0.169139 20 6 0 -4.850819 -0.454926 -2.114217 21 6 0 -3.124122 2.658676 1.393067 22 6 0 2.404561 -1.314505 2.360303 23 6 0 -5.722122 -0.899995 -1.132116 24 6 0 3.949584 -0.565401 0.490621 25 6 0 -2.667973 3.763305 -0.322873 26 6 0 5.112983 -0.515825 1.274674 27 6 0 4.036575 -0.219734 -0.866591 28 6 0 6.325376 -0.133908 0.724831 29 6 0 5.244008 0.163781 -1.428389 30 6 0 6.398411 0.209064 -0.633942 31 6 0 7.646696 0.603402 -1.205780 32 1 0 -1.526327 -2.011769 1.020297 33 1 0 -0.381740 1.026957 1.184764 34 1 0 -1.860918 0.400214 1.948564 35 1 0 -0.152377 -2.098510 -1.711914 36 1 0 -1.796673 -2.676631 -1.370940 37 1 0 -0.403208 -3.478143 -0.625110 38 1 0 -1.073602 1.247766 -1.313415 39 1 0 -2.815781 0.099173 -2.521705 40 1 0 -5.988855 -1.485957 0.932595 41 1 0 -5.210554 -0.283234 -3.122438 42 1 0 -3.537366 2.281090 2.318016 43 1 0 3.087669 -1.359734 3.196368 44 1 0 -2.682479 4.530206 -1.085297 45 1 0 5.078455 -0.778245 2.326750 46 1 0 3.139407 -0.256283 -1.473932 47 1 0 7.217705 -0.099710 1.340628 48 1 0 5.299198 0.428957 -2.478898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074702 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337303 8.722391 3.130955 4.813518 7 N 5.929270 4.756348 6.548236 2.772250 1.351461 8 N 7.155214 5.003501 6.401661 4.786113 2.189777 9 N 9.352502 12.864600 15.806786 9.567015 11.116567 10 C 3.860813 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671451 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919260 14 C 3.916591 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661279 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958101 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642542 11.141733 5.201619 6.621353 25 C 7.071422 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717074 12.437499 6.550306 7.702364 27 C 4.977345 8.090274 11.097362 4.952493 6.762095 28 C 6.077177 9.997034 13.545309 7.479259 8.732986 29 C 6.294781 9.453507 12.320240 6.121571 7.912504 30 C 6.766916 10.333554 13.497423 7.299376 8.831783 31 C 8.191442 11.725227 14.758604 8.526331 10.072644 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269228 3.896045 7.443201 2.597141 2.072888 34 H 3.415775 2.314332 6.347022 3.356147 2.059651 35 H 4.385580 4.943076 6.933362 2.538686 5.199126 36 H 4.784625 3.886551 5.443211 3.111496 5.176061 37 H 3.822164 4.584078 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865801 3.476937 6.140074 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185411 6.699327 44 H 8.004505 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676113 12.666110 7.030084 7.904709 46 H 4.910273 7.487795 10.185453 4.056382 6.159529 47 H 6.775012 10.844657 14.532182 8.507414 9.611315 48 H 7.118726 9.942334 12.448699 6.294195 8.254979 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963201 2.254247 0.000000 9 N 7.613806 10.723462 12.710793 0.000000 10 C 3.236537 2.974447 4.501665 10.401254 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589696 2.429041 3.609086 10.457768 1.547261 13 C 4.676622 3.424647 4.417046 11.843390 1.535092 14 C 3.025818 5.383727 7.030214 10.099181 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317971 4.703921 12.941579 2.577641 17 C 5.505027 3.702888 4.731615 12.238664 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445028 19 C 6.856085 5.240384 5.256582 14.238099 3.867873 20 C 6.840059 4.732491 5.278710 13.591578 3.844895 21 C 6.059753 2.198949 1.324540 12.302133 3.606845 22 C 2.315221 6.470649 7.940426 7.774370 4.816266 23 C 7.400056 5.387969 5.502784 14.510717 4.332961 24 C 2.454967 6.712601 8.607653 5.395741 5.558477 25 C 6.399521 1.323683 1.353564 11.759058 4.127519 26 C 3.746239 7.842375 9.618882 4.833165 6.829481 27 C 2.831108 6.586619 8.664898 4.833638 5.645440 28 C 4.880870 8.714133 10.557259 3.511223 7.934499 29 C 4.216773 7.598300 9.692162 3.511351 6.936903 30 C 5.074217 8.609371 10.595647 2.591960 7.986452 31 C 6.468753 9.746035 11.737764 1.163423 9.305567 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970876 2.734713 4.159713 9.485874 2.161044 34 H 4.074957 3.303581 3.919787 11.141783 2.194438 35 H 2.799476 5.293837 7.179041 9.319717 2.834256 36 H 4.064362 5.510671 6.987080 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133146 3.502421 38 H 3.794129 1.917405 4.051975 9.748864 1.934172 39 H 5.280011 3.544847 4.959306 11.540101 2.710778 40 H 7.586877 6.078517 5.815610 15.075746 4.730490 41 H 7.581910 5.305512 5.861628 14.001730 4.714329 42 H 6.413341 3.228129 2.153288 12.907869 4.017075 43 H 3.359356 7.332400 8.683961 7.746091 5.836167 44 H 7.100663 2.103225 2.150503 11.919374 4.961067 45 H 4.111276 8.209249 9.820625 5.633535 7.105773 46 H 2.449960 5.903296 8.063248 5.652172 4.887370 47 H 5.847371 9.634420 11.394780 3.494535 8.903750 48 H 4.845005 7.779918 9.937687 3.494976 7.277152 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458235 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129178 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585575 7.055354 5.333666 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688190 8.337504 6.627283 4.732190 27 C 5.224456 5.883587 7.089631 5.357433 4.124226 28 C 7.366640 7.826872 9.445990 7.699118 5.980001 29 C 6.587399 7.148822 8.359955 6.632379 5.509919 30 C 7.549444 8.033877 9.461542 7.706460 6.310485 31 C 8.923874 9.358649 10.762272 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751624 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944148 6.408330 5.626688 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831444 8.593225 6.950185 4.863821 46 H 4.571833 5.323594 6.260967 4.575024 3.717459 47 H 8.306026 8.709648 10.421901 8.682950 6.876285 48 H 7.049860 7.605337 8.620282 6.948001 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828984 4.544743 4.997704 22 C 6.662969 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810362 1.470278 9.276802 9.178480 25 C 4.912885 4.341654 7.251664 5.585757 5.076141 26 C 9.126868 9.157733 2.511187 10.493893 10.524526 27 C 8.144113 7.609798 2.482893 9.442478 8.977620 28 C 10.326907 10.156531 3.780587 11.685777 11.535623 29 C 9.465712 8.779345 3.762906 10.747295 10.136996 30 C 10.484849 9.992762 4.273870 11.806907 11.365618 31 C 11.831719 11.212116 5.702387 13.139237 12.575103 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633515 5.471903 5.749081 34 H 2.893320 4.121860 4.800242 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346535 3.010269 5.347814 4.128541 3.849187 37 H 4.527170 4.637219 4.296698 5.489203 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803311 7.103970 4.406800 5.371744 43 H 7.581782 8.340967 2.220628 8.923814 9.593778 44 H 5.799101 4.891737 7.954053 6.368648 5.532804 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395874 6.665373 2.671191 8.646755 8.018300 47 H 11.250413 11.179505 4.655670 12.619093 12.558321 48 H 9.814873 8.872290 4.630204 11.040458 10.194954 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078415 8.855043 0.000000 24 C 7.826008 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632857 7.949309 0.000000 26 C 8.828440 3.025232 11.105842 1.403814 9.022548 27 C 8.041572 3.778205 9.785981 1.403238 7.817364 28 C 9.876137 4.409237 12.213818 2.425990 9.857295 29 C 9.176639 4.960038 11.021588 2.426899 8.762315 30 C 10.039322 5.218966 12.181359 2.803782 9.743136 31 C 11.268925 6.623843 13.453287 4.232318 10.823904 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666670 3.871360 34 H 2.646680 4.615636 5.107841 6.067943 4.137770 35 H 6.411161 4.871913 5.726662 4.901803 6.528287 36 H 6.153646 5.781689 4.315393 6.398607 6.582582 37 H 7.009776 4.634391 5.932516 5.354971 7.593357 38 H 3.677002 5.670895 5.123914 5.636889 3.138651 39 H 4.687384 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515701 2.162760 9.990762 6.337130 41 H 5.779085 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945257 5.176473 8.215614 3.150730 43 H 7.614844 1.080596 9.826472 2.948716 8.471008 44 H 3.136871 8.480022 6.223239 8.510757 1.081498 45 H 8.942397 2.727345 11.341563 2.165877 9.362335 46 H 7.479870 4.044897 8.891451 2.147419 7.155954 47 H 10.703496 5.067724 13.198259 3.408812 10.743219 48 H 9.534992 5.902241 11.182550 3.410022 8.901805 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707910 5.028300 6.822357 6.262802 7.067326 34 H 7.066013 6.564286 8.294469 7.870176 8.655772 35 H 6.256885 4.668157 7.194350 5.858269 7.028495 36 H 7.707898 6.349605 8.765009 7.592261 8.719507 37 H 6.543154 5.512460 7.634140 6.767563 7.736769 38 H 6.934139 5.335458 7.797970 6.410962 7.574402 39 H 8.812265 7.056620 9.703354 8.133862 9.406225 40 H 11.149393 10.263997 12.389975 11.596253 12.600456 41 H 11.223373 9.518522 12.161474 10.600353 11.882888 42 H 9.150947 8.588389 10.278333 9.779114 10.570100 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581289 8.231369 10.303978 9.056079 10.066705 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387484 3.251305 0.000000 34 H 10.019276 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267540 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526611 1.776005 37 H 9.044177 2.473664 4.855104 4.877537 1.774104 38 H 8.744735 4.034321 2.601602 3.461029 3.493568 39 H 10.556957 4.320249 4.530260 4.581015 3.546730 40 H 13.959453 4.494255 6.149639 4.650774 6.436856 41 H 13.029527 5.807204 6.601972 6.115736 5.556074 42 H 11.845464 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666866 5.398420 5.927471 44 H 11.051071 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863158 7.048878 6.739103 46 H 4.596370 5.574225 4.594981 6.094892 3.779719 47 H 2.676302 8.956377 7.684090 9.112678 8.223827 48 H 2.676193 8.049180 6.786242 8.418462 6.057725 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411311 0.000000 40 H 4.929337 6.131452 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420078 7.187051 4.508346 5.357644 4.703173 43 H 6.815520 5.592635 6.667336 8.347184 9.355420 44 H 7.266687 8.339095 3.662640 4.659945 7.155294 45 H 8.033939 6.786130 7.429894 9.305716 11.177203 46 H 5.498507 4.863229 4.476312 6.057098 9.519907 47 H 9.759720 8.564826 8.809393 10.753047 13.285383 48 H 7.824553 7.156773 6.530037 8.121790 11.946770 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610400 0.000000 44 H 5.806058 4.167960 9.290783 0.000000 45 H 11.653429 9.142865 2.248909 10.002690 0.000000 46 H 8.511178 8.086806 4.799164 7.546911 4.298550 47 H 13.206599 11.058710 4.699854 11.195306 2.451375 48 H 10.553495 10.223778 6.348142 9.081274 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798189541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000500 -0.000003110 -0.000002164 2 9 0.000000303 -0.000002306 -0.000000766 3 9 -0.000000151 0.000001459 -0.000000245 4 8 -0.000000181 0.000001470 0.000000599 5 7 -0.000000005 -0.000000979 0.000002988 6 7 0.000000093 -0.000000206 -0.000001526 7 7 -0.000000137 0.000000371 0.000003710 8 7 -0.000000001 -0.000001160 0.000005280 9 7 -0.000000289 0.000002379 0.000000019 10 6 -0.000000005 0.000000052 0.000000101 11 6 0.000000088 -0.000000346 -0.000001733 12 6 0.000000111 -0.000001351 0.000001301 13 6 -0.000000048 0.000000444 -0.000000043 14 6 -0.000000027 0.000001089 -0.000002865 15 6 0.000000087 -0.000001150 -0.000001494 16 6 0.000000068 -0.000000766 -0.000000435 17 6 -0.000000244 0.000002009 0.000000326 18 6 0.000000255 -0.000001232 -0.000001238 19 6 0.000000074 -0.000000447 -0.000000541 20 6 -0.000000307 0.000002366 0.000000268 21 6 0.000000045 -0.000001871 0.000003846 22 6 0.000000319 -0.000002859 -0.000001866 23 6 -0.000000121 0.000001135 -0.000000174 24 6 0.000000107 -0.000000462 -0.000001157 25 6 -0.000000225 0.000000275 0.000005118 26 6 0.000000239 -0.000001372 -0.000001243 27 6 -0.000000110 0.000001222 -0.000000804 28 6 0.000000081 -0.000000646 -0.000000997 29 6 -0.000000174 0.000001936 -0.000000396 30 6 -0.000000058 0.000001025 -0.000000538 31 6 -0.000000236 0.000001773 -0.000000225 32 1 0.000000234 -0.000001346 -0.000002129 33 1 0.000000136 -0.000001495 0.000001433 34 1 0.000000258 -0.000002502 0.000000871 35 1 -0.000000159 0.000002083 -0.000002443 36 1 -0.000000087 0.000001594 -0.000002916 37 1 0.000000053 0.000000731 -0.000004106 38 1 -0.000000251 0.000001566 0.000001806 39 1 -0.000000354 0.000002964 0.000000646 40 1 0.000000201 -0.000001421 -0.000000855 41 1 -0.000000436 0.000003605 0.000000511 42 1 0.000000249 -0.000003007 0.000003405 43 1 0.000000504 -0.000003825 -0.000002032 44 1 -0.000000341 0.000001205 0.000006070 45 1 0.000000352 -0.000002671 -0.000001564 46 1 -0.000000217 0.000001910 -0.000000650 47 1 0.000000188 -0.000001372 -0.000001037 48 1 -0.000000383 0.000003237 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 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 0.000000019 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= 6.82D-12 DEPred=-1.18D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.89605811D-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: 0.68605 0.31395 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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-3.14147 D115 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 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=-1.375799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712731 2.562054 2 9 0 -3.569344 -1.145707 1.730542 3 9 0 -7.009921 -1.112716 -1.440163 4 8 0 -0.873816 0.292683 -1.257336 5 7 0 -2.132550 2.040586 0.733019 6 7 0 1.550751 -1.017047 0.228922 7 7 0 -1.825363 2.744009 -0.379312 8 7 0 -3.487076 3.761025 0.754716 9 7 0 8.663320 0.924565 -1.671485 10 6 0 -1.561680 -0.208908 -0.138298 11 6 0 -0.886405 -1.561309 0.255636 12 6 0 -1.439515 0.801499 1.027108 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512144 -0.941749 15 6 0 0.478816 -1.382257 0.865499 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519364 -0.240507 -1.770140 18 6 0 2.652606 -0.967580 1.054376 19 6 0 -5.304029 -1.136673 0.169141 20 6 0 -4.850821 -0.454924 -2.114216 21 6 0 -3.124117 2.658676 1.393069 22 6 0 2.404560 -1.314511 2.360301 23 6 0 -5.722123 -0.899992 -1.132114 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667970 3.763304 -0.322872 26 6 0 5.112979 -0.515815 1.274677 27 6 0 4.036576 -0.219742 -0.866593 28 6 0 6.325373 -0.133897 0.724835 29 6 0 5.244009 0.163774 -1.428390 30 6 0 6.398410 0.209067 -0.633940 31 6 0 7.646695 0.603406 -1.205777 32 1 0 -1.526328 -2.011771 1.020295 33 1 0 -0.381738 1.026954 1.184762 34 1 0 -1.860915 0.400213 1.948563 35 1 0 -0.152378 -2.098511 -1.711916 36 1 0 -1.796674 -2.676630 -1.370944 37 1 0 -0.403210 -3.478145 -0.625114 38 1 0 -1.073602 1.247765 -1.313417 39 1 0 -2.815783 0.099173 -2.521705 40 1 0 -5.988855 -1.485954 0.932598 41 1 0 -5.210556 -0.283231 -3.122437 42 1 0 -3.537360 2.281091 2.318019 43 1 0 3.087668 -1.359741 3.196365 44 1 0 -2.682477 4.530205 -1.085296 45 1 0 5.078450 -0.778229 2.326754 46 1 0 3.139410 -0.256298 -1.473936 47 1 0 7.217700 -0.099692 1.340634 48 1 0 5.299201 0.428944 -2.478900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074703 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813516 7 N 5.929272 4.756347 6.548234 2.772250 1.351461 8 N 7.155215 5.003501 6.401662 4.786113 2.189776 9 N 9.352502 12.864598 15.806787 9.567014 11.116562 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958101 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139856 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201619 6.621349 25 C 7.071424 5.396978 6.623930 4.017142 2.090296 26 C 4.702048 8.717070 12.437498 6.550303 7.702355 27 C 4.977345 8.090274 11.097364 4.952495 6.762097 28 C 6.077176 9.997031 13.545308 7.479257 8.732977 29 C 6.294781 9.453506 12.320242 6.121573 7.912505 30 C 6.766916 10.333552 13.497424 7.299375 8.831778 31 C 8.191442 11.725225 14.758605 8.526331 10.072638 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269230 3.896045 7.443201 2.597141 2.072888 34 H 3.415775 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443213 3.111494 5.176061 37 H 3.822163 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865801 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185412 6.699327 44 H 8.004507 6.397770 7.120060 4.610580 3.131596 45 H 4.432606 8.676108 12.666107 7.030080 7.904696 46 H 4.910273 7.487797 10.185456 4.056387 6.159536 47 H 6.775011 10.844653 14.532180 8.507411 9.611303 48 H 7.118726 9.942335 12.448702 6.294198 8.254982 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723458 12.710786 0.000000 10 C 3.236537 2.974447 4.501665 10.401253 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457764 1.547261 13 C 4.676621 3.424646 4.417046 11.843389 1.535092 14 C 3.025819 5.383727 7.030214 10.099182 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317970 4.703921 12.941578 2.577641 17 C 5.505027 3.702887 4.731616 12.238665 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240382 5.256582 14.238098 3.867873 20 C 6.840059 4.732490 5.278711 13.591579 3.844895 21 C 6.059750 2.198949 1.324540 12.302126 3.606845 22 C 2.315221 6.470649 7.940424 7.774370 4.816266 23 C 7.400056 5.387968 5.502785 14.510717 4.332961 24 C 2.454967 6.712598 8.607648 5.395741 5.558476 25 C 6.399519 1.323683 1.353564 11.759053 4.127519 26 C 3.746239 7.842367 9.618871 4.833165 6.829478 27 C 2.831108 6.586622 8.664900 4.833637 5.645441 28 C 4.880870 8.714125 10.557247 3.511223 7.934496 29 C 4.216773 7.598302 9.692163 3.511351 6.936904 30 C 5.074218 8.609367 10.595641 2.591959 7.986451 31 C 6.468753 9.746031 11.737758 1.163423 9.305565 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970872 2.734713 4.159713 9.485868 2.161044 34 H 4.074954 3.303581 3.919787 11.141778 2.194438 35 H 2.799476 5.293837 7.179042 9.319719 2.834256 36 H 4.064363 5.510670 6.987080 11.066635 2.768446 37 H 3.256431 6.387341 7.988725 10.133149 3.502421 38 H 3.794128 1.917405 4.051975 9.748863 1.934172 39 H 5.280011 3.544847 4.959308 11.540102 2.710778 40 H 7.586876 6.078516 5.815610 15.075745 4.730490 41 H 7.581911 5.305511 5.861629 14.001731 4.714329 42 H 6.413338 3.228129 2.153288 12.907861 4.017076 43 H 3.359356 7.332401 8.683960 7.746090 5.836167 44 H 7.100661 2.103225 2.150503 11.919370 4.961067 45 H 4.111276 8.209238 9.820609 5.633535 7.105768 46 H 2.449960 5.903305 8.063256 5.652172 4.887374 47 H 5.847371 9.634409 11.394765 3.494535 8.903746 48 H 4.845005 7.779924 9.937691 3.494976 7.277154 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055353 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688182 8.337502 6.627286 4.732190 27 C 5.224456 5.883588 7.089633 5.357432 4.124226 28 C 7.366640 7.826865 9.445987 7.699121 5.980001 29 C 6.587400 7.148822 8.359956 6.632379 5.509919 30 C 7.549444 8.033873 9.461542 7.706461 6.310486 31 C 8.923874 9.358644 10.762272 9.011566 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626686 43 H 4.947907 5.465530 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831433 8.593221 6.950189 4.863821 46 H 4.571833 5.323599 6.260971 4.575020 3.717459 47 H 8.306026 8.709639 10.421898 8.682954 6.876285 48 H 7.049860 7.605339 8.620284 6.947999 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997706 22 C 6.662967 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178480 25 C 4.912884 4.341654 7.251662 5.585755 5.076141 26 C 9.126865 9.157732 2.511187 10.493890 10.524525 27 C 8.144114 7.609800 2.482893 9.442479 8.977622 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465712 8.779347 3.762906 10.747296 10.136998 30 C 10.484848 9.992762 4.273870 11.806906 11.365619 31 C 11.831718 11.212117 5.702387 13.139236 12.575104 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893321 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803314 7.103965 4.406802 5.371747 43 H 7.581781 8.340967 2.220628 8.923813 9.593778 44 H 5.799100 4.891736 7.954052 6.368646 5.532803 45 H 9.238809 9.539187 2.745819 10.610355 10.881965 46 H 7.395877 6.665377 2.671192 8.646758 8.018304 47 H 11.250409 11.179503 4.655670 12.619090 12.558319 48 H 9.814875 8.872294 4.630204 11.040461 10.194958 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826003 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949306 0.000000 26 C 8.828429 3.025232 11.105840 1.403814 9.022538 27 C 8.041572 3.778206 9.785983 1.403238 7.817367 28 C 9.876125 4.409237 12.213817 2.425990 9.857286 29 C 9.176639 4.960038 11.021589 2.426899 8.762317 30 C 10.039316 5.218966 12.181359 2.803782 9.743132 31 C 11.268919 6.623843 13.453287 4.232318 10.823899 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824631 6.131946 4.666665 3.871360 34 H 2.646680 4.615634 5.107841 6.067939 4.137770 35 H 6.411161 4.871913 5.726664 4.901803 6.528286 36 H 6.153647 5.781689 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636889 3.138651 39 H 4.687386 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990761 6.337128 41 H 5.779086 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945254 5.176476 8.215608 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471009 44 H 3.136871 8.480023 6.223238 8.510754 1.081498 45 H 8.942381 2.727345 11.341560 2.165877 9.362321 46 H 7.479877 4.044897 8.891454 2.147419 7.155964 47 H 10.703482 5.067724 13.198257 3.408812 10.743205 48 H 9.534995 5.902241 11.182553 3.410022 8.901811 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707901 5.028300 6.822348 6.262800 7.067320 34 H 7.066005 6.564286 8.294461 7.870175 8.655767 35 H 6.256888 4.668156 7.194353 5.858268 7.028497 36 H 7.707901 6.349605 8.765011 7.592260 8.719509 37 H 6.543160 5.512459 7.634145 6.767563 7.736772 38 H 6.934135 5.335462 7.797967 6.410964 7.574401 39 H 8.812264 7.056622 9.703353 8.133864 9.406225 40 H 11.149390 10.263998 12.389973 11.596254 12.600455 41 H 11.223372 9.518525 12.161474 10.600356 11.882890 42 H 9.150935 8.588389 10.278321 9.779113 10.570093 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581280 8.231373 10.303969 9.056082 10.066701 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387479 3.251306 0.000000 34 H 10.019271 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044180 2.473664 4.855103 4.877538 1.774104 38 H 8.744734 4.034321 2.601602 3.461029 3.493568 39 H 10.556958 4.320248 4.530260 4.581015 3.546730 40 H 13.959452 4.494254 6.149639 4.650774 6.436858 41 H 13.029529 5.807204 6.601972 6.115737 5.556075 42 H 11.845457 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666866 5.398418 5.927471 44 H 11.051066 6.969050 4.766480 5.190001 7.122775 45 H 4.580783 6.844819 5.863146 7.048867 6.739107 46 H 4.596370 5.574225 4.594986 6.094896 3.779715 47 H 2.676302 8.956377 7.684079 9.112668 8.223830 48 H 2.676193 8.049180 6.786244 8.418463 6.057723 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420080 7.187052 4.508347 5.357646 4.703174 43 H 6.815520 5.592635 6.667338 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659945 7.155292 45 H 8.033943 6.786138 7.429888 9.305713 11.177199 46 H 5.498504 4.863224 4.476320 6.057103 9.519910 47 H 9.759724 8.564834 8.809388 10.753045 13.285380 48 H 7.824552 7.156770 6.530042 8.121794 11.946772 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806057 4.167960 9.290784 0.000000 45 H 11.653427 9.142849 2.248909 10.002677 0.000000 46 H 8.511182 8.086811 4.799164 7.546922 4.298550 47 H 13.206598 11.058694 4.699854 11.195293 2.451375 48 H 10.553499 10.223781 6.348142 9.081281 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799178920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2681 1948. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000732 -0.000003029 -0.000002300 2 9 0.000000306 -0.000002309 -0.000000747 3 9 -0.000000124 0.000001462 -0.000000246 4 8 -0.000000192 0.000001475 0.000000578 5 7 -0.000000064 -0.000001040 0.000003037 6 7 0.000000106 -0.000000154 -0.000001818 7 7 -0.000000091 0.000000411 0.000003644 8 7 -0.000000028 -0.000001219 0.000005289 9 7 -0.000000258 0.000002395 0.000000005 10 6 0.000000002 0.000000099 0.000000063 11 6 0.000000110 -0.000000380 -0.000001782 12 6 0.000000118 -0.000001385 0.000001297 13 6 -0.000000010 0.000000440 0.000000039 14 6 -0.000000051 0.000001079 -0.000002861 15 6 -0.000000250 -0.000001224 -0.000001253 16 6 0.000000029 -0.000000765 -0.000000451 17 6 -0.000000287 0.000002018 0.000000260 18 6 0.000000448 -0.000001318 -0.000000769 19 6 0.000000064 -0.000000445 -0.000000564 20 6 -0.000000304 0.000002367 0.000000276 21 6 0.000000034 -0.000001773 0.000003824 22 6 0.000000196 -0.000002869 -0.000001851 23 6 -0.000000116 0.000001124 -0.000000148 24 6 0.000000115 -0.000000457 -0.000001159 25 6 -0.000000224 0.000000302 0.000005145 26 6 0.000000366 -0.000001376 -0.000001193 27 6 -0.000000094 0.000001263 -0.000000885 28 6 0.000000082 -0.000000640 -0.000001109 29 6 -0.000000017 0.000001993 -0.000000391 30 6 -0.000000024 0.000001031 -0.000000533 31 6 -0.000000407 0.000001707 -0.000000151 32 1 0.000000236 -0.000001343 -0.000002135 33 1 0.000000158 -0.000001494 0.000001437 34 1 0.000000254 -0.000002508 0.000000886 35 1 -0.000000149 0.000002086 -0.000002460 36 1 -0.000000084 0.000001590 -0.000002918 37 1 0.000000057 0.000000726 -0.000004101 38 1 -0.000000248 0.000001569 0.000001819 39 1 -0.000000357 0.000002969 0.000000641 40 1 0.000000206 -0.000001419 -0.000000859 41 1 -0.000000428 0.000003604 0.000000517 42 1 0.000000259 -0.000003023 0.000003390 43 1 0.000000443 -0.000003815 -0.000002131 44 1 -0.000000336 0.000001192 0.000006078 45 1 0.000000344 -0.000002693 -0.000001594 46 1 -0.000000268 0.000001927 -0.000000677 47 1 0.000000156 -0.000001399 -0.000001047 48 1 -0.000000410 0.000003245 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000058 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= -4.55D-12 DEPred=-1.38D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.87730292D-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: 0.37796 0.62204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 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0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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0.00000 0.00000 -3.07514 D43 1.12341 0.00000 -0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 -0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 -0.00000 0.00000 0.00000 -3.05318 D47 1.12997 -0.00000 -0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 0.00000 -0.00000 0.00000 -0.00000 0.04685 D50 1.12328 0.00000 -0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 0.00000 -0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 -0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 -0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 -0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 -0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 -0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 -0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 -0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 -0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 0.00000 -0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12378 0.00000 0.00001 0.00000 0.00001 -3.12378 D90 0.01809 0.00000 0.00001 0.00000 0.00001 0.01810 D91 0.01641 0.00000 0.00001 0.00000 0.00001 0.01642 D92 -3.12490 0.00000 0.00001 0.00000 0.00001 -3.12489 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-2.762810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712720 2.562058 2 9 0 -3.569345 -1.145709 1.730541 3 9 0 -7.009918 -1.112722 -1.440168 4 8 0 -0.873816 0.292687 -1.257333 5 7 0 -2.132555 2.040587 0.733021 6 7 0 1.550753 -1.017044 0.228924 7 7 0 -1.825367 2.744012 -0.379308 8 7 0 -3.487087 3.761022 0.754716 9 7 0 8.663324 0.924551 -1.671491 10 6 0 -1.561681 -0.208905 -0.138296 11 6 0 -0.886404 -1.561306 0.255638 12 6 0 -1.439518 0.801501 1.027111 13 6 0 -3.038333 -0.457156 -0.476493 14 6 0 -0.805046 -2.512140 -0.941748 15 6 0 0.478817 -1.382252 0.865501 16 6 0 -3.969024 -0.908905 0.460814 17 6 0 -3.519362 -0.240506 -1.770141 18 6 0 2.652607 -0.967576 1.054378 19 6 0 -5.304028 -1.136677 0.169137 20 6 0 -4.850819 -0.454925 -2.114218 21 6 0 -3.124126 2.658674 1.393069 22 6 0 2.404560 -1.314502 2.360303 23 6 0 -5.722121 -0.899996 -1.132118 24 6 0 3.949585 -0.565401 0.490621 25 6 0 -2.667977 3.763305 -0.322869 26 6 0 5.112983 -0.515821 1.274675 27 6 0 4.036577 -0.219739 -0.866593 28 6 0 6.325377 -0.133907 0.724831 29 6 0 5.244010 0.163773 -1.428392 30 6 0 6.398413 0.209060 -0.633944 31 6 0 7.646698 0.603395 -1.205782 32 1 0 -1.526326 -2.011769 1.020296 33 1 0 -0.381742 1.026959 1.184766 34 1 0 -1.860919 0.400213 1.948565 35 1 0 -0.152376 -2.098506 -1.711914 36 1 0 -1.796671 -2.676628 -1.370942 37 1 0 -0.403206 -3.478140 -0.625112 38 1 0 -1.073603 1.247769 -1.313413 39 1 0 -2.815781 0.099176 -2.521705 40 1 0 -5.988854 -1.485960 0.932593 41 1 0 -5.210553 -0.283232 -3.122439 42 1 0 -3.537371 2.281086 2.318017 43 1 0 3.087668 -1.359729 3.196368 44 1 0 -2.682484 4.530207 -1.085292 45 1 0 5.078455 -0.778237 2.326752 46 1 0 3.139409 -0.256291 -1.473934 47 1 0 7.217705 -0.099706 1.340628 48 1 0 5.299201 0.428945 -2.478901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074699 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337303 8.722391 3.130956 4.813521 7 N 5.929268 4.756348 6.548236 2.772250 1.351461 8 N 7.155211 5.003500 6.401659 4.786113 2.189776 9 N 9.352502 12.864602 15.806787 9.567017 11.116574 10 C 3.860812 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671448 2.970286 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400901 5.661280 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958098 3.845184 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139854 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141733 5.201620 6.621356 25 C 7.071420 5.396979 6.623930 4.017142 2.090296 26 C 4.702049 8.717075 12.437500 6.550306 7.702366 27 C 4.977345 8.090276 11.097363 4.952496 6.762103 28 C 6.077177 9.997035 13.545309 7.479260 8.732989 29 C 6.294781 9.453509 12.320241 6.121574 7.912513 30 C 6.766916 10.333556 13.497424 7.299378 8.831789 31 C 8.191442 11.725229 14.758604 8.526333 10.072650 32 H 2.767059 2.329900 6.077167 3.305130 4.107509 33 H 3.269226 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314332 6.347022 3.356147 2.059651 35 H 4.385581 4.943076 6.933362 2.538686 5.199126 36 H 4.784626 3.886551 5.443210 3.111496 5.176061 37 H 3.822166 4.584078 7.064572 3.852314 5.940668 38 H 5.207313 4.606856 6.389666 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865799 3.476935 6.140072 4.881740 2.131562 43 H 2.446002 6.819845 11.113944 6.185410 6.699326 44 H 8.004502 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676113 12.666109 7.030083 7.904708 46 H 4.910273 7.487797 10.185454 4.056386 6.159538 47 H 6.775012 10.844658 14.532182 8.507414 9.611317 48 H 7.118726 9.942336 12.448700 6.294198 8.254989 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613806 10.723470 12.710803 0.000000 10 C 3.236538 2.974447 4.501664 10.401256 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589698 2.429041 3.609086 10.457773 1.547261 13 C 4.676622 3.424647 4.417044 11.843391 1.535092 14 C 3.025817 5.383728 7.030213 10.099178 2.554001 15 C 1.299098 4.887215 6.495686 8.873772 2.558903 16 C 5.525704 4.317971 4.703919 12.941580 2.577641 17 C 5.505028 3.702888 4.731614 12.238665 2.548810 18 C 1.377645 5.990292 7.755338 6.865801 4.445028 19 C 6.856085 5.240384 5.256580 14.238100 3.867873 20 C 6.840059 4.732491 5.278708 13.591578 3.844895 21 C 6.059755 2.198949 1.324540 12.302141 3.606844 22 C 2.315221 6.470648 7.940425 7.774371 4.816266 23 C 7.400056 5.387969 5.502782 14.510718 4.332961 24 C 2.454967 6.712605 8.607657 5.395741 5.558478 25 C 6.399523 1.323683 1.353564 11.759068 4.127519 26 C 3.746239 7.842377 9.618885 4.833165 6.829482 27 C 2.831108 6.586627 8.664907 4.833637 5.645443 28 C 4.880870 8.714136 10.557263 3.511223 7.934500 29 C 4.216773 7.598309 9.692173 3.511351 6.936906 30 C 5.074217 8.609377 10.595655 2.591959 7.986454 31 C 6.468752 9.746042 11.737774 1.163423 9.305569 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970878 2.734713 4.159713 9.485879 2.161044 34 H 4.074959 3.303581 3.919787 11.141787 2.194438 35 H 2.799474 5.293838 7.179041 9.319714 2.834256 36 H 4.064362 5.510672 6.987079 11.066631 2.768446 37 H 3.256428 6.387342 7.988724 10.133141 3.502421 38 H 3.794130 1.917406 4.051975 9.748868 1.934172 39 H 5.280011 3.544847 4.959305 11.540102 2.710778 40 H 7.586877 6.078517 5.815608 15.075747 4.730490 41 H 7.581910 5.305512 5.861627 14.001730 4.714329 42 H 6.413344 3.228129 2.153288 12.907878 4.017074 43 H 3.359356 7.332399 8.683960 7.746091 5.836166 44 H 7.100666 2.103225 2.150503 11.919385 4.961067 45 H 4.111276 8.209248 9.820624 5.633535 7.105772 46 H 2.449959 5.903307 8.063259 5.652172 4.887374 47 H 5.847371 9.634421 11.394783 3.494535 8.903750 48 H 4.845004 7.779930 9.937700 3.494976 7.277155 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910130 2.533954 3.634696 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074185 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585577 7.055354 5.333665 3.585250 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688191 8.337505 6.627283 4.732190 27 C 5.224456 5.883593 7.089633 5.357430 4.124226 28 C 7.366640 7.826874 9.445990 7.699117 5.980002 29 C 6.587399 7.148828 8.359957 6.632376 5.509919 30 C 7.549444 8.033882 9.461544 7.706457 6.310486 31 C 8.923873 9.358653 10.762274 9.011562 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626687 43 H 4.947907 5.465530 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831443 8.593225 6.950186 4.863821 46 H 4.571833 5.323601 6.260970 4.575019 3.717459 47 H 8.306026 8.709649 10.421901 8.682949 6.876285 48 H 7.049859 7.605344 8.620284 6.947996 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828986 4.544741 4.997703 22 C 6.662969 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341654 7.251666 5.585755 5.076140 26 C 9.126869 9.157733 2.511187 10.493893 10.524526 27 C 8.144115 7.609799 2.482893 9.442479 8.977621 28 C 10.326907 10.156531 3.780588 11.685778 11.535623 29 C 9.465714 8.779347 3.762906 10.747296 10.136997 30 C 10.484850 9.992763 4.273870 11.806908 11.365619 31 C 11.831720 11.212117 5.702387 13.139238 12.575104 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633516 5.471903 5.749081 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568033 4.993853 36 H 3.346534 3.010269 5.347814 4.128540 3.849187 37 H 4.527170 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899190 4.939517 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716393 4.803310 7.103972 4.406798 5.371743 43 H 7.581782 8.340967 2.220627 8.923814 9.593778 44 H 5.799101 4.891736 7.954056 6.368647 5.532803 45 H 9.238813 9.539189 2.745819 10.610359 10.881967 46 H 7.395876 6.665375 2.671192 8.646757 8.018302 47 H 11.250413 11.179505 4.655670 12.619093 12.558321 48 H 9.814875 8.872292 4.630204 11.040460 10.194956 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078414 8.855043 0.000000 24 C 7.826012 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632856 7.949314 0.000000 26 C 8.828443 3.025232 11.105842 1.403814 9.022550 27 C 8.041579 3.778206 9.785982 1.403238 7.817373 28 C 9.876140 4.409237 12.213818 2.425990 9.857299 29 C 9.176648 4.960038 11.021589 2.426899 8.762326 30 C 10.039329 5.218966 12.181360 2.803782 9.743144 31 C 11.268933 6.623843 13.453288 4.232318 10.823913 32 H 4.950248 4.211136 4.844959 5.688421 6.038124 33 H 3.197899 3.824631 6.131946 4.666673 3.871360 34 H 2.646680 4.615635 5.107841 6.067946 4.137770 35 H 6.411161 4.871914 5.726662 4.901801 6.528287 36 H 6.153645 5.781689 4.315393 6.398606 6.582581 37 H 7.009776 4.634392 5.932516 5.354969 7.593357 38 H 3.677002 5.670894 5.123913 5.636891 3.138651 39 H 4.687384 7.285907 3.372849 7.435452 4.275813 40 H 5.059318 8.515701 2.162760 9.990763 6.337129 41 H 5.779084 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945256 5.176471 8.215617 3.150730 43 H 7.614843 1.080596 9.826472 2.948716 8.471007 44 H 3.136871 8.480022 6.223238 8.510761 1.081498 45 H 8.942396 2.727346 11.341563 2.165877 9.362334 46 H 7.479880 4.044897 8.891452 2.147419 7.155966 47 H 10.703499 5.067724 13.198259 3.408811 10.743221 48 H 9.535003 5.902241 11.182552 3.410022 8.901818 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707911 5.028307 6.822359 6.262808 7.067330 34 H 7.066014 6.564290 8.294471 7.870181 8.655775 35 H 6.256885 4.668153 7.194349 5.858265 7.028493 36 H 7.707898 6.349603 8.765008 7.592258 8.719505 37 H 6.543154 5.512455 7.634138 6.767558 7.736765 38 H 6.934140 5.335463 7.797972 6.410967 7.574405 39 H 8.812265 7.056621 9.703354 8.133863 9.406225 40 H 11.149394 10.263998 12.389976 11.596254 12.600457 41 H 11.223373 9.518523 12.161474 10.600354 11.882889 42 H 9.150949 8.588396 10.278337 9.779123 10.570107 43 H 2.916674 4.325235 4.253692 5.325343 5.300322 44 H 9.581291 8.231379 10.303982 9.056090 10.066713 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387489 3.251305 0.000000 34 H 10.019280 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717015 4.526611 1.776005 37 H 9.044173 2.473664 4.855104 4.877537 1.774104 38 H 8.744739 4.034321 2.601601 3.461029 3.493569 39 H 10.556958 4.320249 4.530260 4.581015 3.546729 40 H 13.959454 4.494255 6.149639 4.650774 6.436856 41 H 13.029528 5.807204 6.601972 6.115737 5.556074 42 H 11.845472 4.914975 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666865 5.398419 5.927472 44 H 11.051080 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844820 5.863157 7.048877 6.739104 46 H 4.596370 5.574224 4.594989 6.094898 3.779714 47 H 2.676302 8.956377 7.684092 9.112679 8.223826 48 H 2.676193 8.049179 6.786250 8.418468 6.057720 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411311 0.000000 40 H 4.929337 6.131452 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420077 7.187050 4.508346 5.357643 4.703171 43 H 6.815521 5.592636 6.667335 8.347184 9.355420 44 H 7.266687 8.339095 3.662640 4.659945 7.155293 45 H 8.033939 6.786131 7.429893 9.305715 11.177203 46 H 5.498503 4.863222 4.476320 6.057101 9.519908 47 H 9.759720 8.564826 8.809394 10.753047 13.285383 48 H 7.824549 7.156766 6.530044 8.121792 11.946772 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485545 7.610399 0.000000 44 H 5.806057 4.167960 9.290782 0.000000 45 H 11.653428 9.142865 2.248910 10.002689 0.000000 46 H 8.511179 8.086815 4.799164 7.546923 4.298551 47 H 13.206599 11.058712 4.699855 11.195308 2.451375 48 H 10.553496 10.223789 6.348143 9.081288 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797676227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2306 1073. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3444 3184. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000279 -0.000003204 -0.000002023 2 9 0.000000287 -0.000002300 -0.000000793 3 9 -0.000000184 0.000001458 -0.000000254 4 8 -0.000000191 0.000001490 0.000000618 5 7 0.000000073 -0.000001016 0.000002897 6 7 0.000000041 -0.000000280 -0.000001184 7 7 -0.000000212 0.000000344 0.000003809 8 7 -0.000000044 -0.000001041 0.000005217 9 7 -0.000000300 0.000002384 0.000000025 10 6 -0.000000010 0.000000060 0.000000104 11 6 0.000000105 -0.000000363 -0.000001642 12 6 0.000000115 -0.000001328 0.000001307 13 6 -0.000000078 0.000000430 -0.000000048 14 6 -0.000000021 0.000001107 -0.000002863 15 6 0.000000412 -0.000001005 -0.000001780 16 6 0.000000148 -0.000000753 -0.000000428 17 6 -0.000000229 0.000002006 0.000000353 18 6 0.000000115 -0.000001155 -0.000001753 19 6 0.000000061 -0.000000454 -0.000000510 20 6 -0.000000272 0.000002380 0.000000241 21 6 0.000000115 -0.000001901 0.000003819 22 6 0.000000437 -0.000002824 -0.000001871 23 6 -0.000000128 0.000001135 -0.000000186 24 6 0.000000067 -0.000000473 -0.000001164 25 6 -0.000000204 0.000000245 0.000005130 26 6 0.000000118 -0.000001391 -0.000001277 27 6 -0.000000138 0.000001186 -0.000000670 28 6 0.000000110 -0.000000671 -0.000000880 29 6 -0.000000334 0.000001920 -0.000000431 30 6 -0.000000124 0.000001016 -0.000000538 31 6 -0.000000059 0.000001821 -0.000000300 32 1 0.000000223 -0.000001350 -0.000002142 33 1 0.000000108 -0.000001501 0.000001432 34 1 0.000000262 -0.000002497 0.000000871 35 1 -0.000000167 0.000002071 -0.000002433 36 1 -0.000000089 0.000001587 -0.000002924 37 1 0.000000051 0.000000730 -0.000004114 38 1 -0.000000236 0.000001543 0.000001794 39 1 -0.000000367 0.000002959 0.000000648 40 1 0.000000191 -0.000001422 -0.000000847 41 1 -0.000000441 0.000003602 0.000000512 42 1 0.000000221 -0.000003028 0.000003464 43 1 0.000000570 -0.000003838 -0.000001925 44 1 -0.000000348 0.000001204 0.000006077 45 1 0.000000370 -0.000002677 -0.000001554 46 1 -0.000000164 0.000001917 -0.000000622 47 1 0.000000222 -0.000001370 -0.000001029 48 1 -0.000000360 0.000003251 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001644 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 0.000000029 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= -5.18D-11 DEPred=-2.76D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.45193512D-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: 0.83889 0.16111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000591 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 -0.00000 0.00000 0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 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3.14050 D116 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000006 0.000004 NO Predicted change in Energy=-6.751334D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712730 2.562056 2 9 0 -3.569344 -1.145706 1.730542 3 9 0 -7.009921 -1.112716 -1.440163 4 8 0 -0.873816 0.292682 -1.257336 5 7 0 -2.132549 2.040587 0.733018 6 7 0 1.550751 -1.017047 0.228923 7 7 0 -1.825362 2.744008 -0.379313 8 7 0 -3.487076 3.761025 0.754713 9 7 0 8.663319 0.924567 -1.671486 10 6 0 -1.561680 -0.208908 -0.138298 11 6 0 -0.886405 -1.561309 0.255637 12 6 0 -1.439515 0.801499 1.027108 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512144 -0.941748 15 6 0 0.478816 -1.382257 0.865500 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240508 -1.770140 18 6 0 2.652606 -0.967580 1.054377 19 6 0 -5.304029 -1.136673 0.169141 20 6 0 -4.850821 -0.454925 -2.114216 21 6 0 -3.124117 2.658677 1.393067 22 6 0 2.404560 -1.314510 2.360301 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667969 3.763304 -0.322874 26 6 0 5.112980 -0.515821 1.274676 27 6 0 4.036574 -0.219737 -0.866591 28 6 0 6.325374 -0.133902 0.724833 29 6 0 5.244007 0.163780 -1.428389 30 6 0 6.398409 0.209068 -0.633941 31 6 0 7.646694 0.603407 -1.205778 32 1 0 -1.526328 -2.011771 1.020296 33 1 0 -0.381738 1.026955 1.184762 34 1 0 -1.860915 0.400213 1.948563 35 1 0 -0.152378 -2.098512 -1.711915 36 1 0 -1.796674 -2.676631 -1.370942 37 1 0 -0.403210 -3.478145 -0.625112 38 1 0 -1.073602 1.247764 -1.313417 39 1 0 -2.815782 0.099171 -2.521705 40 1 0 -5.988855 -1.485954 0.932598 41 1 0 -5.210556 -0.283233 -3.122437 42 1 0 -3.537360 2.281092 2.318017 43 1 0 3.087668 -1.359740 3.196366 44 1 0 -2.682476 4.530205 -1.085299 45 1 0 5.078452 -0.778239 2.326752 46 1 0 3.139407 -0.256289 -1.473933 47 1 0 7.217702 -0.099701 1.340631 48 1 0 5.299198 0.428954 -2.478898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074704 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813516 7 N 5.929273 4.756348 6.548235 2.772249 1.351461 8 N 7.155216 5.003501 6.401662 4.786113 2.189776 9 N 9.352502 12.864598 15.806786 9.567013 11.116560 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139856 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201618 6.621349 25 C 7.071425 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717071 12.437498 6.550304 7.702358 27 C 4.977345 8.090273 11.097362 4.952492 6.762093 28 C 6.077177 9.997031 13.545308 7.479257 8.732979 29 C 6.294781 9.453505 12.320241 6.121570 7.912500 30 C 6.766916 10.333552 13.497423 7.299374 8.831777 31 C 8.191442 11.725225 14.758604 8.526329 10.072637 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443213 3.111494 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185412 6.699327 44 H 8.004507 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676110 12.666108 7.030082 7.904702 46 H 4.910273 7.487795 10.185454 4.056382 6.159529 47 H 6.775012 10.844654 14.532180 8.507412 9.611307 48 H 7.118726 9.942333 12.448700 6.294194 8.254976 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723456 12.710784 0.000000 10 C 3.236536 2.974447 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457763 1.547261 13 C 4.676621 3.424646 4.417046 11.843388 1.535092 14 C 3.025818 5.383727 7.030214 10.099182 2.554001 15 C 1.299098 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703921 12.941577 2.577641 17 C 5.505027 3.702887 4.731616 12.238663 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238098 3.867873 20 C 6.840059 4.732490 5.278711 13.591577 3.844895 21 C 6.059750 2.198949 1.324540 12.302124 3.606845 22 C 2.315221 6.470650 7.940425 7.774371 4.816266 23 C 7.400056 5.387968 5.502785 14.510716 4.332961 24 C 2.454967 6.712598 8.607648 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759051 4.127519 26 C 3.746239 7.842370 9.618874 4.833165 6.829479 27 C 2.831108 6.586617 8.664895 4.833638 5.645439 28 C 4.880870 8.714127 10.557250 3.511223 7.934497 29 C 4.216773 7.598297 9.692158 3.511351 6.936902 30 C 5.074217 8.609366 10.595640 2.591960 7.986451 31 C 6.468753 9.746029 11.737756 1.163423 9.305565 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970872 2.734713 4.159713 9.485867 2.161044 34 H 4.074954 3.303581 3.919787 11.141777 2.194438 35 H 2.799476 5.293836 7.179041 9.319718 2.834256 36 H 4.064363 5.510670 6.987080 11.066635 2.768446 37 H 3.256431 6.387341 7.988725 10.133149 3.502421 38 H 3.794128 1.917405 4.051975 9.748861 1.934172 39 H 5.280011 3.544847 4.959307 11.540100 2.710778 40 H 7.586876 6.078516 5.815610 15.075744 4.730490 41 H 7.581910 5.305511 5.861629 14.001730 4.714329 42 H 6.413338 3.228129 2.153288 12.907860 4.017076 43 H 3.359356 7.332401 8.683961 7.746091 5.836167 44 H 7.100661 2.103225 2.150503 11.919367 4.961067 45 H 4.111276 8.209243 9.820616 5.633535 7.105770 46 H 2.449959 5.903297 8.063247 5.652172 4.887370 47 H 5.847371 9.634412 11.394770 3.494535 8.903747 48 H 4.845004 7.779916 9.937683 3.494976 7.277151 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439540 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688185 8.337503 6.627285 4.732190 27 C 5.224456 5.883585 7.089631 5.357433 4.124226 28 C 7.366640 7.826866 9.445988 7.699119 5.980001 29 C 6.587399 7.148819 8.359954 6.632379 5.509919 30 C 7.549444 8.033873 9.461541 7.706461 6.310485 31 C 8.923873 9.358644 10.762271 9.011566 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191542 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408331 5.626687 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831438 8.593223 6.950187 4.863821 46 H 4.571833 5.323593 6.260968 4.575023 3.717459 47 H 8.306026 8.709642 10.421899 8.682952 6.876285 48 H 7.049859 7.605334 8.620281 6.948000 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662968 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126866 9.157732 2.511187 10.493891 10.524525 27 C 8.144112 7.609798 2.482893 9.442478 8.977620 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465711 8.779345 3.762906 10.747295 10.136996 30 C 10.484847 9.992761 4.273870 11.806906 11.365618 31 C 11.831717 11.212116 5.702387 13.139236 12.575103 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893321 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103966 4.406802 5.371746 43 H 7.581781 8.340967 2.220627 8.923813 9.593778 44 H 5.799101 4.891736 7.954052 6.368647 5.532803 45 H 9.238811 9.539188 2.745819 10.610357 10.881966 46 H 7.395874 6.665374 2.671191 8.646756 8.018301 47 H 11.250410 11.179503 4.655670 12.619091 12.558320 48 H 9.814872 8.872291 4.630204 11.040458 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826003 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949306 0.000000 26 C 8.828433 3.025232 11.105841 1.403814 9.022541 27 C 8.041568 3.778206 9.785981 1.403238 7.817362 28 C 9.876128 4.409237 12.213817 2.425990 9.857288 29 C 9.176634 4.960038 11.021588 2.426899 8.762312 30 C 10.039315 5.218966 12.181359 2.803782 9.743130 31 C 11.268917 6.623843 13.453286 4.232318 10.823897 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824631 6.131946 4.666665 3.871360 34 H 2.646680 4.615635 5.107841 6.067939 4.137770 35 H 6.411161 4.871913 5.726664 4.901803 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636888 3.138650 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990761 6.337129 41 H 5.779086 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945255 5.176476 8.215608 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480023 6.223238 8.510754 1.081498 45 H 8.942388 2.727345 11.341561 2.165877 9.362328 46 H 7.479869 4.044897 8.891452 2.147419 7.155954 47 H 10.703486 5.067724 13.198258 3.408812 10.743210 48 H 9.534988 5.902241 11.182551 3.410022 8.901802 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707904 5.028297 6.822350 6.262797 7.067320 34 H 7.066007 6.564283 8.294463 7.870173 8.655767 35 H 6.256887 4.668157 7.194351 5.858269 7.028496 36 H 7.707900 6.349605 8.765010 7.592261 8.719508 37 H 6.543158 5.512461 7.634143 6.767564 7.736772 38 H 6.934137 5.335458 7.797968 6.410961 7.574399 39 H 8.812264 7.056620 9.703353 8.133862 9.406224 40 H 11.149391 10.263996 12.389973 11.596252 12.600455 41 H 11.223373 9.518523 12.161474 10.600354 11.882889 42 H 9.150938 8.588385 10.278324 9.779109 10.570092 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581283 8.231368 10.303971 9.056076 10.066699 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387478 3.251306 0.000000 34 H 10.019271 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044180 2.473664 4.855103 4.877538 1.774104 38 H 8.744732 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494255 6.149639 4.650774 6.436858 41 H 13.029528 5.807204 6.601972 6.115737 5.556075 42 H 11.845456 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666866 5.398419 5.927470 44 H 11.051064 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863151 7.048872 6.739105 46 H 4.596370 5.574224 4.594979 6.094891 3.779718 47 H 2.676302 8.956377 7.684083 9.112672 8.223828 48 H 2.676193 8.049180 6.786239 8.418459 6.057724 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357646 4.703174 43 H 6.815520 5.592635 6.667338 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659945 7.155292 45 H 8.033941 6.786134 7.429892 9.305715 11.177201 46 H 5.498506 4.863228 4.476313 6.057100 9.519907 47 H 9.759722 8.564831 8.809390 10.753046 13.285381 48 H 7.824553 7.156773 6.530036 8.121791 11.946770 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806057 4.167960 9.290784 0.000000 45 H 11.653428 9.142856 2.248909 10.002683 0.000000 46 H 8.511179 8.086804 4.799164 7.546912 4.298550 47 H 13.206599 11.058699 4.699854 11.195297 2.451375 48 H 10.553496 10.223774 6.348142 9.081271 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799357529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000312 -0.000003192 -0.000002007 2 9 0.000000290 -0.000002303 -0.000000796 3 9 -0.000000174 0.000001452 -0.000000254 4 8 -0.000000207 0.000001499 0.000000616 5 7 0.000000073 -0.000001000 0.000002827 6 7 0.000000058 -0.000000305 -0.000001143 7 7 -0.000000210 0.000000360 0.000003833 8 7 -0.000000099 -0.000001028 0.000005197 9 7 -0.000000256 0.000002397 0.000000003 10 6 -0.000000014 0.000000093 0.000000062 11 6 0.000000102 -0.000000398 -0.000001623 12 6 0.000000106 -0.000001330 0.000001311 13 6 -0.000000061 0.000000438 -0.000000016 14 6 -0.000000035 0.000001106 -0.000002860 15 6 0.000000358 -0.000000982 -0.000001841 16 6 0.000000143 -0.000000745 -0.000000431 17 6 -0.000000237 0.000002008 0.000000341 18 6 0.000000086 -0.000001166 -0.000001775 19 6 0.000000063 -0.000000463 -0.000000507 20 6 -0.000000267 0.000002384 0.000000244 21 6 0.000000113 -0.000001918 0.000003870 22 6 0.000000483 -0.000002806 -0.000001828 23 6 -0.000000126 0.000001135 -0.000000187 24 6 0.000000081 -0.000000465 -0.000001137 25 6 -0.000000158 0.000000223 0.000005135 26 6 0.000000135 -0.000001389 -0.000001274 27 6 -0.000000121 0.000001186 -0.000000648 28 6 0.000000134 -0.000000661 -0.000000912 29 6 -0.000000271 0.000001940 -0.000000451 30 6 -0.000000101 0.000001020 -0.000000564 31 6 -0.000000206 0.000001768 -0.000000229 32 1 0.000000222 -0.000001346 -0.000002151 33 1 0.000000115 -0.000001503 0.000001438 34 1 0.000000261 -0.000002504 0.000000881 35 1 -0.000000162 0.000002071 -0.000002442 36 1 -0.000000086 0.000001584 -0.000002924 37 1 0.000000052 0.000000728 -0.000004109 38 1 -0.000000233 0.000001531 0.000001807 39 1 -0.000000377 0.000002962 0.000000645 40 1 0.000000190 -0.000001425 -0.000000853 41 1 -0.000000438 0.000003603 0.000000516 42 1 0.000000221 -0.000003034 0.000003451 43 1 0.000000541 -0.000003838 -0.000001941 44 1 -0.000000346 0.000001202 0.000006083 45 1 0.000000376 -0.000002677 -0.000001564 46 1 -0.000000172 0.000001922 -0.000000639 47 1 0.000000206 -0.000001376 -0.000001038 48 1 -0.000000361 0.000003243 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 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 0.000000025 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= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.37767108D-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= 5.24893237D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 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0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.113894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712707 2.562057 2 9 0 -3.569347 -1.145721 1.730534 3 9 0 -7.009914 -1.112725 -1.440181 4 8 0 -0.873816 0.292699 -1.257326 5 7 0 -2.132565 2.040586 0.733034 6 7 0 1.550755 -1.017042 0.228920 7 7 0 -1.825376 2.744017 -0.379290 8 7 0 -3.487102 3.761016 0.754735 9 7 0 8.663334 0.924522 -1.671499 10 6 0 -1.561682 -0.208901 -0.138293 11 6 0 -0.886402 -1.561301 0.255636 12 6 0 -1.439525 0.801500 1.027119 13 6 0 -3.038333 -0.457154 -0.476494 14 6 0 -0.805042 -2.512131 -0.941753 15 6 0 0.478819 -1.382246 0.865499 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519360 -0.240497 -1.770141 18 6 0 2.652609 -0.967570 1.054375 19 6 0 -5.304027 -1.136685 0.169128 20 6 0 -4.850815 -0.454918 -2.114223 21 6 0 -3.124139 2.658666 1.393083 22 6 0 2.404561 -1.314489 2.360302 23 6 0 -5.722119 -0.899997 -1.132127 24 6 0 3.949588 -0.565400 0.490617 25 6 0 -2.667989 3.763308 -0.322848 26 6 0 5.112978 -0.515788 1.274679 27 6 0 4.036588 -0.219777 -0.866606 28 6 0 6.325374 -0.133882 0.724835 29 6 0 5.244024 0.163728 -1.428406 30 6 0 6.398420 0.209046 -0.633949 31 6 0 7.646707 0.603373 -1.205789 32 1 0 -1.526323 -2.011768 1.020293 33 1 0 -0.381750 1.026960 1.184779 34 1 0 -1.860926 0.400207 1.948571 35 1 0 -0.152374 -2.098492 -1.711919 36 1 0 -1.796668 -2.676620 -1.370947 37 1 0 -0.403199 -3.478131 -0.625122 38 1 0 -1.073605 1.247781 -1.313402 39 1 0 -2.815778 0.099191 -2.521702 40 1 0 -5.988854 -1.485975 0.932580 41 1 0 -5.210548 -0.283220 -3.122443 42 1 0 -3.537386 2.281072 2.318028 43 1 0 3.087669 -1.359715 3.196367 44 1 0 -2.682496 4.530214 -1.085267 45 1 0 5.078443 -0.778171 2.326764 46 1 0 3.139427 -0.256352 -1.473954 47 1 0 7.217698 -0.099656 1.340639 48 1 0 5.299222 0.428869 -2.478922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074690 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337307 8.722391 3.130957 4.813529 7 N 5.929257 4.756350 6.548236 2.772251 1.351461 8 N 7.155201 5.003501 6.401657 4.786113 2.189777 9 N 9.352502 12.864612 15.806790 9.567025 11.116601 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380220 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023483 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261123 9.980392 4.400898 5.661285 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845185 6.111466 4.205523 1.341979 22 C 1.711924 6.009382 10.154641 5.139848 5.872822 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642549 11.141734 5.201621 6.621368 25 C 7.071409 5.396980 6.623930 4.017142 2.090296 26 C 4.702048 8.717075 12.437497 6.550298 7.702359 27 C 4.977345 8.090288 11.097368 4.952511 6.762140 28 C 6.077176 9.997038 13.545308 7.479256 8.732990 29 C 6.294782 9.453521 12.320246 6.121590 7.912552 30 C 6.766916 10.333564 13.497426 7.299384 8.831811 31 C 8.191442 11.725238 14.758607 8.526341 10.072675 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269213 3.896046 7.443201 2.597141 2.072888 34 H 3.415766 2.314333 6.347021 3.356147 2.059651 35 H 4.385585 4.943072 6.933357 2.538687 5.199127 36 H 4.784629 3.886545 5.443207 3.111499 5.176060 37 H 3.822173 4.584075 7.064570 3.852314 5.940668 38 H 5.207304 4.606857 6.389666 0.977364 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865791 3.476936 6.140069 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185403 6.699321 44 H 8.004491 6.397772 7.120061 4.610581 3.131596 45 H 4.432604 8.676108 12.666104 7.030067 7.904682 46 H 4.910275 7.487815 10.185462 4.056414 6.159595 47 H 6.775011 10.844658 14.532179 8.507405 9.611307 48 H 7.118726 9.942353 12.448708 6.294222 8.255044 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613807 10.723498 12.710838 0.000000 10 C 3.236542 2.974448 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589706 2.429041 3.609086 10.457794 1.547261 13 C 4.676624 3.424647 4.417044 11.843399 1.535092 14 C 3.025813 5.383729 7.030213 10.099172 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525706 4.317971 4.703920 12.941588 2.577641 17 C 5.505028 3.702887 4.731611 12.238670 2.548810 18 C 1.377645 5.990294 7.755343 6.865801 4.445029 19 C 6.856087 5.240384 5.256580 14.238106 3.867873 20 C 6.840059 4.732490 5.278706 13.591582 3.844895 21 C 6.059764 2.198949 1.324540 12.302173 3.606844 22 C 2.315221 6.470642 7.940421 7.774370 4.816263 23 C 7.400057 5.387969 5.502781 14.510722 4.332961 24 C 2.454967 6.712614 8.607670 5.395741 5.558481 25 C 6.399531 1.323683 1.353564 11.759101 4.127519 26 C 3.746239 7.842366 9.618876 4.833165 6.829478 27 C 2.831109 6.586667 8.664951 4.833638 5.645457 28 C 4.880870 8.714133 10.557263 3.511223 7.934499 29 C 4.216774 7.598352 9.692220 3.511351 6.936921 30 C 5.074218 8.609399 10.595682 2.591960 7.986462 31 C 6.468753 9.746067 11.737805 1.163423 9.305577 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970890 2.734712 4.159713 9.485903 2.161044 34 H 4.074968 3.303581 3.919787 11.141808 2.194438 35 H 2.799471 5.293839 7.179041 9.319709 2.834255 36 H 4.064359 5.510673 6.987078 11.066626 2.768446 37 H 3.256422 6.387343 7.988724 10.133129 3.502421 38 H 3.794133 1.917406 4.051975 9.748883 1.934172 39 H 5.280010 3.544846 4.959302 11.540106 2.710778 40 H 7.586879 6.078518 5.815609 15.075754 4.730490 41 H 7.581909 5.305511 5.861623 14.001732 4.714329 42 H 6.413353 3.228129 2.153288 12.907909 4.017074 43 H 3.359356 7.332391 8.683955 7.746089 5.836163 44 H 7.100672 2.103225 2.150503 11.919419 4.961067 45 H 4.111276 8.209217 9.820593 5.633535 7.105761 46 H 2.449960 5.903369 8.063323 5.652172 4.887399 47 H 5.847372 9.634407 11.394771 3.494536 8.903745 48 H 4.845005 7.779991 9.937768 3.494976 7.277177 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814220 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458241 5.915311 4.280834 2.221034 19 C 4.438828 4.407617 2.451930 4.833919 5.829798 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439543 22 C 3.914202 4.586043 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585587 7.055357 5.333662 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688187 8.337501 6.627286 4.732189 27 C 5.224457 5.883623 7.089644 5.357417 4.124227 28 C 7.366641 7.826875 9.445989 7.699118 5.980001 29 C 6.587400 7.148859 8.359968 6.632364 5.509919 30 C 7.549445 8.033899 9.461549 7.706452 6.310486 31 C 8.923874 9.358673 10.762280 9.011556 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134421 35 H 2.167635 4.191544 3.542460 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147712 5.092924 3.427759 5.606962 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626690 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831423 8.593216 6.950195 4.863820 46 H 4.571834 5.323647 6.260987 4.574998 3.717460 47 H 8.306026 8.709643 10.421897 8.682955 6.876284 48 H 7.049860 7.605386 8.620301 6.947979 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308983 6.828992 4.544741 4.997700 22 C 6.662970 7.301155 1.373800 8.015934 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810363 1.470278 9.276805 9.178480 25 C 4.912885 4.341652 7.251669 5.585756 5.076139 26 C 9.126867 9.157728 2.511187 10.493892 10.524521 27 C 8.144125 7.609807 2.482893 9.442487 8.977627 28 C 10.326908 10.156528 3.780587 11.685778 11.535620 29 C 9.465724 8.779355 3.762906 10.747305 10.137004 30 C 10.484857 9.992766 4.273870 11.806913 11.365621 31 C 11.831727 11.212122 5.702387 13.139244 12.575107 32 H 2.737903 3.859550 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633522 5.471903 5.749080 34 H 2.893321 4.121859 4.800250 4.169340 5.116343 35 H 4.550018 3.846054 4.098695 5.568028 4.993849 36 H 3.346529 3.010270 5.347813 4.128535 3.849187 37 H 4.527168 4.637220 4.296695 5.489200 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803307 7.103979 4.406797 5.371739 43 H 7.581783 8.340965 2.220628 8.923816 9.593777 44 H 5.799102 4.891735 7.954057 6.368648 5.532802 45 H 9.238807 9.539179 2.745818 10.610354 10.881959 46 H 7.395892 6.665390 2.671192 8.646769 8.018313 47 H 11.250411 11.179499 4.655670 12.619091 12.558315 48 H 9.814890 8.872306 4.630204 11.040472 10.194967 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826025 2.538496 9.812602 0.000000 25 C 2.091106 7.662511 5.632855 7.949324 0.000000 26 C 8.828437 3.025231 11.105839 1.403814 9.022539 27 C 8.041620 3.778206 9.785988 1.403238 7.817416 28 C 9.876142 4.409236 12.213817 2.425990 9.857297 29 C 9.176692 4.960038 11.021596 2.426899 8.762373 30 C 10.039354 5.218966 12.181363 2.803782 9.743168 31 C 11.268962 6.623843 13.453292 4.232318 10.823943 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824627 6.131946 4.666686 3.871360 34 H 2.646680 4.615635 5.107841 6.067957 4.137770 35 H 6.411160 4.871916 5.726657 4.901799 6.528287 36 H 6.153643 5.781690 4.315390 6.398603 6.582582 37 H 7.009775 4.634395 5.932515 5.354963 7.593358 38 H 3.677002 5.670887 5.123914 5.636894 3.138651 39 H 4.687381 7.285904 3.372849 7.435450 4.275810 40 H 5.059318 8.515704 2.162761 9.990766 6.337130 41 H 5.779080 9.440016 2.145572 9.850986 5.538658 42 H 1.081144 6.945256 5.176469 8.215632 3.150730 43 H 7.614840 1.080596 9.826473 2.948716 8.471000 44 H 3.136871 8.480015 6.223238 8.510771 1.081498 45 H 8.942369 2.727344 11.341556 2.165877 9.362301 46 H 7.479939 4.044897 8.891463 2.147419 7.156031 47 H 10.703489 5.067723 13.198256 3.408812 10.743206 48 H 9.535063 5.902241 11.182562 3.410022 8.901887 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394645 33 H 5.707906 5.028344 6.822361 6.262845 7.067351 34 H 7.066012 6.564319 8.294474 7.870210 8.655793 35 H 6.256889 4.668141 7.194351 5.858253 7.028489 36 H 7.707902 6.349592 8.765009 7.592247 8.719501 37 H 6.543160 5.512432 7.634140 6.767535 7.736755 38 H 6.934130 5.335488 7.797967 6.410993 7.574416 39 H 8.812258 7.056629 9.703350 8.133872 9.406228 40 H 11.149394 10.264006 12.389977 11.596263 12.600462 41 H 11.223368 9.518528 12.161470 10.600359 11.882889 42 H 9.150946 8.588435 10.278341 9.779165 10.570132 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581279 8.231422 10.303979 9.056139 10.066737 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387512 3.251304 0.000000 34 H 10.019300 2.606009 1.778809 0.000000 35 H 8.269336 3.059451 4.267543 4.749930 0.000000 36 H 9.998148 2.496626 4.717016 4.526610 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744752 4.034321 2.601601 3.461029 3.493569 39 H 10.556961 4.320252 4.530259 4.581014 3.546728 40 H 13.959460 4.494256 6.149639 4.650774 6.436851 41 H 13.029529 5.807208 6.601972 6.115736 5.556070 42 H 11.845501 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666859 5.398418 5.927474 44 H 11.051111 6.969050 4.766479 5.190001 7.122777 45 H 4.580784 6.844820 5.863133 7.048862 6.739114 46 H 4.596370 5.574224 4.595044 6.094939 3.779691 47 H 2.676302 8.956377 7.684084 9.112676 8.223832 48 H 2.676193 8.049179 6.786299 8.418506 6.057702 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173004 4.713257 2.411310 0.000000 40 H 4.929330 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703170 43 H 6.815522 5.592640 6.667327 8.347180 9.355423 44 H 7.266689 8.339096 3.662641 4.659943 7.155294 45 H 8.033948 6.786149 7.429871 9.305703 11.177200 46 H 5.498485 4.863186 4.476363 6.057116 9.519920 47 H 9.759725 8.564834 8.809382 10.753039 13.285383 48 H 7.824534 7.156734 6.530083 8.121807 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242899 0.000000 43 H 10.485543 7.610398 0.000000 44 H 5.806055 4.167960 9.290773 0.000000 45 H 11.653419 9.142841 2.248907 10.002653 0.000000 46 H 8.511188 8.086870 4.799165 7.546991 4.298550 47 H 13.206593 11.058706 4.699852 11.195291 2.451375 48 H 10.553505 10.223846 6.348142 9.081361 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794508466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3100 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000598 -0.000003079 -0.000002247 2 9 0.000000304 -0.000002298 -0.000000793 3 9 -0.000000146 0.000001462 -0.000000241 4 8 -0.000000186 0.000001481 0.000000572 5 7 0.000000010 -0.000001041 0.000003013 6 7 0.000000078 -0.000000168 -0.000001564 7 7 -0.000000137 0.000000355 0.000003676 8 7 0.000000018 -0.000001143 0.000005266 9 7 -0.000000350 0.000002367 0.000000047 10 6 -0.000000004 0.000000050 0.000000107 11 6 0.000000083 -0.000000335 -0.000001739 12 6 0.000000100 -0.000001367 0.000001318 13 6 -0.000000033 0.000000450 -0.000000020 14 6 -0.000000034 0.000001098 -0.000002861 15 6 -0.000000061 -0.000001195 -0.000001459 16 6 0.000000055 -0.000000777 -0.000000391 17 6 -0.000000241 0.000001999 0.000000314 18 6 0.000000293 -0.000001278 -0.000001077 19 6 0.000000087 -0.000000440 -0.000000539 20 6 -0.000000318 0.000002365 0.000000259 21 6 0.000000051 -0.000001809 0.000003800 22 6 0.000000347 -0.000002863 -0.000001830 23 6 -0.000000121 0.000001139 -0.000000169 24 6 0.000000131 -0.000000468 -0.000001116 25 6 -0.000000280 0.000000296 0.000005162 26 6 0.000000253 -0.000001384 -0.000001236 27 6 -0.000000113 0.000001230 -0.000000816 28 6 0.000000068 -0.000000684 -0.000000907 29 6 -0.000000216 0.000001975 -0.000000473 30 6 -0.000000177 0.000000999 -0.000000487 31 6 0.000000011 0.000001845 -0.000000331 32 1 0.000000228 -0.000001341 -0.000002134 33 1 0.000000141 -0.000001496 0.000001430 34 1 0.000000263 -0.000002503 0.000000870 35 1 -0.000000155 0.000002083 -0.000002449 36 1 -0.000000094 0.000001592 -0.000002921 37 1 0.000000056 0.000000723 -0.000004098 38 1 -0.000000248 0.000001556 0.000001812 39 1 -0.000000351 0.000002955 0.000000627 40 1 0.000000196 -0.000001412 -0.000000863 41 1 -0.000000432 0.000003601 0.000000511 42 1 0.000000257 -0.000003013 0.000003410 43 1 0.000000456 -0.000003829 -0.000002088 44 1 -0.000000339 0.000001191 0.000006070 45 1 0.000000366 -0.000002701 -0.000001583 46 1 -0.000000245 0.000001932 -0.000000662 47 1 0.000000199 -0.000001393 -0.000001057 48 1 -0.000000371 0.000003271 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001646 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 0.000000043 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= 1.96D-11 DEPred=-2.11D-12 R=-9.25D+00 Trust test=-9.25D+00 RLast= 6.18D-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 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.35504262D-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: 0.11194 0.88806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001868 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 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1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 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-0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00002 0.00000 0.00002 -3.12378 D90 0.01807 0.00000 0.00002 0.00000 0.00002 0.01810 D91 0.01639 0.00000 0.00002 0.00000 0.00003 0.01642 D92 -3.12492 0.00000 0.00002 0.00000 0.00003 -3.12490 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-1.401260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712716 2.562059 2 9 0 -3.569346 -1.145712 1.730539 3 9 0 -7.009917 -1.112723 -1.440173 4 8 0 -0.873815 0.292690 -1.257330 5 7 0 -2.132558 2.040587 0.733024 6 7 0 1.550753 -1.017044 0.228923 7 7 0 -1.825368 2.744013 -0.379304 8 7 0 -3.487090 3.761021 0.754718 9 7 0 8.663325 0.924546 -1.671494 10 6 0 -1.561681 -0.208904 -0.138295 11 6 0 -0.886404 -1.561305 0.255639 12 6 0 -1.439521 0.801501 1.027113 13 6 0 -3.038333 -0.457156 -0.476493 14 6 0 -0.805045 -2.512138 -0.941747 15 6 0 0.478817 -1.382250 0.865502 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519361 -0.240504 -1.770141 18 6 0 2.652607 -0.967574 1.054377 19 6 0 -5.304028 -1.136680 0.169134 20 6 0 -4.850817 -0.454924 -2.114220 21 6 0 -3.124130 2.658673 1.393071 22 6 0 2.404561 -1.314498 2.360303 23 6 0 -5.722120 -0.899997 -1.132121 24 6 0 3.949585 -0.565400 0.490620 25 6 0 -2.667979 3.763306 -0.322865 26 6 0 5.112983 -0.515818 1.274674 27 6 0 4.036578 -0.219744 -0.866595 28 6 0 6.325377 -0.133905 0.724830 29 6 0 5.244012 0.163767 -1.428394 30 6 0 6.398414 0.209057 -0.633946 31 6 0 7.646700 0.603390 -1.205785 32 1 0 -1.526325 -2.011768 1.020298 33 1 0 -0.381744 1.026959 1.184771 34 1 0 -1.860922 0.400212 1.948567 35 1 0 -0.152376 -2.098504 -1.711914 36 1 0 -1.796671 -2.676628 -1.370940 37 1 0 -0.403204 -3.478139 -0.625112 38 1 0 -1.073602 1.247772 -1.313410 39 1 0 -2.815779 0.099179 -2.521704 40 1 0 -5.988855 -1.485964 0.932589 41 1 0 -5.210550 -0.283230 -3.122441 42 1 0 -3.537376 2.281084 2.318018 43 1 0 3.087669 -1.359724 3.196368 44 1 0 -2.682485 4.530208 -1.085288 45 1 0 5.078454 -0.778230 2.326752 46 1 0 3.139411 -0.256297 -1.473937 47 1 0 7.217705 -0.099702 1.340628 48 1 0 5.299204 0.428936 -2.478904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074698 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337305 8.722391 3.130955 4.813523 7 N 5.929265 4.756349 6.548236 2.772250 1.351461 8 N 7.155210 5.003501 6.401659 4.786112 2.189777 9 N 9.352502 12.864605 15.806786 9.567017 11.116580 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671447 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023484 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661282 19 C 6.536954 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958097 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009381 10.154641 5.139852 5.872826 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642545 11.141733 5.201619 6.621359 25 C 7.071417 5.396980 6.623931 4.017141 2.090296 26 C 4.702048 8.717076 12.437499 6.550304 7.702366 27 C 4.977345 8.090279 11.097362 4.952496 6.762108 28 C 6.077176 9.997037 13.545308 7.479258 8.732992 29 C 6.294781 9.453511 12.320240 6.121575 7.912519 30 C 6.766916 10.333558 13.497423 7.299378 8.831794 31 C 8.191442 11.725231 14.758604 8.526334 10.072656 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269222 3.896045 7.443201 2.597141 2.072888 34 H 3.415772 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943074 6.933359 2.538686 5.199126 36 H 4.784627 3.886548 5.443209 3.111497 5.176061 37 H 3.822167 4.584077 7.064571 3.852314 5.940668 38 H 5.207310 4.606857 6.389666 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453327 42 H 5.865798 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185407 6.699325 44 H 8.004499 6.397772 7.120062 4.610580 3.131596 45 H 4.432605 8.676114 12.666109 7.030080 7.904707 46 H 4.910274 7.487800 10.185453 4.056389 6.159546 47 H 6.775011 10.844660 14.532181 8.507412 9.611318 48 H 7.118726 9.942339 12.448699 6.294201 8.254997 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963205 2.254247 0.000000 9 N 7.613806 10.723475 12.710810 0.000000 10 C 3.236539 2.974447 4.501664 10.401258 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589700 2.429041 3.609086 10.457778 1.547261 13 C 4.676622 3.424647 4.417044 11.843392 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317971 4.703921 12.941582 2.577641 17 C 5.505027 3.702888 4.731613 12.238665 2.548810 18 C 1.377645 5.990291 7.755340 6.865801 4.445028 19 C 6.856086 5.240385 5.256581 14.238101 3.867873 20 C 6.840058 4.732491 5.278707 13.591578 3.844895 21 C 6.059758 2.198949 1.324540 12.302148 3.606844 22 C 2.315221 6.470646 7.940425 7.774370 4.816265 23 C 7.400056 5.387970 5.502783 14.510717 4.332961 24 C 2.454967 6.712606 8.607660 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759074 4.127519 26 C 3.746239 7.842376 9.618886 4.833165 6.829481 27 C 2.831108 6.586632 8.664914 4.833638 5.645445 28 C 4.880870 8.714136 10.557265 3.511223 7.934500 29 C 4.216773 7.598315 9.692180 3.511351 6.936908 30 C 5.074218 8.609381 10.595661 2.591960 7.986456 31 C 6.468753 9.746046 11.737780 1.163423 9.305570 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970882 2.734713 4.159713 9.485886 2.161044 34 H 4.074962 3.303581 3.919787 11.141793 2.194438 35 H 2.799474 5.293838 7.179041 9.319713 2.834255 36 H 4.064361 5.510672 6.987078 11.066630 2.768446 37 H 3.256426 6.387342 7.988725 10.133139 3.502421 38 H 3.794130 1.917405 4.051975 9.748870 1.934172 39 H 5.280010 3.544847 4.959303 11.540101 2.710778 40 H 7.586878 6.078518 5.815610 15.075748 4.730490 41 H 7.581909 5.305512 5.861625 14.001728 4.714329 42 H 6.413347 3.228129 2.153288 12.907886 4.017074 43 H 3.359356 7.332396 8.683959 7.746090 5.836165 44 H 7.100666 2.103225 2.150503 11.919390 4.961067 45 H 4.111276 8.209245 9.820623 5.633535 7.105771 46 H 2.449960 5.903314 8.063267 5.652172 4.887377 47 H 5.847371 9.634421 11.394785 3.494536 8.903750 48 H 4.845005 7.779938 9.937709 3.494976 7.277158 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280835 2.221034 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533954 3.634696 6.129178 5.439542 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585580 7.055355 5.333664 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688192 8.337504 6.627282 4.732190 27 C 5.224456 5.883598 7.089634 5.357428 4.124226 28 C 7.366640 7.826876 9.445990 7.699116 5.980001 29 C 6.587399 7.148834 8.359958 6.632374 5.509919 30 C 7.549444 8.033886 9.461544 7.706456 6.310485 31 C 8.923873 9.358658 10.762275 9.011561 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107333 33 H 2.795903 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092924 3.427759 5.606964 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103432 2.873430 3.944147 6.408329 5.626689 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362565 6.831442 8.593224 6.950186 4.863820 46 H 4.571833 5.323608 6.260971 4.575017 3.717459 47 H 8.306026 8.709651 10.421901 8.682949 6.876284 48 H 7.049860 7.605351 8.620286 6.947994 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308984 6.828988 4.544742 4.997702 22 C 6.662970 7.301156 1.373800 8.015933 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810362 1.470278 9.276803 9.178479 25 C 4.912885 4.341653 7.251666 5.585757 5.076140 26 C 9.126869 9.157732 2.511187 10.493893 10.524524 27 C 8.144116 7.609799 2.482893 9.442480 8.977620 28 C 10.326908 10.156530 3.780587 11.685778 11.535622 29 C 9.465715 8.779346 3.762906 10.747297 10.136996 30 C 10.484852 9.992762 4.273870 11.806909 11.365618 31 C 11.831722 11.212117 5.702387 13.139239 12.575103 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893320 4.121859 4.800246 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568031 4.993851 36 H 3.346532 3.010269 5.347813 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803309 7.103975 4.406798 5.371741 43 H 7.581783 8.340966 2.220628 8.923815 9.593778 44 H 5.799102 4.891736 7.954055 6.368649 5.532803 45 H 9.238813 9.539187 2.745819 10.610359 10.881966 46 H 7.395878 6.665375 2.671191 8.646758 8.018301 47 H 11.250414 11.179503 4.655670 12.619094 12.558319 48 H 9.814877 8.872292 4.630204 11.040461 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826015 2.538496 9.812601 0.000000 25 C 2.091106 7.662516 5.632856 7.949315 0.000000 26 C 8.828444 3.025232 11.105841 1.403814 9.022549 27 C 8.041586 3.778205 9.785982 1.403238 7.817378 28 C 9.876144 4.409237 12.213818 2.425990 9.857300 29 C 9.176656 4.960038 11.021589 2.426899 8.762332 30 C 10.039335 5.218966 12.181360 2.803782 9.743148 31 C 11.268940 6.623843 13.453288 4.232318 10.823918 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824630 6.131946 4.666677 3.871360 34 H 2.646680 4.615637 5.107841 6.067950 4.137770 35 H 6.411161 4.871914 5.726659 4.901801 6.528287 36 H 6.153644 5.781689 4.315391 6.398605 6.582582 37 H 7.009776 4.634392 5.932515 5.354968 7.593357 38 H 3.677002 5.670892 5.123914 5.636890 3.138650 39 H 4.687382 7.285906 3.372849 7.435450 4.275811 40 H 5.059319 8.515703 2.162761 9.990764 6.337130 41 H 5.779082 9.440017 2.145572 9.850985 5.538659 42 H 1.081144 6.945258 5.176471 8.215622 3.150730 43 H 7.614844 1.080596 9.826473 2.948716 8.471005 44 H 3.136871 8.480019 6.223239 8.510762 1.081498 45 H 8.942396 2.727345 11.341562 2.165877 9.362331 46 H 7.479888 4.044897 8.891452 2.147419 7.155973 47 H 10.703501 5.067724 13.198259 3.408812 10.743221 48 H 9.535012 5.902241 11.182552 3.410022 8.901827 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141466 8.078545 7.521071 8.394646 33 H 5.707913 5.028314 6.822362 6.262816 7.067336 34 H 7.066017 6.564296 8.294474 7.870188 8.655781 35 H 6.256885 4.668152 7.194349 5.858264 7.028492 36 H 7.707898 6.349601 8.765007 7.592256 8.719504 37 H 6.543153 5.512451 7.634137 6.767554 7.736763 38 H 6.934137 5.335465 7.797971 6.410970 7.574406 39 H 8.812262 7.056621 9.703352 8.133863 9.406224 40 H 11.149394 10.263999 12.389977 11.596255 12.600458 41 H 11.223371 9.518522 12.161472 10.600352 11.882887 42 H 9.150952 8.588403 10.278342 9.779131 10.570113 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581290 8.231384 10.303982 9.056096 10.066716 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387496 3.251304 0.000000 34 H 10.019286 2.606010 1.778809 0.000000 35 H 8.269340 3.059450 4.267541 4.749930 0.000000 36 H 9.998152 2.496626 4.717015 4.526611 1.776005 37 H 9.044170 2.473664 4.855105 4.877537 1.774104 38 H 8.744740 4.034321 2.601601 3.461029 3.493569 39 H 10.556957 4.320250 4.530260 4.581015 3.546729 40 H 13.959455 4.494255 6.149639 4.650774 6.436853 41 H 13.029526 5.807206 6.601972 6.115736 5.556072 42 H 11.845480 4.914976 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666864 5.398420 5.927472 44 H 11.051085 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863156 7.048879 6.739104 46 H 4.596370 5.574224 4.594998 6.094905 3.779712 47 H 2.676302 8.956376 7.684094 9.112682 8.223826 48 H 2.676193 8.049180 6.786259 8.418475 6.057718 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173002 4.713256 2.411311 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357642 4.703171 43 H 6.815521 5.592637 6.667332 8.347182 9.355422 44 H 7.266688 8.339095 3.662640 4.659944 7.155295 45 H 8.033939 6.786131 7.429889 9.305712 11.177204 46 H 5.498501 4.863218 4.476324 6.057101 9.519910 47 H 9.759720 8.564825 8.809392 10.753044 13.285385 48 H 7.824548 7.156761 6.530048 8.121792 11.946773 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485545 7.610401 0.000000 44 H 5.806057 4.167960 9.290779 0.000000 45 H 11.653426 9.142866 2.248909 10.002685 0.000000 46 H 8.511178 8.086823 4.799164 7.546930 4.298550 47 H 13.206597 11.058716 4.699854 11.195307 2.451375 48 H 10.553495 10.223798 6.348142 9.081297 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797110756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000420 -0.000003150 -0.000002097 2 9 0.000000296 -0.000002302 -0.000000784 3 9 -0.000000161 0.000001458 -0.000000247 4 8 -0.000000190 0.000001481 0.000000597 5 7 -0.000000003 -0.000000997 0.000002978 6 7 0.000000089 -0.000000246 -0.000001304 7 7 -0.000000144 0.000000355 0.000003729 8 7 -0.000000029 -0.000001128 0.000005285 9 7 -0.000000303 0.000002377 0.000000024 10 6 -0.000000012 0.000000056 0.000000096 11 6 0.000000074 -0.000000357 -0.000001683 12 6 0.000000115 -0.000001361 0.000001315 13 6 -0.000000052 0.000000444 -0.000000033 14 6 -0.000000027 0.000001104 -0.000002863 15 6 0.000000194 -0.000001077 -0.000001698 16 6 0.000000086 -0.000000763 -0.000000430 17 6 -0.000000228 0.000002004 0.000000344 18 6 0.000000143 -0.000001208 -0.000001491 19 6 0.000000084 -0.000000451 -0.000000519 20 6 -0.000000299 0.000002373 0.000000250 21 6 0.000000075 -0.000001867 0.000003822 22 6 0.000000446 -0.000002829 -0.000001838 23 6 -0.000000124 0.000001136 -0.000000173 24 6 0.000000105 -0.000000469 -0.000001118 25 6 -0.000000224 0.000000277 0.000005118 26 6 0.000000175 -0.000001383 -0.000001260 27 6 -0.000000117 0.000001199 -0.000000726 28 6 0.000000097 -0.000000664 -0.000000904 29 6 -0.000000250 0.000001939 -0.000000453 30 6 -0.000000135 0.000001012 -0.000000537 31 6 -0.000000095 0.000001813 -0.000000280 32 1 0.000000229 -0.000001344 -0.000002138 33 1 0.000000127 -0.000001498 0.000001433 34 1 0.000000264 -0.000002499 0.000000871 35 1 -0.000000161 0.000002076 -0.000002442 36 1 -0.000000089 0.000001589 -0.000002921 37 1 0.000000053 0.000000727 -0.000004105 38 1 -0.000000243 0.000001551 0.000001803 39 1 -0.000000361 0.000002962 0.000000636 40 1 0.000000194 -0.000001419 -0.000000860 41 1 -0.000000437 0.000003604 0.000000511 42 1 0.000000249 -0.000003012 0.000003408 43 1 0.000000502 -0.000003834 -0.000002004 44 1 -0.000000342 0.000001203 0.000006070 45 1 0.000000370 -0.000002671 -0.000001567 46 1 -0.000000201 0.000001912 -0.000000650 47 1 0.000000204 -0.000001369 -0.000001042 48 1 -0.000000361 0.000003244 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 0.000000013 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= -2.86D-11 DEPred=-1.40D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.72948117D-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: 0.76764 0.23236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 -0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 -0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 0.00000 2.11095 A73 2.07405 -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=-8.139287D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712727 2.562055 2 9 0 -3.569344 -1.145709 1.730541 3 9 0 -7.009920 -1.112717 -1.440165 4 8 0 -0.873816 0.292686 -1.257335 5 7 0 -2.132552 2.040586 0.733021 6 7 0 1.550752 -1.017046 0.228922 7 7 0 -1.825365 2.744010 -0.379308 8 7 0 -3.487081 3.761023 0.754719 9 7 0 8.663323 0.924558 -1.671487 10 6 0 -1.561681 -0.208907 -0.138297 11 6 0 -0.886405 -1.561308 0.255636 12 6 0 -1.439516 0.801499 1.027110 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805047 -2.512141 -0.941750 15 6 0 0.478816 -1.382256 0.865499 16 6 0 -3.969024 -0.908904 0.460814 17 6 0 -3.519363 -0.240505 -1.770140 18 6 0 2.652606 -0.967578 1.054376 19 6 0 -5.304029 -1.136675 0.169139 20 6 0 -4.850820 -0.454923 -2.114217 21 6 0 -3.124121 2.658675 1.393071 22 6 0 2.404560 -1.314507 2.360301 23 6 0 -5.722123 -0.899993 -1.132116 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667973 3.763305 -0.322868 26 6 0 5.112979 -0.515811 1.274678 27 6 0 4.036578 -0.219748 -0.866595 28 6 0 6.325373 -0.133895 0.724835 29 6 0 5.244011 0.163766 -1.428393 30 6 0 6.398412 0.209064 -0.633942 31 6 0 7.646698 0.603400 -1.205779 32 1 0 -1.526327 -2.011771 1.020294 33 1 0 -0.381739 1.026955 1.184765 34 1 0 -1.860916 0.400212 1.948565 35 1 0 -0.152377 -2.098507 -1.711917 36 1 0 -1.796673 -2.676628 -1.370944 37 1 0 -0.403208 -3.478142 -0.625115 38 1 0 -1.073603 1.247768 -1.313414 39 1 0 -2.815782 0.099176 -2.521705 40 1 0 -5.988855 -1.485958 0.932595 41 1 0 -5.210555 -0.283230 -3.122438 42 1 0 -3.537364 2.281088 2.318020 43 1 0 3.087669 -1.359737 3.196366 44 1 0 -2.682481 4.530206 -1.085292 45 1 0 5.078449 -0.778219 2.326756 46 1 0 3.139413 -0.256307 -1.473939 47 1 0 7.217700 -0.099686 1.340635 48 1 0 5.299205 0.428932 -2.478904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074701 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130956 4.813518 7 N 5.929270 4.756348 6.548234 2.772250 1.351461 8 N 7.155213 5.003500 6.401660 4.786113 2.189777 9 N 9.352503 12.864600 15.806788 9.567016 11.116569 10 C 3.860813 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970286 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916592 4.080394 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661277 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958099 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139855 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141733 5.201619 6.621352 25 C 7.071422 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717071 12.437498 6.550303 7.702356 27 C 4.977345 8.090276 11.097365 4.952498 6.762104 28 C 6.077176 9.997032 13.545308 7.479257 8.732980 29 C 6.294781 9.453509 12.320243 6.121576 7.912512 30 C 6.766916 10.333554 13.497424 7.299377 8.831784 31 C 8.191442 11.725227 14.758606 8.526333 10.072645 32 H 2.767059 2.329900 6.077166 3.305130 4.107509 33 H 3.269227 3.896045 7.443201 2.597141 2.072888 34 H 3.415774 2.314332 6.347022 3.356147 2.059651 35 H 4.385580 4.943076 6.933363 2.538685 5.199126 36 H 4.784625 3.886552 5.443211 3.111495 5.176061 37 H 3.822164 4.584079 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865799 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185411 6.699326 44 H 8.004504 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676108 12.666106 7.030078 7.904694 46 H 4.910273 7.487800 10.185457 4.056392 6.159546 47 H 6.775011 10.844653 14.532180 8.507410 9.611304 48 H 7.118726 9.942338 12.448703 6.294202 8.254993 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963201 2.254247 0.000000 9 N 7.613806 10.723466 12.710796 0.000000 10 C 3.236537 2.974447 4.501665 10.401255 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589695 2.429041 3.609086 10.457769 1.547261 13 C 4.676622 3.424646 4.417045 11.843391 1.535092 14 C 3.025818 5.383727 7.030213 10.099181 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941580 2.577641 17 C 5.505028 3.702887 4.731615 12.238666 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856085 5.240383 5.256581 14.238100 3.867873 20 C 6.840059 4.732490 5.278710 13.591580 3.844895 21 C 6.059752 2.198949 1.324540 12.302134 3.606845 22 C 2.315221 6.470648 7.940424 7.774370 4.816265 23 C 7.400056 5.387968 5.502784 14.510718 4.332961 24 C 2.454967 6.712601 8.607652 5.395741 5.558477 25 C 6.399521 1.323683 1.353564 11.759062 4.127519 26 C 3.746239 7.842367 9.618872 4.833166 6.829478 27 C 2.831108 6.586630 8.664909 4.833638 5.645444 28 C 4.880870 8.714127 10.557250 3.511224 7.934497 29 C 4.216773 7.598311 9.692172 3.511352 6.936907 30 C 5.074218 8.609373 10.595648 2.591960 7.986453 31 C 6.468753 9.746037 11.737766 1.163423 9.305568 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970875 2.734713 4.159713 9.485874 2.161044 34 H 4.074956 3.303581 3.919787 11.141783 2.194438 35 H 2.799475 5.293837 7.179041 9.319717 2.834256 36 H 4.064362 5.510670 6.987079 11.066634 2.768446 37 H 3.256430 6.387342 7.988725 10.133146 3.502421 38 H 3.794129 1.917405 4.051975 9.748867 1.934172 39 H 5.280011 3.544847 4.959306 11.540103 2.710778 40 H 7.586877 6.078516 5.815610 15.075747 4.730490 41 H 7.581910 5.305511 5.861628 14.001732 4.714329 42 H 6.413341 3.228129 2.153288 12.907870 4.017075 43 H 3.359356 7.332400 8.683960 7.746090 5.836166 44 H 7.100663 2.103225 2.150503 11.919379 4.961067 45 H 4.111276 8.209235 9.820607 5.633536 7.105767 46 H 2.449960 5.903316 8.063267 5.652172 4.887378 47 H 5.847372 9.634409 11.394766 3.494536 8.903746 48 H 4.845005 7.779935 9.937704 3.494976 7.277158 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585574 7.055354 5.333667 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688183 8.337502 6.627286 4.732190 27 C 5.224456 5.883594 7.089635 5.357430 4.124226 28 C 7.366641 7.826866 9.445988 7.699120 5.980001 29 C 6.587400 7.148828 8.359958 6.632376 5.509919 30 C 7.549445 8.033878 9.461543 7.706460 6.310486 31 C 8.923874 9.358650 10.762273 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465530 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831432 8.593221 6.950190 4.863821 46 H 4.571834 5.323607 6.260974 4.575017 3.717459 47 H 8.306026 8.709640 10.421898 8.682954 6.876285 48 H 7.049860 7.605347 8.620287 6.947996 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828982 4.544743 4.997704 22 C 6.662968 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810363 1.470278 9.276802 9.178480 25 C 4.912884 4.341653 7.251664 5.585755 5.076140 26 C 9.126866 9.157731 2.511187 10.493890 10.524524 27 C 8.144116 7.609801 2.482893 9.442480 8.977623 28 C 10.326905 10.156530 3.780587 11.685775 11.535622 29 C 9.465714 8.779349 3.762906 10.747298 10.136999 30 C 10.484849 9.992763 4.273870 11.806907 11.365620 31 C 11.831720 11.212118 5.702387 13.139238 12.575105 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749080 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347814 4.128542 3.849187 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103968 4.406801 5.371745 43 H 7.581781 8.340967 2.220628 8.923813 9.593778 44 H 5.799100 4.891736 7.954053 6.368646 5.532802 45 H 9.238808 9.539186 2.745819 10.610355 10.881964 46 H 7.395879 6.665379 2.671192 8.646760 8.018306 47 H 11.250409 11.179502 4.655670 12.619090 12.558319 48 H 9.814877 8.872296 4.630204 11.040463 10.194960 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826006 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632855 7.949309 0.000000 26 C 8.828431 3.025232 11.105840 1.403814 9.022539 27 C 8.041580 3.778205 9.785984 1.403238 7.817375 28 C 9.876129 4.409237 12.213817 2.425990 9.857288 29 C 9.176648 4.960038 11.021591 2.426899 8.762327 30 C 10.039323 5.218966 12.181360 2.803782 9.743138 31 C 11.268926 6.623843 13.453288 4.232318 10.823907 32 H 4.950249 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824631 6.131946 4.666669 3.871360 34 H 2.646680 4.615634 5.107841 6.067942 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634392 5.932516 5.354972 7.593357 38 H 3.677002 5.670895 5.123913 5.636890 3.138651 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990762 6.337128 41 H 5.779085 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945254 5.176474 8.215612 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471008 44 H 3.136871 8.480022 6.223237 8.510757 1.081498 45 H 8.942380 2.727345 11.341559 2.165877 9.362318 46 H 7.479887 4.044897 8.891456 2.147419 7.155975 47 H 10.703483 5.067724 13.198257 3.408812 10.743206 48 H 9.535007 5.902241 11.182555 3.410022 8.901824 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707902 5.028307 6.822350 6.262808 7.067326 34 H 7.066006 6.564291 8.294463 7.870181 8.655771 35 H 6.256888 4.668153 7.194353 5.858266 7.028496 36 H 7.707901 6.349603 8.765011 7.592258 8.719507 37 H 6.543160 5.512454 7.634144 6.767558 7.736769 38 H 6.934135 5.335466 7.797967 6.410969 7.574404 39 H 8.812263 7.056624 9.703353 8.133866 9.406226 40 H 11.149391 10.263999 12.389973 11.596255 12.600456 41 H 11.223372 9.518526 12.161474 10.600356 11.882890 42 H 9.150937 8.588396 10.278325 9.779121 10.570100 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581281 8.231382 10.303971 9.056092 10.066707 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387485 3.251306 0.000000 34 H 10.019276 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044177 2.473664 4.855104 4.877537 1.774104 38 H 8.744737 4.034321 2.601602 3.461029 3.493568 39 H 10.556959 4.320249 4.530260 4.581015 3.546730 40 H 13.959453 4.494255 6.149639 4.650774 6.436857 41 H 13.029529 5.807204 6.601972 6.115737 5.556074 42 H 11.845465 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666865 5.398418 5.927471 44 H 11.051074 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863144 7.048866 6.739108 46 H 4.596371 5.574225 4.594995 6.094903 3.779711 47 H 2.676302 8.956377 7.684080 9.112670 8.223831 48 H 2.676193 8.049180 6.786253 8.418470 6.057720 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357645 4.703173 43 H 6.815520 5.592636 6.667336 8.347184 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155292 45 H 8.033944 6.786140 7.429886 9.305712 11.177199 46 H 5.498501 4.863218 4.476328 6.057105 9.519911 47 H 9.759724 8.564834 8.809387 10.753045 13.285380 48 H 7.824549 7.156764 6.530049 8.121797 11.946774 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485545 7.610398 0.000000 44 H 5.806056 4.167960 9.290783 0.000000 45 H 11.653425 9.142848 2.248908 10.002674 0.000000 46 H 8.511183 8.086821 4.799164 7.546933 4.298550 47 H 13.206598 11.058696 4.699854 11.195293 2.451375 48 H 10.553500 10.223791 6.348142 9.081295 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798393949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3443 3168. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000226 -0.000003234 -0.000001892 2 9 0.000000281 -0.000002303 -0.000000792 3 9 -0.000000181 0.000001452 -0.000000260 4 8 -0.000000196 0.000001492 0.000000634 5 7 -0.000000012 -0.000000991 0.000002921 6 7 0.000000125 -0.000000326 -0.000001028 7 7 -0.000000162 0.000000387 0.000003768 8 7 -0.000000093 -0.000001118 0.000005264 9 7 -0.000000311 0.000002378 0.000000025 10 6 -0.000000014 0.000000089 0.000000049 11 6 0.000000098 -0.000000411 -0.000001618 12 6 0.000000139 -0.000001360 0.000001298 13 6 -0.000000063 0.000000431 -0.000000002 14 6 -0.000000027 0.000001114 -0.000002860 15 6 0.000000481 -0.000000916 -0.000001941 16 6 0.000000137 -0.000000744 -0.000000446 17 6 -0.000000236 0.000002016 0.000000340 18 6 0.000000017 -0.000001141 -0.000001967 19 6 0.000000068 -0.000000462 -0.000000505 20 6 -0.000000268 0.000002385 0.000000237 21 6 0.000000092 -0.000001879 0.000003851 22 6 0.000000518 -0.000002775 -0.000001896 23 6 -0.000000124 0.000001127 -0.000000176 24 6 0.000000073 -0.000000474 -0.000001129 25 6 -0.000000147 0.000000254 0.000005102 26 6 0.000000008 -0.000001415 -0.000001312 27 6 -0.000000159 0.000001165 -0.000000532 28 6 0.000000116 -0.000000726 -0.000000715 29 6 -0.000000469 0.000001931 -0.000000542 30 6 -0.000000214 0.000000988 -0.000000531 31 6 0.000000133 0.000001872 -0.000000376 32 1 0.000000222 -0.000001351 -0.000002141 33 1 0.000000117 -0.000001498 0.000001439 34 1 0.000000257 -0.000002499 0.000000881 35 1 -0.000000167 0.000002066 -0.000002435 36 1 -0.000000082 0.000001583 -0.000002921 37 1 0.000000052 0.000000729 -0.000004112 38 1 -0.000000234 0.000001535 0.000001803 39 1 -0.000000378 0.000002966 0.000000648 40 1 0.000000189 -0.000001426 -0.000000853 41 1 -0.000000438 0.000003603 0.000000515 42 1 0.000000235 -0.000003029 0.000003424 43 1 0.000000551 -0.000003842 -0.000001906 44 1 -0.000000344 0.000001207 0.000006077 45 1 0.000000395 -0.000002679 -0.000001580 46 1 -0.000000136 0.000001938 -0.000000629 47 1 0.000000261 -0.000001374 -0.000001038 48 1 -0.000000335 0.000003265 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000051 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 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.14260650D-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: 0.44751 0.55249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 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-0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000009 0.000004 NO Predicted change in Energy=-2.717169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712710 2.562060 2 9 0 -3.569347 -1.145715 1.730538 3 9 0 -7.009915 -1.112725 -1.440177 4 8 0 -0.873815 0.292693 -1.257328 5 7 0 -2.132561 2.040587 0.733027 6 7 0 1.550754 -1.017043 0.228923 7 7 0 -1.825371 2.744015 -0.379300 8 7 0 -3.487095 3.761019 0.754722 9 7 0 8.663329 0.924537 -1.671497 10 6 0 -1.561681 -0.208903 -0.138294 11 6 0 -0.886403 -1.561303 0.255639 12 6 0 -1.439523 0.801501 1.027116 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805044 -2.512136 -0.941747 15 6 0 0.478818 -1.382248 0.865502 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519360 -0.240502 -1.770141 18 6 0 2.652608 -0.967572 1.054377 19 6 0 -5.304028 -1.136682 0.169132 20 6 0 -4.850816 -0.454923 -2.114222 21 6 0 -3.124134 2.658671 1.393073 22 6 0 2.404562 -1.314493 2.360303 23 6 0 -5.722119 -0.899998 -1.132124 24 6 0 3.949586 -0.565400 0.490619 25 6 0 -2.667983 3.763307 -0.322861 26 6 0 5.112983 -0.515813 1.274675 27 6 0 4.036580 -0.219750 -0.866597 28 6 0 6.325377 -0.133903 0.724830 29 6 0 5.244014 0.163759 -1.428397 30 6 0 6.398416 0.209053 -0.633947 31 6 0 7.646703 0.603384 -1.205787 32 1 0 -1.526324 -2.011767 1.020298 33 1 0 -0.381747 1.026960 1.184774 34 1 0 -1.860924 0.400211 1.948569 35 1 0 -0.152376 -2.098500 -1.711914 36 1 0 -1.796670 -2.676626 -1.370940 37 1 0 -0.403202 -3.478136 -0.625113 38 1 0 -1.073603 1.247775 -1.313407 39 1 0 -2.815778 0.099182 -2.521703 40 1 0 -5.988854 -1.485968 0.932585 41 1 0 -5.210548 -0.283228 -3.122443 42 1 0 -3.537381 2.281080 2.318020 43 1 0 3.087670 -1.359718 3.196369 44 1 0 -2.682489 4.530210 -1.085283 45 1 0 5.078452 -0.778220 2.326754 46 1 0 3.139414 -0.256306 -1.473940 47 1 0 7.217705 -0.099696 1.340629 48 1 0 5.299208 0.428922 -2.478909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074695 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337306 8.722391 3.130955 4.813526 7 N 5.929262 4.756350 6.548237 2.772250 1.351461 8 N 7.155207 5.003501 6.401658 4.786112 2.189776 9 N 9.352503 12.864608 15.806787 9.567020 11.116588 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671444 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080390 6.380220 2.823364 5.029360 15 C 1.749877 4.146309 7.840276 3.023483 4.307279 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659567 18 C 2.537944 6.261122 9.980392 4.400898 5.661283 19 C 6.536954 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958094 3.845185 6.111467 4.205522 1.341979 22 C 1.711924 6.009382 10.154641 5.139850 5.872825 23 C 7.497999 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642547 11.141733 5.201619 6.621363 25 C 7.071414 5.396980 6.623931 4.017142 2.090296 26 C 4.702048 8.717077 12.437499 6.550303 7.702367 27 C 4.977345 8.090281 11.097363 4.952499 6.762117 28 C 6.077176 9.997039 13.545308 7.479258 8.732994 29 C 6.294781 9.453514 12.320241 6.121578 7.912528 30 C 6.766916 10.333561 13.497424 7.299379 8.831800 31 C 8.191442 11.725234 14.758605 8.526336 10.072663 32 H 2.767059 2.329899 6.077169 3.305130 4.107509 33 H 3.269219 3.896046 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943073 6.933357 2.538686 5.199127 36 H 4.784628 3.886546 5.443207 3.111499 5.176061 37 H 3.822170 4.584076 7.064570 3.852314 5.940668 38 H 5.207307 4.606857 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938582 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865796 3.476936 6.140070 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185405 6.699324 44 H 8.004496 6.397772 7.120062 4.610580 3.131596 45 H 4.432605 8.676115 12.666108 7.030077 7.904704 46 H 4.910274 7.487804 10.185454 4.056393 6.159557 47 H 6.775011 10.844661 14.532181 8.507411 9.611320 48 H 7.118726 9.942343 12.448700 6.294205 8.255009 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723483 12.710821 0.000000 10 C 3.236540 2.974448 4.501664 10.401261 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589703 2.429041 3.609086 10.457784 1.547261 13 C 4.676623 3.424648 4.417044 11.843394 1.535092 14 C 3.025815 5.383729 7.030212 10.099175 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317972 4.703920 12.941584 2.577641 17 C 5.505027 3.702888 4.731612 12.238666 2.548810 18 C 1.377644 5.990292 7.755342 6.865801 4.445028 19 C 6.856086 5.240385 5.256580 14.238103 3.867873 20 C 6.840058 4.732491 5.278706 13.591579 3.844895 21 C 6.059760 2.198949 1.324540 12.302158 3.606844 22 C 2.315221 6.470644 7.940424 7.774370 4.816264 23 C 7.400056 5.387970 5.502781 14.510719 4.332961 24 C 2.454967 6.712609 8.607664 5.395741 5.558479 25 C 6.399527 1.323683 1.353564 11.759084 4.127519 26 C 3.746239 7.842376 9.618887 4.833166 6.829481 27 C 2.831108 6.586640 8.664923 4.833638 5.645448 28 C 4.880870 8.714138 10.557269 3.511224 7.934501 29 C 4.216773 7.598324 9.692191 3.511352 6.936911 30 C 5.074218 8.609387 10.595669 2.591960 7.986458 31 C 6.468753 9.746054 11.737790 1.163423 9.305573 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970885 2.734712 4.159713 9.485893 2.161044 34 H 4.074965 3.303581 3.919787 11.141799 2.194438 35 H 2.799473 5.293839 7.179040 9.319712 2.834255 36 H 4.064360 5.510673 6.987078 11.066629 2.768446 37 H 3.256424 6.387343 7.988724 10.133135 3.502421 38 H 3.794131 1.917406 4.051975 9.748874 1.934172 39 H 5.280009 3.544847 4.959302 11.540102 2.710778 40 H 7.586878 6.078519 5.815609 15.075750 4.730490 41 H 7.581909 5.305512 5.861624 14.001729 4.714329 42 H 6.413350 3.228129 2.153288 12.907896 4.017074 43 H 3.359356 7.332394 8.683958 7.746090 5.836164 44 H 7.100668 2.103225 2.150503 11.919400 4.961067 45 H 4.111276 8.209241 9.820620 5.633536 7.105769 46 H 2.449960 5.903326 8.063279 5.652172 4.887382 47 H 5.847371 9.634421 11.394787 3.494536 8.903750 48 H 4.845005 7.779950 9.937724 3.494976 7.277163 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676288 4.458239 5.915310 4.280835 2.221034 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586045 6.197382 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585583 7.055355 5.333663 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174472 6.688193 8.337504 6.627282 4.732189 27 C 5.224456 5.883605 7.089636 5.357426 4.124226 28 C 7.366640 7.826879 9.445991 7.699116 5.980001 29 C 6.587400 7.148841 8.359960 6.632371 5.509919 30 C 7.549444 8.033891 9.461546 7.706455 6.310485 31 C 8.923874 9.358664 10.762277 9.011559 7.720851 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468852 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626690 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362565 6.831441 8.593223 6.950187 4.863820 46 H 4.571834 5.323617 6.260974 4.575013 3.717459 47 H 8.306026 8.709652 10.421901 8.682949 6.876284 48 H 7.049860 7.605360 8.620289 6.947991 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782932 4.308983 6.828990 4.544741 4.997701 22 C 6.662970 7.301156 1.373800 8.015934 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810362 1.470278 9.276804 9.178479 25 C 4.912885 4.341653 7.251667 5.585757 5.076140 26 C 9.126870 9.157731 2.511187 10.493894 10.524524 27 C 8.144118 7.609800 2.482893 9.442481 8.977621 28 C 10.326909 10.156530 3.780587 11.685779 11.535621 29 C 9.465717 8.779348 3.762906 10.747299 10.136997 30 C 10.484853 9.992763 4.273870 11.806910 11.365618 31 C 11.831724 11.212118 5.702388 13.139241 12.575103 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846054 4.098695 5.568029 4.993850 36 H 3.346530 3.010269 5.347813 4.128536 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716392 4.803307 7.103978 4.406797 5.371740 43 H 7.581783 8.340965 2.220628 8.923816 9.593778 44 H 5.799102 4.891736 7.954056 6.368649 5.532803 45 H 9.238813 9.539186 2.745819 10.610359 10.881964 46 H 7.395881 6.665377 2.671191 8.646760 8.018303 47 H 11.250414 11.179503 4.655670 12.619094 12.558319 48 H 9.814880 8.872295 4.630204 11.040463 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826019 2.538496 9.812601 0.000000 25 C 2.091106 7.662514 5.632856 7.949319 0.000000 26 C 8.828446 3.025231 11.105841 1.403814 9.022550 27 C 8.041595 3.778205 9.785983 1.403238 7.817388 28 C 9.876147 4.409236 12.213818 2.425990 9.857303 29 C 9.176666 4.960037 11.021590 2.426899 8.762343 30 C 10.039343 5.218966 12.181360 2.803782 9.743155 31 C 11.268949 6.623843 13.453289 4.232318 10.823927 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197899 3.824629 6.131946 4.666681 3.871360 34 H 2.646680 4.615637 5.107841 6.067953 4.137770 35 H 6.411160 4.871914 5.726657 4.901800 6.528287 36 H 6.153643 5.781689 4.315390 6.398604 6.582582 37 H 7.009775 4.634393 5.932515 5.354966 7.593358 38 H 3.677002 5.670890 5.123914 5.636891 3.138651 39 H 4.687381 7.285905 3.372849 7.435449 4.275811 40 H 5.059318 8.515704 2.162761 9.990765 6.337130 41 H 5.779081 9.440017 2.145572 9.850985 5.538659 42 H 1.081144 6.945258 5.176469 8.215627 3.150730 43 H 7.614843 1.080596 9.826473 2.948716 8.471003 44 H 3.136871 8.480017 6.223239 8.510765 1.081498 45 H 8.942394 2.727344 11.341561 2.165877 9.362328 46 H 7.479900 4.044897 8.891454 2.147419 7.155985 47 H 10.703503 5.067723 13.198259 3.408812 10.743221 48 H 9.535025 5.902241 11.182553 3.410022 8.901841 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521071 8.394646 33 H 5.707914 5.028322 6.822365 6.262824 7.067342 34 H 7.066018 6.564303 8.294477 7.870194 8.655786 35 H 6.256885 4.668149 7.194348 5.858261 7.028491 36 H 7.707898 6.349599 8.765007 7.592254 8.719503 37 H 6.543152 5.512446 7.634136 6.767549 7.736760 38 H 6.934136 5.335470 7.797971 6.410975 7.574409 39 H 8.812261 7.056621 9.703351 8.133864 9.406224 40 H 11.149395 10.264001 12.389978 11.596257 12.600460 41 H 11.223370 9.518522 12.161471 10.600352 11.882887 42 H 9.150955 8.588412 10.278346 9.779141 10.570121 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581290 8.231393 10.303985 9.056107 10.066724 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387503 3.251304 0.000000 34 H 10.019292 2.606010 1.778809 0.000000 35 H 8.269339 3.059451 4.267542 4.749930 0.000000 36 H 9.998151 2.496626 4.717015 4.526610 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744744 4.034321 2.601601 3.461029 3.493569 39 H 10.556957 4.320251 4.530259 4.581015 3.546728 40 H 13.959457 4.494256 6.149639 4.650775 6.436851 41 H 13.029526 5.807207 6.601972 6.115736 5.556070 42 H 11.845489 4.914975 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666862 5.398420 5.927473 44 H 11.051094 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863154 7.048878 6.739105 46 H 4.596371 5.574224 4.595009 6.094913 3.779708 47 H 2.676302 8.956376 7.684095 9.112684 8.223827 48 H 2.676193 8.049180 6.786270 8.418484 6.057715 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173003 4.713256 2.411310 0.000000 40 H 4.929331 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703170 43 H 6.815521 5.592638 6.667330 8.347181 9.355423 44 H 7.266688 8.339095 3.662640 4.659944 7.155295 45 H 8.033940 6.786133 7.429886 9.305710 11.177204 46 H 5.498498 4.863211 4.476331 6.057103 9.519912 47 H 9.759720 8.564825 8.809391 10.753043 13.285385 48 H 7.824545 7.156755 6.530056 8.121795 11.946775 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610401 0.000000 44 H 5.806056 4.167960 9.290776 0.000000 45 H 11.653424 9.142865 2.248908 10.002681 0.000000 46 H 8.511179 8.086834 4.799164 7.546943 4.298550 47 H 13.206596 11.058719 4.699853 11.195308 2.451375 48 H 10.553495 10.223811 6.348142 9.081312 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796216244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2052. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000581 -0.000003093 -0.000002228 2 9 0.000000304 -0.000002299 -0.000000788 3 9 -0.000000149 0.000001461 -0.000000242 4 8 -0.000000191 0.000001489 0.000000578 5 7 0.000000050 -0.000001044 0.000002945 6 7 0.000000053 -0.000000193 -0.000001541 7 7 -0.000000175 0.000000348 0.000003742 8 7 -0.000000022 -0.000001076 0.000005228 9 7 -0.000000272 0.000002396 0.000000014 10 6 -0.000000009 0.000000067 0.000000103 11 6 0.000000088 -0.000000347 -0.000001715 12 6 0.000000093 -0.000001340 0.000001313 13 6 -0.000000038 0.000000443 -0.000000022 14 6 -0.000000036 0.000001087 -0.000002859 15 6 -0.000000030 -0.000001167 -0.000001500 16 6 0.000000072 -0.000000772 -0.000000404 17 6 -0.000000245 0.000002004 0.000000315 18 6 0.000000268 -0.000001264 -0.000001127 19 6 0.000000080 -0.000000444 -0.000000533 20 6 -0.000000307 0.000002368 0.000000260 21 6 0.000000092 -0.000001848 0.000003806 22 6 0.000000342 -0.000002867 -0.000001808 23 6 -0.000000121 0.000001139 -0.000000179 24 6 0.000000125 -0.000000463 -0.000001134 25 6 -0.000000247 0.000000267 0.000005162 26 6 0.000000321 -0.000001364 -0.000001231 27 6 -0.000000075 0.000001239 -0.000000850 28 6 0.000000106 -0.000000620 -0.000001096 29 6 -0.000000048 0.000001969 -0.000000379 30 6 -0.000000062 0.000001029 -0.000000534 31 6 -0.000000381 0.000001718 -0.000000157 32 1 0.000000233 -0.000001340 -0.000002141 33 1 0.000000133 -0.000001500 0.000001431 34 1 0.000000263 -0.000002505 0.000000876 35 1 -0.000000152 0.000002084 -0.000002454 36 1 -0.000000091 0.000001591 -0.000002922 37 1 0.000000055 0.000000726 -0.000004103 38 1 -0.000000244 0.000001553 0.000001809 39 1 -0.000000359 0.000002958 0.000000635 40 1 0.000000194 -0.000001416 -0.000000859 41 1 -0.000000433 0.000003602 0.000000514 42 1 0.000000237 -0.000003025 0.000003443 43 1 0.000000473 -0.000003829 -0.000002067 44 1 -0.000000342 0.000001191 0.000006079 45 1 0.000000353 -0.000002682 -0.000001562 46 1 -0.000000250 0.000001910 -0.000000668 47 1 0.000000155 -0.000001379 -0.000001053 48 1 -0.000000390 0.000003238 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000034 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= -1.36D-12 DEPred=-2.72D-12 R= 5.02D-01 Trust test= 5.02D-01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.27788119D-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= 5.24893239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001326 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 -0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 -0.00000 -0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 -0.00000 -0.00000 1.39646 D8 3.11405 -0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00000 0.00000 -0.98100 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0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92506 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 0.00000 0.00000 0.00000 0.00000 -2.98928 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82388 D35 1.22381 0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89307 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04685 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 -0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 -0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92646 0.00000 0.00000 0.00001 0.00001 1.92647 D64 -1.24649 0.00000 0.00000 0.00001 0.00001 -1.24648 D65 -2.17325 0.00000 0.00000 0.00001 0.00001 -2.17324 D66 0.93699 0.00000 0.00000 0.00001 0.00001 0.93700 D67 -0.11122 0.00000 0.00000 0.00001 0.00001 -0.11121 D68 2.99902 0.00000 0.00000 0.00001 0.00001 2.99903 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12378 -0.00000 0.00000 -0.00001 -0.00001 -3.12379 D90 0.01809 -0.00000 0.00000 -0.00001 -0.00001 0.01809 D91 0.01641 -0.00000 0.00000 -0.00001 -0.00001 0.01641 D92 -3.12490 0.00000 0.00000 -0.00001 -0.00001 -3.12490 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000013 0.000004 NO Predicted change in Energy=-1.982418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712735 2.562053 2 9 0 -3.569343 -1.145706 1.730543 3 9 0 -7.009922 -1.112714 -1.440160 4 8 0 -0.873816 0.292682 -1.257338 5 7 0 -2.132548 2.040586 0.733018 6 7 0 1.550751 -1.017047 0.228922 7 7 0 -1.825362 2.744008 -0.379313 8 7 0 -3.487074 3.761025 0.754716 9 7 0 8.663320 0.924569 -1.671482 10 6 0 -1.561680 -0.208908 -0.138299 11 6 0 -0.886406 -1.561310 0.255634 12 6 0 -1.439514 0.801498 1.027107 13 6 0 -3.038334 -0.457156 -0.476492 14 6 0 -0.805049 -2.512144 -0.941751 15 6 0 0.478815 -1.382259 0.865498 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519365 -0.240507 -1.770140 18 6 0 2.652605 -0.967581 1.054376 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850822 -0.454923 -2.114215 21 6 0 -3.124114 2.658677 1.393069 22 6 0 2.404560 -1.314514 2.360300 23 6 0 -5.722124 -0.899991 -1.132112 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667969 3.763304 -0.322873 26 6 0 5.112978 -0.515812 1.274678 27 6 0 4.036577 -0.219745 -0.866593 28 6 0 6.325371 -0.133893 0.724837 29 6 0 5.244009 0.163772 -1.428390 30 6 0 6.398410 0.209069 -0.633939 31 6 0 7.646695 0.603409 -1.205775 32 1 0 -1.526328 -2.011772 1.020293 33 1 0 -0.381736 1.026953 1.184760 34 1 0 -1.860913 0.400212 1.948563 35 1 0 -0.152378 -2.098511 -1.711918 36 1 0 -1.796675 -2.676630 -1.370945 37 1 0 -0.403211 -3.478145 -0.625116 38 1 0 -1.073603 1.247764 -1.313418 39 1 0 -2.815784 0.099172 -2.521706 40 1 0 -5.988855 -1.485952 0.932600 41 1 0 -5.210558 -0.283231 -3.122435 42 1 0 -3.537356 2.281092 2.318020 43 1 0 3.087668 -1.359746 3.196364 44 1 0 -2.682477 4.530204 -1.085297 45 1 0 5.078448 -0.778223 2.326756 46 1 0 3.139411 -0.256304 -1.473937 47 1 0 7.217698 -0.099684 1.340636 48 1 0 5.299203 0.428940 -2.478901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074705 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130956 4.813515 7 N 5.929274 4.756347 6.548233 2.772249 1.351461 8 N 7.155216 5.003500 6.401662 4.786113 2.189777 9 N 9.352502 12.864597 15.806788 9.567014 11.116559 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009376 10.154639 5.139857 5.872827 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642539 11.141733 5.201619 6.621347 25 C 7.071426 5.396978 6.623930 4.017141 2.090296 26 C 4.702048 8.717068 12.437498 6.550303 7.702351 27 C 4.977345 8.090274 11.097365 4.952496 6.762097 28 C 6.077176 9.997028 13.545307 7.479257 8.732973 29 C 6.294781 9.453506 12.320244 6.121574 7.912504 30 C 6.766916 10.333551 13.497424 7.299376 8.831776 31 C 8.191442 11.725224 14.758606 8.526331 10.072636 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314331 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886555 5.443213 3.111493 5.176061 37 H 3.822162 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453329 42 H 5.865802 3.476938 6.140077 4.881741 2.131563 43 H 2.446002 6.819842 11.113942 6.185413 6.699328 44 H 8.004509 6.397769 7.120059 4.610580 3.131596 45 H 4.432606 8.676105 12.666106 7.030079 7.904691 46 H 4.910273 7.487797 10.185458 4.056390 6.159538 47 H 6.775012 10.844650 14.532179 8.507410 9.611298 48 H 7.118726 9.942335 12.448704 6.294199 8.254983 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723456 12.710783 0.000000 10 C 3.236536 2.974446 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589692 2.429041 3.609086 10.457761 1.547261 13 C 4.676621 3.424646 4.417046 11.843389 1.535092 14 C 3.025819 5.383726 7.030214 10.099184 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558903 16 C 5.525702 4.317969 4.703921 12.941577 2.577641 17 C 5.505028 3.702887 4.731616 12.238666 2.548810 18 C 1.377645 5.990288 7.755332 6.865801 4.445027 19 C 6.856084 5.240382 5.256582 14.238099 3.867873 20 C 6.840059 4.732489 5.278711 13.591580 3.844895 21 C 6.059748 2.198949 1.324540 12.302122 3.606845 22 C 2.315221 6.470651 7.940425 7.774370 4.816266 23 C 7.400056 5.387967 5.502785 14.510718 4.332961 24 C 2.454967 6.712598 8.607646 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759051 4.127519 26 C 3.746239 7.842364 9.618866 4.833165 6.829477 27 C 2.831108 6.586623 8.664900 4.833638 5.645442 28 C 4.880870 8.714122 10.557242 3.511223 7.934495 29 C 4.216773 7.598302 9.692162 3.511351 6.936904 30 C 5.074218 8.609366 10.595638 2.591960 7.986451 31 C 6.468753 9.746029 11.737755 1.163423 9.305565 32 H 3.329289 4.966464 6.102478 10.940598 2.143339 33 H 2.970870 2.734714 4.159713 9.485865 2.161044 34 H 4.074953 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293836 7.179042 9.319720 2.834256 36 H 4.064364 5.510669 6.987080 11.066637 2.768445 37 H 3.256433 6.387341 7.988725 10.133152 3.502421 38 H 3.794129 1.917405 4.051975 9.748863 1.934172 39 H 5.280011 3.544847 4.959308 11.540103 2.710778 40 H 7.586876 6.078515 5.815610 15.075745 4.730490 41 H 7.581911 5.305511 5.861630 14.001733 4.714329 42 H 6.413337 3.228129 2.153288 12.907857 4.017076 43 H 3.359356 7.332403 8.683961 7.746090 5.836167 44 H 7.100661 2.103225 2.150503 11.919367 4.961067 45 H 4.111276 8.209234 9.820603 5.633535 7.105767 46 H 2.449960 5.903308 8.063258 5.652172 4.887375 47 H 5.847372 9.634405 11.394759 3.494535 8.903744 48 H 4.845005 7.779925 9.937692 3.494976 7.277155 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458231 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585570 7.055353 5.333669 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688179 8.337501 6.627288 4.732190 27 C 5.224457 5.883588 7.089634 5.357432 4.124226 28 C 7.366641 7.826861 9.445987 7.699122 5.980001 29 C 6.587400 7.148821 8.359957 6.632379 5.509919 30 C 7.549445 8.033871 9.461542 7.706463 6.310486 31 C 8.923874 9.358642 10.762272 9.011568 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626686 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490802 4.462114 5.036968 7.289719 6.982592 45 H 6.362566 6.831429 8.593220 6.950191 4.863821 46 H 4.571834 5.323600 6.260972 4.575020 3.717459 47 H 8.306026 8.709635 10.421897 8.682956 6.876285 48 H 7.049860 7.605339 8.620286 6.947999 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828979 4.544744 4.997706 22 C 6.662967 7.301158 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810363 1.470278 9.276800 9.178480 25 C 4.912884 4.341654 7.251662 5.585755 5.076140 26 C 9.126864 9.157732 2.511187 10.493889 10.524525 27 C 8.144114 7.609801 2.482893 9.442480 8.977624 28 C 10.326903 10.156530 3.780587 11.685774 11.535622 29 C 9.465713 8.779349 3.762906 10.747297 10.137000 30 C 10.484848 9.992763 4.273870 11.806906 11.365620 31 C 11.831717 11.212118 5.702387 13.139236 12.575105 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800237 4.169340 5.116344 35 H 4.550025 3.846058 4.098697 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637218 4.296701 5.489204 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803315 7.103964 4.406803 5.371748 43 H 7.581780 8.340968 2.220628 8.923812 9.593778 44 H 5.799099 4.891736 7.954052 6.368645 5.532802 45 H 9.238807 9.539186 2.745819 10.610354 10.881965 46 H 7.395878 6.665379 2.671192 8.646759 8.018306 47 H 11.250407 11.179502 4.655670 12.619088 12.558319 48 H 9.814876 8.872296 4.630204 11.040462 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.826000 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632855 7.949305 0.000000 26 C 8.828425 3.025232 11.105839 1.403814 9.022535 27 C 8.041572 3.778206 9.785984 1.403238 7.817368 28 C 9.876121 4.409237 12.213816 2.425990 9.857282 29 C 9.176638 4.960038 11.021591 2.426899 8.762317 30 C 10.039313 5.218966 12.181360 2.803782 9.743129 31 C 11.268915 6.623843 13.453288 4.232318 10.823897 32 H 4.950250 4.211136 4.844957 5.688422 6.038124 33 H 3.197898 3.824632 6.131946 4.666663 3.871361 34 H 2.646680 4.615633 5.107841 6.067937 4.137770 35 H 6.411162 4.871913 5.726665 4.901804 6.528286 36 H 6.153647 5.781689 4.315395 6.398609 6.582580 37 H 7.009777 4.634391 5.932517 5.354975 7.593357 38 H 3.677002 5.670898 5.123912 5.636889 3.138650 39 H 4.687387 7.285909 3.372849 7.435452 4.275813 40 H 5.059320 8.515699 2.162760 9.990760 6.337128 41 H 5.779087 9.440018 2.145572 9.850989 5.538660 42 H 1.081144 6.945253 5.176477 8.215605 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223237 8.510754 1.081498 45 H 8.942375 2.727345 11.341559 2.165877 9.362317 46 H 7.479879 4.044897 8.891456 2.147419 7.155967 47 H 10.703475 5.067724 13.198257 3.408812 10.743200 48 H 9.534996 5.902241 11.182555 3.410022 8.901812 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707897 5.028300 6.822344 6.262799 7.067318 34 H 7.066001 6.564285 8.294457 7.870174 8.655765 35 H 6.256890 4.668156 7.194354 5.858269 7.028498 36 H 7.707903 6.349605 8.765013 7.592261 8.719510 37 H 6.543163 5.512459 7.634148 6.767564 7.736774 38 H 6.934135 5.335463 7.797966 6.410966 7.574401 39 H 8.812264 7.056624 9.703354 8.133866 9.406227 40 H 11.149389 10.263998 12.389971 11.596254 12.600455 41 H 11.223373 9.518527 12.161475 10.600358 11.882891 42 H 9.150930 8.588388 10.278316 9.779111 10.570089 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581277 8.231374 10.303966 9.056082 10.066699 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387476 3.251306 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267537 4.749929 0.000000 36 H 9.998159 2.496627 4.717013 4.526612 1.776005 37 H 9.044183 2.473664 4.855103 4.877538 1.774104 38 H 8.744734 4.034321 2.601602 3.461029 3.493567 39 H 10.556959 4.320247 4.530260 4.581016 3.546730 40 H 13.959452 4.494254 6.149639 4.650774 6.436859 41 H 13.029531 5.807203 6.601972 6.115737 5.556076 42 H 11.845453 4.914978 3.579816 2.546502 6.846853 43 H 6.634571 5.142897 4.666867 5.398418 5.927470 44 H 11.051064 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863141 7.048863 6.739109 46 H 4.596370 5.574225 4.594986 6.094896 3.779715 47 H 2.676302 8.956377 7.684075 9.112664 8.223832 48 H 2.676193 8.049180 6.786243 8.418463 6.057723 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172997 4.713254 2.411310 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300650 42 H 6.420081 7.187053 4.508347 5.357647 4.703175 43 H 6.815520 5.592635 6.667340 8.347186 9.355417 44 H 7.266684 8.339094 3.662640 4.659945 7.155291 45 H 8.033945 6.786142 7.429887 9.305713 11.177197 46 H 5.498503 4.863223 4.476323 6.057106 9.519911 47 H 9.759726 8.564837 8.809386 10.753046 13.285378 48 H 7.824552 7.156770 6.530043 8.121797 11.946773 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485546 7.610397 0.000000 44 H 5.806056 4.167960 9.290787 0.000000 45 H 11.653426 9.142842 2.248909 10.002672 0.000000 46 H 8.511184 8.086813 4.799164 7.546925 4.298550 47 H 13.206599 11.058687 4.699854 11.195288 2.451375 48 H 10.553502 10.223780 6.348143 9.081283 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799342892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2814 2624. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000572 -0.000003091 -0.000002163 2 9 0.000000272 -0.000002303 -0.000000819 3 9 -0.000000153 0.000001457 -0.000000254 4 8 -0.000000196 0.000001475 0.000000615 5 7 0.000000062 -0.000001040 0.000002848 6 7 0.000000069 -0.000000207 -0.000001617 7 7 -0.000000188 0.000000419 0.000003781 8 7 -0.000000045 -0.000001100 0.000005161 9 7 -0.000000298 0.000002384 0.000000024 10 6 0.000000011 0.000000134 0.000000024 11 6 0.000000169 -0.000000416 -0.000001693 12 6 0.000000119 -0.000001333 0.000001299 13 6 -0.000000032 0.000000420 0.000000043 14 6 -0.000000042 0.000001088 -0.000002857 15 6 -0.000000003 -0.000001118 -0.000001450 16 6 0.000000107 -0.000000770 -0.000000358 17 6 -0.000000300 0.000002026 0.000000244 18 6 0.000000341 -0.000001274 -0.000001120 19 6 0.000000058 -0.000000455 -0.000000539 20 6 -0.000000281 0.000002377 0.000000261 21 6 0.000000038 -0.000001851 0.000003900 22 6 0.000000237 -0.000002833 -0.000001882 23 6 -0.000000115 0.000001126 -0.000000186 24 6 0.000000066 -0.000000468 -0.000001164 25 6 -0.000000177 0.000000251 0.000005161 26 6 0.000000295 -0.000001373 -0.000001196 27 6 -0.000000118 0.000001231 -0.000000805 28 6 0.000000096 -0.000000649 -0.000001004 29 6 -0.000000135 0.000001968 -0.000000443 30 6 -0.000000132 0.000000992 -0.000000505 31 6 -0.000000176 0.000001775 -0.000000251 32 1 0.000000232 -0.000001342 -0.000002142 33 1 0.000000142 -0.000001500 0.000001443 34 1 0.000000247 -0.000002511 0.000000894 35 1 -0.000000152 0.000002079 -0.000002460 36 1 -0.000000084 0.000001588 -0.000002919 37 1 0.000000054 0.000000730 -0.000004108 38 1 -0.000000243 0.000001549 0.000001814 39 1 -0.000000366 0.000002976 0.000000651 40 1 0.000000197 -0.000001427 -0.000000850 41 1 -0.000000429 0.000003604 0.000000527 42 1 0.000000221 -0.000003052 0.000003455 43 1 0.000000489 -0.000003818 -0.000002049 44 1 -0.000000337 0.000001192 0.000006088 45 1 0.000000345 -0.000002679 -0.000001588 46 1 -0.000000229 0.000001919 -0.000000666 47 1 0.000000187 -0.000001383 -0.000001034 48 1 -0.000000394 0.000003232 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 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= 1.36D-12 DEPred=-1.98D-12 R=-6.88D-01 Trust test=-6.88D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.55450664D-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= 5.24893238D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003679 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 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2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 0.00000 0.00000 -2.80517 D6 -0.72592 0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 -0.00001 -0.00001 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D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.306528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712687 2.562061 2 9 0 -3.569350 -1.145731 1.730529 3 9 0 -7.009909 -1.112733 -1.440195 4 8 0 -0.873815 0.292711 -1.257318 5 7 0 -2.132576 2.040586 0.733044 6 7 0 1.550758 -1.017039 0.228920 7 7 0 -1.825384 2.744024 -0.379276 8 7 0 -3.487120 3.761011 0.754744 9 7 0 8.663343 0.924492 -1.671511 10 6 0 -1.561683 -0.208895 -0.138289 11 6 0 -0.886400 -1.561295 0.255637 12 6 0 -1.439533 0.801502 1.027127 13 6 0 -3.038333 -0.457152 -0.476495 14 6 0 -0.805037 -2.512122 -0.941754 15 6 0 0.478820 -1.382238 0.865500 16 6 0 -3.969025 -0.908916 0.460803 17 6 0 -3.519357 -0.240491 -1.770142 18 6 0 2.652611 -0.967562 1.054375 19 6 0 -5.304026 -1.136694 0.169119 20 6 0 -4.850811 -0.454915 -2.114228 21 6 0 -3.124157 2.658659 1.393089 22 6 0 2.404562 -1.314472 2.360304 23 6 0 -5.722115 -0.900002 -1.132137 24 6 0 3.949591 -0.565399 0.490615 25 6 0 -2.668001 3.763311 -0.322834 26 6 0 5.112981 -0.515777 1.274679 27 6 0 4.036595 -0.219793 -0.866612 28 6 0 6.325378 -0.133879 0.724832 29 6 0 5.244032 0.163703 -1.428414 30 6 0 6.398426 0.209031 -0.633956 31 6 0 7.646715 0.603349 -1.205799 32 1 0 -1.526319 -2.011765 1.020293 33 1 0 -0.381759 1.026965 1.184790 34 1 0 -1.860936 0.400204 1.948576 35 1 0 -0.152371 -2.098480 -1.711919 36 1 0 -1.796662 -2.676614 -1.370947 37 1 0 -0.403191 -3.478122 -0.625124 38 1 0 -1.073607 1.247792 -1.313391 39 1 0 -2.815775 0.099203 -2.521700 40 1 0 -5.988853 -1.485990 0.932567 41 1 0 -5.210542 -0.283214 -3.122449 42 1 0 -3.537406 2.281060 2.318031 43 1 0 3.087669 -1.359694 3.196370 44 1 0 -2.682507 4.530220 -1.085250 45 1 0 5.078442 -0.778146 2.326768 46 1 0 3.139434 -0.256376 -1.473961 47 1 0 7.217700 -0.099645 1.340637 48 1 0 5.299232 0.428831 -2.478934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753466 4.678892 0.000000 4 O 4.610002 4.273436 6.297647 0.000000 5 N 5.074680 3.634820 6.201191 2.932761 0.000000 6 N 2.562362 5.337311 8.722392 3.130958 4.813539 7 N 5.929246 4.756352 6.548238 2.772251 1.351461 8 N 7.155192 5.003502 6.401654 4.786112 2.189777 9 N 9.352502 12.864621 15.806791 9.567032 11.116628 10 C 3.860802 2.898425 5.674068 1.406057 2.478973 11 C 2.833096 3.089696 6.369805 2.393017 3.841149 12 C 3.671431 2.970288 6.386005 2.407820 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919259 14 C 3.916601 4.080386 6.380217 2.823366 5.029360 15 C 1.749877 4.146311 7.840276 3.023480 4.307280 16 C 5.229546 1.352045 3.591979 3.738472 3.485144 17 C 6.259289 3.616167 3.612980 2.747032 3.659565 18 C 2.537943 6.261128 9.980393 4.400897 5.661292 19 C 6.536955 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660825 21 C 5.958081 3.845185 6.111462 4.205522 1.341979 22 C 1.711923 6.009385 10.154642 5.139843 5.872820 23 C 7.497999 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642555 11.141735 5.201622 6.621381 25 C 7.071398 5.396982 6.623931 4.017142 2.090296 26 C 4.702048 8.717081 12.437498 6.550297 7.702367 27 C 4.977345 8.090296 11.097369 4.952519 6.762166 28 C 6.077176 9.997045 13.545308 7.479257 8.733003 29 C 6.294782 9.453530 12.320247 6.121599 7.912581 30 C 6.766916 10.333573 13.497427 7.299389 8.831833 31 C 8.191442 11.725247 14.758608 8.526347 10.072701 32 H 2.767061 2.329898 6.077172 3.305130 4.107507 33 H 3.269201 3.896046 7.443200 2.597141 2.072888 34 H 3.415759 2.314333 6.347021 3.356147 2.059651 35 H 4.385589 4.943069 6.933351 2.538688 5.199128 36 H 4.784633 3.886539 5.443203 3.111503 5.176060 37 H 3.822181 4.584072 7.064569 3.852315 5.940668 38 H 5.207295 4.606858 6.389667 0.977364 2.436767 39 H 6.469593 4.494351 4.497689 2.325363 3.850855 40 H 6.938584 2.570314 2.609957 5.841489 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453324 42 H 5.865784 3.476934 6.140062 4.881738 2.131563 43 H 2.446002 6.819851 11.113947 6.185398 6.699317 44 H 8.004479 6.397775 7.120064 4.610581 3.131595 45 H 4.432605 8.676113 12.666104 7.030063 7.904682 46 H 4.910275 7.487823 10.185463 4.056427 6.159627 47 H 6.775011 10.844664 14.532179 8.507405 9.611317 48 H 7.118726 9.942363 12.448709 6.294235 8.255079 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963222 2.254247 0.000000 9 N 7.613807 10.723524 12.710874 0.000000 10 C 3.236545 2.974449 4.501663 10.401274 0.000000 11 C 2.497332 4.452031 5.944728 10.054384 1.562104 12 C 3.589716 2.429041 3.609086 10.457814 1.547261 13 C 4.676626 3.424649 4.417042 11.843404 1.535092 14 C 3.025809 5.383731 7.030211 10.099163 2.554001 15 C 1.299098 4.887214 6.495688 8.873773 2.558902 16 C 5.525709 4.317974 4.703919 12.941595 2.577641 17 C 5.505029 3.702889 4.731607 12.238673 2.548810 18 C 1.377645 5.990297 7.755352 6.865801 4.445031 19 C 6.856089 5.240387 5.256579 14.238111 3.867873 20 C 6.840059 4.732492 5.278701 13.591583 3.844895 21 C 6.059775 2.198949 1.324540 12.302206 3.606843 22 C 2.315221 6.470636 7.940420 7.774370 4.816261 23 C 7.400057 5.387972 5.502778 14.510724 4.332961 24 C 2.454968 6.712624 8.607686 5.395741 5.558486 25 C 6.399539 1.323683 1.353564 11.759132 4.127520 26 C 3.746239 7.842370 9.618887 4.833165 6.829480 27 C 2.831109 6.586691 8.664980 4.833638 5.645466 28 C 4.880871 8.714143 10.557281 3.511223 7.934503 29 C 4.216774 7.598380 9.692256 3.511351 6.936931 30 C 5.074218 8.609419 10.595710 2.591960 7.986469 31 C 6.468754 9.746091 11.737838 1.163423 9.305585 32 H 3.329287 4.966464 6.102475 10.940596 2.143339 33 H 2.970902 2.734711 4.159713 9.485928 2.161044 34 H 4.074978 3.303581 3.919787 11.141829 2.194438 35 H 2.799468 5.293841 7.179040 9.319700 2.834255 36 H 4.064356 5.510677 6.987076 11.066618 2.768447 37 H 3.256415 6.387345 7.988723 10.133113 3.502421 38 H 3.794136 1.917407 4.051975 9.748896 1.934172 39 H 5.280010 3.544846 4.959297 11.540107 2.710778 40 H 7.586881 6.078522 5.815609 15.075759 4.730490 41 H 7.581909 5.305512 5.861618 14.001731 4.714329 42 H 6.413365 3.228129 2.153288 12.907944 4.017072 43 H 3.359356 7.332383 8.683952 7.746090 5.836161 44 H 7.100679 2.103225 2.150503 11.919451 4.961068 45 H 4.111277 8.209212 9.820594 5.633535 7.105760 46 H 2.449961 5.903402 8.063359 5.652172 4.887410 47 H 5.847372 9.634413 11.394784 3.494535 8.903748 48 H 4.845005 7.780028 9.937811 3.494976 7.277189 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070338 0.000000 15 C 1.505929 2.911172 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814217 4.491229 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458248 5.915312 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833916 5.829798 20 C 4.749410 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634693 6.129175 5.439544 22 C 3.914202 4.586041 6.197381 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178111 6.532588 24 C 4.943059 5.585599 7.055360 5.333658 3.585250 25 C 5.644481 3.479057 4.239465 6.575314 6.147462 26 C 6.174473 6.688194 8.337503 6.627285 4.732190 27 C 5.224456 5.883644 7.089650 5.357408 4.124227 28 C 7.366641 7.826887 9.445992 7.699115 5.980002 29 C 6.587400 7.148881 8.359974 6.632353 5.509920 30 C 7.549445 8.033917 9.461554 7.706445 6.310486 31 C 8.923874 9.358693 10.762286 9.011548 7.720852 32 H 1.094130 2.814614 2.635030 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150481 2.578139 34 H 2.768256 1.089811 2.828832 4.236812 3.134423 35 H 2.167635 4.191546 3.542458 1.090975 2.748545 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732650 3.787770 3.751620 39 H 3.767405 3.870586 2.131180 3.654903 4.951984 40 H 5.147712 5.092924 3.427759 5.606958 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944141 6.408325 5.626692 43 H 4.947907 5.465523 7.199473 5.797010 3.498508 44 H 6.490804 4.462114 5.036971 7.289723 6.982591 45 H 6.362566 6.831424 8.593216 6.950197 4.863821 46 H 4.571834 5.323673 6.260995 4.574985 3.717461 47 H 8.306026 8.709652 10.421899 8.682952 6.876285 48 H 7.049860 7.605413 8.620309 6.947966 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648445 6.826399 0.000000 19 C 1.385349 2.783695 8.007519 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782930 4.308978 6.829001 4.544738 4.997695 22 C 6.662971 7.301154 1.373800 8.015936 8.567422 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926120 7.810364 1.470278 9.276808 9.178480 25 C 4.912887 4.341651 7.251674 5.585758 5.076138 26 C 9.126871 9.157728 2.511187 10.493895 10.524521 27 C 8.144131 7.609810 2.482894 9.442491 8.977628 28 C 10.326912 10.156528 3.780588 11.685781 11.535619 29 C 9.465731 8.779359 3.762907 10.747310 10.137005 30 C 10.484862 9.992768 4.273870 11.806917 11.365622 31 C 11.831734 11.212124 5.702388 13.139248 12.575107 32 H 2.737903 3.859552 4.307549 3.970052 4.827137 33 H 4.140081 4.492504 3.633531 5.471903 5.749080 34 H 2.893320 4.121858 4.800259 4.169340 5.116342 35 H 4.550014 3.846051 4.098693 5.568023 4.993846 36 H 3.346524 3.010271 5.347811 4.128530 3.849186 37 H 4.527165 4.637220 4.296691 5.489198 5.580191 38 H 4.022760 2.899190 4.939515 5.077407 4.219932 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657858 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716387 4.803301 7.103990 4.406791 5.371732 43 H 7.581785 8.340963 2.220627 8.923818 9.593777 44 H 5.799104 4.891736 7.954061 6.368651 5.532803 45 H 9.238809 9.539177 2.745818 10.610356 10.881957 46 H 7.395898 6.665394 2.671192 8.646774 8.018315 47 H 11.250415 11.179498 4.655670 12.619094 12.558314 48 H 9.814897 8.872311 4.630205 11.040477 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078408 8.855044 0.000000 24 C 7.826041 2.538496 9.812603 0.000000 25 C 2.091106 7.662507 5.632856 7.949337 0.000000 26 C 8.828448 3.025232 11.105840 1.403814 9.022545 27 C 8.041648 3.778206 9.785990 1.403238 7.817444 28 C 9.876160 4.409237 12.213818 2.425990 9.857310 29 C 9.176724 4.960038 11.021598 2.426899 8.762405 30 C 10.039381 5.218966 12.181365 2.803782 9.743193 31 C 11.268993 6.623843 13.453294 4.232318 10.823972 32 H 4.950246 4.211137 4.844964 5.688421 6.038123 33 H 3.197900 3.824624 6.131946 4.666701 3.871359 34 H 2.646680 4.615637 5.107840 6.067970 4.137770 35 H 6.411160 4.871918 5.726652 4.901795 6.528288 36 H 6.153640 5.781692 4.315386 6.398600 6.582584 37 H 7.009774 4.634397 5.932513 5.354955 7.593358 38 H 3.677001 5.670881 5.123915 5.636898 3.138651 39 H 4.687376 7.285901 3.372849 7.435450 4.275808 40 H 5.059316 8.515707 2.162760 9.990770 6.337132 41 H 5.779075 9.440015 2.145572 9.850985 5.538657 42 H 1.081144 6.945259 5.176462 8.215650 3.150730 43 H 7.614839 1.080596 9.826474 2.948716 8.470993 44 H 3.136871 8.480008 6.223241 8.510782 1.081498 45 H 8.942372 2.727344 11.341557 2.165877 9.362297 46 H 7.479972 4.044898 8.891465 2.147420 7.156066 47 H 10.703503 5.067723 13.198257 3.408812 10.743214 48 H 9.535103 5.902241 11.182565 3.410022 8.901929 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810506 6.141465 8.078546 7.521069 8.394645 33 H 5.707915 5.028370 6.822375 6.262873 7.067373 34 H 7.066022 6.564339 8.294487 7.870232 8.655812 35 H 6.256888 4.668131 7.194348 5.858243 7.028482 36 H 7.707900 6.349584 8.765006 7.592238 8.719494 37 H 6.543156 5.512415 7.634132 6.767517 7.736741 38 H 6.934129 5.335502 7.797970 6.411009 7.574426 39 H 8.812256 7.056631 9.703348 8.133874 9.406228 40 H 11.149398 10.264010 12.389982 11.596268 12.600467 41 H 11.223366 9.518527 12.161468 10.600358 11.882888 42 H 9.150960 8.588464 10.278362 9.779197 10.570160 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581283 8.231450 10.303990 9.056172 10.066761 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387536 3.251302 0.000000 34 H 10.019320 2.606007 1.778809 0.000000 35 H 8.269328 3.059451 4.267546 4.749931 0.000000 36 H 9.998141 2.496626 4.717017 4.526608 1.776005 37 H 9.044146 2.473665 4.855106 4.877537 1.774104 38 H 8.744764 4.034321 2.601601 3.461029 3.493571 39 H 10.556962 4.320254 4.530259 4.581014 3.546727 40 H 13.959465 4.494257 6.149640 4.650775 6.436845 41 H 13.029528 5.807211 6.601971 6.115735 5.556067 42 H 11.845533 4.914971 3.579818 2.546501 6.846848 43 H 6.634571 5.142898 4.666854 5.398419 5.927476 44 H 11.051139 6.969050 4.766479 5.190001 7.122778 45 H 4.580784 6.844821 5.863134 7.048866 6.739116 46 H 4.596370 5.574222 4.595076 6.094962 3.779677 47 H 2.676302 8.956377 7.684094 9.112687 8.223831 48 H 2.676193 8.049177 6.786332 8.418531 6.057689 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990876 4.822596 0.000000 39 H 3.173009 4.713259 2.411310 0.000000 40 H 4.929324 6.131445 6.056199 4.951083 0.000000 41 H 4.522245 6.289252 4.767694 2.498410 4.300651 42 H 6.420068 7.187046 4.508345 5.357634 4.703165 43 H 6.815524 5.592643 6.667319 8.347177 9.355427 44 H 7.266691 8.339097 3.662641 4.659942 7.155298 45 H 8.033950 6.786150 7.429864 9.305700 11.177203 46 H 5.498474 4.863164 4.476384 6.057120 9.519925 47 H 9.759723 8.564829 8.809382 10.753037 13.285387 48 H 7.824522 7.156712 6.530104 8.121811 11.946789 41 42 43 44 45 41 H 0.000000 42 H 6.242892 0.000000 43 H 10.485542 7.610400 0.000000 44 H 5.806056 4.167960 9.290764 0.000000 45 H 11.653416 9.142848 2.248907 10.002647 0.000000 46 H 8.511189 8.086902 4.799165 7.547026 4.298551 47 H 13.206590 11.058723 4.699853 11.195297 2.451375 48 H 10.553505 10.223884 6.348143 9.081405 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790961910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2252 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000285 -0.000003180 -0.000002085 2 9 0.000000315 -0.000002304 -0.000000752 3 9 -0.000000172 0.000001455 -0.000000246 4 8 -0.000000187 0.000001493 0.000000608 5 7 0.000000010 -0.000000977 0.000003020 6 7 0.000000060 -0.000000248 -0.000001213 7 7 -0.000000133 0.000000290 0.000003715 8 7 0.000000016 -0.000001125 0.000005298 9 7 -0.000000283 0.000002387 0.000000016 10 6 -0.000000026 -0.000000003 0.000000137 11 6 0.000000052 -0.000000315 -0.000001689 12 6 0.000000108 -0.000001343 0.000001311 13 6 -0.000000084 0.000000458 -0.000000108 14 6 -0.000000025 0.000001107 -0.000002862 15 6 0.000000377 -0.000001077 -0.000001704 16 6 0.000000098 -0.000000753 -0.000000489 17 6 -0.000000175 0.000001988 0.000000418 18 6 0.000000131 -0.000001146 -0.000001709 19 6 0.000000081 -0.000000444 -0.000000526 20 6 -0.000000304 0.000002366 0.000000254 21 6 0.000000093 -0.000001880 0.000003781 22 6 0.000000453 -0.000002855 -0.000001842 23 6 -0.000000127 0.000001147 -0.000000165 24 6 0.000000121 -0.000000462 -0.000001175 25 6 -0.000000287 0.000000296 0.000005135 26 6 0.000000099 -0.000001396 -0.000001308 27 6 -0.000000128 0.000001198 -0.000000695 28 6 0.000000100 -0.000000678 -0.000000902 29 6 -0.000000336 0.000001921 -0.000000384 30 6 -0.000000058 0.000001041 -0.000000567 31 6 -0.000000152 0.000001802 -0.000000253 32 1 0.000000221 -0.000001351 -0.000002138 33 1 0.000000108 -0.000001493 0.000001423 34 1 0.000000268 -0.000002494 0.000000863 35 1 -0.000000167 0.000002078 -0.000002426 36 1 -0.000000092 0.000001592 -0.000002921 37 1 0.000000052 0.000000730 -0.000004109 38 1 -0.000000242 0.000001554 0.000001789 39 1 -0.000000359 0.000002946 0.000000641 40 1 0.000000195 -0.000001414 -0.000000857 41 1 -0.000000443 0.000003603 0.000000499 42 1 0.000000251 -0.000002992 0.000003404 43 1 0.000000569 -0.000003839 -0.000001940 44 1 -0.000000345 0.000001205 0.000006060 45 1 0.000000372 -0.000002688 -0.000001538 46 1 -0.000000168 0.000001920 -0.000000605 47 1 0.000000215 -0.000001380 -0.000001036 48 1 -0.000000360 0.000003261 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001644 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 0.000000034 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= -2.64D-11 DEPred=-6.31D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.99646831D-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= 5.24893245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008200 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 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 0.000538 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.776809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712750 2.562061 2 9 0 -3.569342 -1.145686 1.730553 3 9 0 -7.009925 -1.112715 -1.440146 4 8 0 -0.873813 0.292660 -1.257345 5 7 0 -2.132533 2.040590 0.732993 6 7 0 1.550747 -1.017050 0.228932 7 7 0 -1.825345 2.743998 -0.379346 8 7 0 -3.487050 3.761036 0.754674 9 7 0 8.663298 0.924620 -1.671476 10 6 0 -1.561678 -0.208917 -0.138301 11 6 0 -0.886409 -1.561317 0.255646 12 6 0 -1.439505 0.801502 1.027095 13 6 0 -3.038333 -0.457162 -0.476490 14 6 0 -0.805055 -2.512162 -0.941731 15 6 0 0.478813 -1.382266 0.865508 16 6 0 -3.969024 -0.908894 0.460825 17 6 0 -3.519364 -0.240524 -1.770139 18 6 0 2.652603 -0.967590 1.054383 19 6 0 -5.304030 -1.136662 0.169155 20 6 0 -4.850823 -0.454940 -2.114210 21 6 0 -3.124096 2.658693 1.393038 22 6 0 2.404560 -1.314529 2.360306 23 6 0 -5.722125 -0.899994 -1.132103 24 6 0 3.949578 -0.565403 0.490628 25 6 0 -2.667946 3.763299 -0.322915 26 6 0 5.112991 -0.515894 1.274662 27 6 0 4.036549 -0.219656 -0.866565 28 6 0 6.325380 -0.133962 0.724820 29 6 0 5.243977 0.163875 -1.428362 30 6 0 6.398396 0.209094 -0.633933 31 6 0 7.646677 0.603448 -1.205769 32 1 0 -1.526334 -2.011770 1.020308 33 1 0 -0.381727 1.026953 1.184745 34 1 0 -1.860906 0.400227 1.948555 35 1 0 -0.152382 -2.098538 -1.711900 36 1 0 -1.796681 -2.676648 -1.370925 37 1 0 -0.403221 -3.478162 -0.625087 38 1 0 -1.073595 1.247742 -1.313435 39 1 0 -2.815782 0.099144 -2.521709 40 1 0 -5.988856 -1.485932 0.932616 41 1 0 -5.210559 -0.283257 -3.122433 42 1 0 -3.537339 2.281121 2.317993 43 1 0 3.087670 -1.359759 3.196370 44 1 0 -2.682450 4.530192 -1.085349 45 1 0 5.078480 -0.778383 2.326722 46 1 0 3.139369 -0.256154 -1.473892 47 1 0 7.217722 -0.099817 1.340603 48 1 0 5.299153 0.429116 -2.478855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610029 4.273436 6.297647 0.000000 5 N 5.074722 3.634818 6.201195 2.932761 0.000000 6 N 2.562362 5.337296 8.722389 3.130950 4.813501 7 N 5.929291 4.756348 6.548236 2.772248 1.351461 8 N 7.155235 5.003503 6.401666 4.786112 2.189777 9 N 9.352503 12.864582 15.806776 9.566994 11.116512 10 C 3.860823 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369804 2.393017 3.841148 12 C 3.671469 2.970286 6.386006 2.407820 1.449870 13 C 5.017459 2.372146 4.139073 2.420147 2.919262 14 C 3.916583 4.080397 6.380225 2.823361 5.029359 15 C 1.749877 4.146303 7.840274 3.023488 4.307277 16 C 5.229549 1.352045 3.591979 3.738471 3.485145 17 C 6.259298 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980390 4.400901 5.661269 19 C 6.536953 2.333921 2.345315 4.868746 4.524515 20 C 7.405385 4.111147 2.355579 4.136391 4.660830 21 C 5.958121 3.845187 6.111475 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139863 5.872835 23 C 7.497998 3.590214 1.341107 4.994421 5.001079 24 C 3.979020 7.642532 11.141729 5.201613 6.621330 25 C 7.071444 5.396980 6.623934 4.017140 2.090296 26 C 4.702050 8.717075 12.437503 6.550317 7.702379 27 C 4.977344 8.090250 11.097348 4.952457 6.762017 28 C 6.077178 9.997031 13.545309 7.479263 8.732986 29 C 6.294780 9.453481 12.320225 6.121535 7.912422 30 C 6.766916 10.333539 13.497415 7.299360 8.831739 31 C 8.191442 11.725210 14.758595 8.526312 10.072593 32 H 2.767058 2.329900 6.077163 3.305130 4.107511 33 H 3.269251 3.896044 7.443201 2.597141 2.072888 34 H 3.415793 2.314331 6.347022 3.356147 2.059651 35 H 4.385572 4.943079 6.933368 2.538683 5.199124 36 H 4.784618 3.886558 5.443214 3.111491 5.176061 37 H 3.822148 4.584082 7.064573 3.852312 5.940667 38 H 5.207330 4.606856 6.389665 0.977365 2.436766 39 H 6.469605 4.494351 4.497689 2.325362 3.850861 40 H 6.938579 2.570315 2.609957 5.841488 5.229477 41 H 8.361066 5.195079 2.599193 4.755796 5.453331 42 H 5.865821 3.476941 6.140081 4.881741 2.131563 43 H 2.446003 6.819843 11.113943 6.185420 6.699337 44 H 8.004526 6.397771 7.120064 4.610578 3.131596 45 H 4.432608 8.676126 12.666120 7.030111 7.904764 46 H 4.910270 7.487760 10.185431 4.056319 6.159410 47 H 6.775013 10.844661 14.532187 8.507427 9.611337 48 H 7.118725 9.942300 12.448677 6.294142 8.254864 6 7 8 9 10 6 N 0.000000 7 N 5.090529 0.000000 8 N 6.963183 2.254247 0.000000 9 N 7.613805 10.723403 12.710721 0.000000 10 C 3.236530 2.974446 4.501665 10.401234 0.000000 11 C 2.497332 4.452028 5.944730 10.054381 1.562104 12 C 3.589680 2.429041 3.609086 10.457728 1.547261 13 C 4.676617 3.424646 4.417048 11.843373 1.535092 14 C 3.025824 5.383724 7.030214 10.099193 2.554000 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525698 4.317970 4.703924 12.941562 2.577641 17 C 5.505025 3.702888 4.731618 12.238650 2.548809 18 C 1.377645 5.990283 7.755326 6.865801 4.445025 19 C 6.856081 5.240384 5.256586 14.238085 3.867873 20 C 6.840057 4.732491 5.278714 13.591566 3.844895 21 C 6.059735 2.198949 1.324540 12.302069 3.606846 22 C 2.315221 6.470660 7.940434 7.774371 4.816270 23 C 7.400053 5.387969 5.502789 14.510704 4.332961 24 C 2.454966 6.712579 8.607626 5.395741 5.558468 25 C 6.399504 1.323683 1.353564 11.758988 4.127519 26 C 3.746238 7.842395 9.618900 4.833166 6.829488 27 C 2.831107 6.586534 8.664807 4.833638 5.645408 28 C 4.880869 8.714136 10.557258 3.511223 7.934500 29 C 4.216771 7.598210 9.692062 3.511352 6.936871 30 C 5.074216 8.609325 10.595592 2.591960 7.986436 31 C 6.468751 9.745980 11.737699 1.163423 9.305548 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970855 2.734714 4.159713 9.485828 2.161043 34 H 4.074942 3.303581 3.919788 11.141745 2.194438 35 H 2.799481 5.293833 7.179040 9.319728 2.834255 36 H 4.064367 5.510668 6.987081 11.066645 2.768445 37 H 3.256441 6.387339 7.988726 10.133173 3.502421 38 H 3.794121 1.917403 4.051974 9.748830 1.934172 39 H 5.280008 3.544847 4.959309 11.540086 2.710778 40 H 7.586872 6.078517 5.815614 15.075731 4.730490 41 H 7.581909 5.305513 5.861633 14.001719 4.714329 42 H 6.413325 3.228129 2.153287 12.907808 4.017077 43 H 3.359356 7.332413 8.683972 7.746092 5.836172 44 H 7.100647 2.103225 2.150503 11.919299 4.961066 45 H 4.111276 8.209310 9.820691 5.633536 7.105795 46 H 2.449958 5.903163 8.063111 5.652173 4.887318 47 H 5.847370 9.634447 11.394808 3.494535 8.903759 48 H 4.845003 7.779788 9.937544 3.494976 7.277107 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527045 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814227 4.491225 17 C 3.575017 3.638152 1.397086 3.635116 4.922969 18 C 3.676289 4.458226 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829794 20 C 4.749407 4.804532 2.442796 4.687762 6.176056 21 C 4.910131 2.533954 3.634700 6.129180 5.439540 22 C 3.914202 4.586053 6.197385 4.758088 2.438752 23 C 5.074185 5.089013 2.797976 5.178118 6.532585 24 C 4.943058 5.585556 7.055347 5.333672 3.585249 25 C 5.644479 3.479058 4.239465 6.575311 6.147462 26 C 6.174472 6.688201 8.337510 6.627274 4.732190 27 C 5.224455 5.883526 7.089607 5.357459 4.124225 28 C 7.366639 7.826871 9.445990 7.699113 5.980001 29 C 6.587397 7.148761 8.359929 6.632404 5.509917 30 C 7.549443 8.033844 9.461529 7.706470 6.310484 31 C 8.923872 9.358612 10.762257 9.011576 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191541 3.542466 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147712 5.092924 3.427759 5.606971 6.468848 41 H 5.634104 5.711053 3.427801 5.397401 7.034234 42 H 5.103434 2.873430 3.944152 6.408334 5.626686 43 H 4.947907 5.465539 7.199478 5.797001 3.498508 44 H 6.490802 4.462114 5.036969 7.289718 6.982591 45 H 6.362565 6.831486 8.593243 6.950162 4.863821 46 H 4.571831 5.323501 6.260928 4.575068 3.717456 47 H 8.306025 8.709664 10.421909 8.682938 6.876284 48 H 7.049857 7.605253 8.620245 6.948037 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826399 0.000000 19 C 1.385349 2.783694 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308990 6.828973 4.544747 4.997709 22 C 6.662968 7.301160 1.373800 8.015931 8.567425 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926104 7.810359 1.470278 9.276796 9.178477 25 C 4.912886 4.341656 7.251656 5.585758 5.076143 26 C 9.126871 9.157740 2.511187 10.493895 10.524532 27 C 8.144091 7.609777 2.482893 9.442459 8.977603 28 C 10.326905 10.156533 3.780587 11.685776 11.535625 29 C 9.465688 8.779322 3.762906 10.747275 10.136977 30 C 10.484836 9.992751 4.273869 11.806895 11.365610 31 C 11.831704 11.212104 5.702387 13.139224 12.575092 32 H 2.737899 3.859543 4.307550 3.970046 4.827127 33 H 4.140081 4.492506 3.633504 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169340 5.116344 35 H 4.550026 3.846060 4.098696 5.568038 4.993858 36 H 3.346540 3.010267 5.347816 4.128547 3.849187 37 H 4.527172 4.637218 4.296703 5.489205 5.580190 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716400 4.803316 7.103958 4.406807 5.371750 43 H 7.581781 8.340971 2.220627 8.923812 9.593781 44 H 5.799102 4.891737 7.954046 6.368649 5.532805 45 H 9.238827 9.539208 2.745819 10.610371 10.881983 46 H 7.395840 6.665338 2.671190 8.646727 8.018272 47 H 11.250418 11.179514 4.655670 12.619097 12.558329 48 H 9.814840 8.872257 4.630204 11.040431 10.194927 21 22 23 24 25 21 C 0.000000 22 C 6.876638 0.000000 23 C 5.078420 8.855043 0.000000 24 C 7.825982 2.538497 9.812596 0.000000 25 C 2.091106 7.662529 5.632859 7.949285 0.000000 26 C 8.828455 3.025234 11.105846 1.403814 9.022568 27 C 8.041489 3.778205 9.785964 1.403238 7.817272 28 C 9.876135 4.409238 12.213819 2.425990 9.857298 29 C 9.176550 4.960038 11.021570 2.426899 8.762214 30 C 10.039273 5.218967 12.181350 2.803782 9.743083 31 C 11.268868 6.623844 13.453276 4.232318 10.823841 32 H 4.950252 4.211136 4.844955 5.688422 6.038125 33 H 3.197898 3.824641 6.131946 4.666647 3.871361 34 H 2.646680 4.615640 5.107841 6.067925 4.137771 35 H 6.411161 4.871908 5.726667 4.901807 6.528283 36 H 6.153649 5.781685 4.315397 6.398611 6.582579 37 H 7.009778 4.634384 5.932517 5.354983 7.593356 38 H 3.677001 5.670906 5.123913 5.636879 3.138648 39 H 4.687387 7.285912 3.372849 7.435448 4.275814 40 H 5.059324 8.515698 2.162760 9.990755 6.337131 41 H 5.779090 9.440020 2.145572 9.850985 5.538663 42 H 1.081144 6.945262 5.176480 8.215588 3.150730 43 H 7.614854 1.080596 9.826472 2.948717 8.471022 44 H 3.136871 8.480034 6.223240 8.510733 1.081498 45 H 8.942456 2.727348 11.341575 2.165877 9.362403 46 H 7.479747 4.044895 8.891425 2.147419 7.155813 47 H 10.703519 5.067726 13.198265 3.408811 10.743249 48 H 9.534867 5.902240 11.182524 3.410022 8.901659 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707923 5.028227 6.822356 6.262729 7.067287 34 H 7.066021 6.564232 8.294467 7.870121 8.655741 35 H 6.256875 4.668183 7.194344 5.858294 7.028504 36 H 7.707890 6.349627 8.765004 7.592282 8.719516 37 H 6.543140 5.512507 7.634134 6.767610 7.736791 38 H 6.934155 5.335403 7.797976 6.410905 7.574375 39 H 8.812273 7.056598 9.703358 8.133838 9.406214 40 H 11.149394 10.263979 12.389973 11.596234 12.600445 41 H 11.223380 9.518508 12.161478 10.600336 11.882881 42 H 9.150959 8.588311 10.278330 9.779030 10.570052 43 H 2.916676 4.325234 4.253694 5.325342 5.300323 44 H 9.581312 8.231274 10.303983 9.055972 10.066650 45 H 1.084859 3.405125 2.129819 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387441 3.251307 0.000000 34 H 10.019241 2.606014 1.778809 0.000000 35 H 8.269354 3.059450 4.267535 4.749928 0.000000 36 H 9.998166 2.496627 4.717013 4.526614 1.776006 37 H 9.044202 2.473664 4.855102 4.877538 1.774104 38 H 8.744704 4.034321 2.601603 3.461029 3.493566 39 H 10.556944 4.320245 4.530261 4.581015 3.546730 40 H 13.959440 4.494252 6.149639 4.650774 6.436862 41 H 13.029518 5.807200 6.601973 6.115737 5.556078 42 H 11.845408 4.914981 3.579816 2.546502 6.846853 43 H 6.634573 5.142897 4.666877 5.398425 5.927466 44 H 11.051004 6.969050 4.766481 5.190001 7.122771 45 H 4.580784 6.844817 5.863208 7.048916 6.739080 46 H 4.596371 5.574226 4.594870 6.094812 3.779769 47 H 2.676302 8.956375 7.684108 9.112691 8.223813 48 H 2.676193 8.049182 6.786145 8.418387 6.057763 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822592 0.000000 39 H 3.172994 4.713252 2.411311 0.000000 40 H 4.929344 6.131455 6.056196 4.951083 0.000000 41 H 4.522241 6.289249 4.767693 2.498410 4.300650 42 H 6.420084 7.187055 4.508346 5.357648 4.703179 43 H 6.815516 5.592627 6.667348 8.347189 9.355417 44 H 7.266683 8.339092 3.662637 4.659946 7.155295 45 H 8.033918 6.786091 7.429936 9.305736 11.177213 46 H 5.498544 4.863307 4.476217 6.057061 9.519881 47 H 9.759708 8.564808 8.809414 10.753058 13.285386 48 H 7.824586 7.156839 6.529952 8.121754 11.946744 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485548 7.610407 0.000000 44 H 5.806060 4.167960 9.290798 0.000000 45 H 11.653444 9.142920 2.248914 10.002761 0.000000 46 H 8.511153 8.086692 4.799163 7.546765 4.298550 47 H 13.206608 11.058730 4.699858 11.195340 2.451375 48 H 10.553469 10.223662 6.348142 9.081117 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741616 0.0622695 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1805647456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2433. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2225 2079. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000463 -0.000003189 -0.000002030 2 9 0.000000279 -0.000002301 -0.000000751 3 9 -0.000000161 0.000001469 -0.000000257 4 8 -0.000000204 0.000001462 0.000000583 5 7 -0.000000102 -0.000000984 0.000002947 6 7 0.000000085 -0.000000314 -0.000001324 7 7 -0.000000160 0.000000425 0.000003772 8 7 -0.000000148 -0.000001135 0.000005328 9 7 -0.000000264 0.000002384 0.000000009 10 6 -0.000000013 0.000000148 0.000000085 11 6 0.000000117 -0.000000434 -0.000001655 12 6 0.000000131 -0.000001397 0.000001318 13 6 -0.000000045 0.000000408 0.000000060 14 6 -0.000000024 0.000001112 -0.000002878 15 6 0.000000156 -0.000000976 -0.000001768 16 6 0.000000122 -0.000000728 -0.000000507 17 6 -0.000000284 0.000002027 0.000000289 18 6 0.000000176 -0.000001199 -0.000001486 19 6 0.000000042 -0.000000466 -0.000000517 20 6 -0.000000239 0.000002398 0.000000227 21 6 0.000000135 -0.000001896 0.000003878 22 6 0.000000410 -0.000002803 -0.000001834 23 6 -0.000000146 0.000001098 -0.000000129 24 6 0.000000051 -0.000000457 -0.000001131 25 6 -0.000000075 0.000000241 0.000005030 26 6 0.000000211 -0.000001381 -0.000001212 27 6 -0.000000127 0.000001171 -0.000000673 28 6 0.000000123 -0.000000639 -0.000000884 29 6 -0.000000228 0.000001928 -0.000000516 30 6 -0.000000147 0.000001013 -0.000000530 31 6 -0.000000160 0.000001784 -0.000000265 32 1 0.000000246 -0.000001342 -0.000002146 33 1 0.000000129 -0.000001506 0.000001445 34 1 0.000000275 -0.000002479 0.000000846 35 1 -0.000000168 0.000002057 -0.000002441 36 1 -0.000000073 0.000001581 -0.000002918 37 1 0.000000053 0.000000721 -0.000004110 38 1 -0.000000234 0.000001554 0.000001808 39 1 -0.000000374 0.000002977 0.000000639 40 1 0.000000198 -0.000001424 -0.000000853 41 1 -0.000000442 0.000003604 0.000000510 42 1 0.000000245 -0.000003025 0.000003412 43 1 0.000000498 -0.000003834 -0.000002003 44 1 -0.000000348 0.000001218 0.000006071 45 1 0.000000370 -0.000002652 -0.000001604 46 1 -0.000000187 0.000001906 -0.000000679 47 1 0.000000199 -0.000001358 -0.000001036 48 1 -0.000000363 0.000003232 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000040 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= 3.37D-11 DEPred=-1.78D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.83384096D-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: 0.27580 0.72420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005253 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 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-0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14122 -0.00000 -0.00001 0.00000 -0.00000 -3.14123 D102 0.00154 -0.00000 -0.00001 0.00000 -0.00001 0.00153 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D105 3.14145 0.00000 0.00001 -0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00001 0.00000 0.00001 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.112768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712728 2.562054 2 9 0 -3.569344 -1.145710 1.730541 3 9 0 -7.009920 -1.112717 -1.440165 4 8 0 -0.873816 0.292686 -1.257335 5 7 0 -2.132552 2.040586 0.733022 6 7 0 1.550752 -1.017046 0.228922 7 7 0 -1.825365 2.744010 -0.379308 8 7 0 -3.487080 3.761023 0.754719 9 7 0 8.663322 0.924558 -1.671487 10 6 0 -1.561681 -0.208907 -0.138297 11 6 0 -0.886405 -1.561308 0.255635 12 6 0 -1.439516 0.801499 1.027110 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805047 -2.512141 -0.941751 15 6 0 0.478816 -1.382256 0.865499 16 6 0 -3.969024 -0.908904 0.460814 17 6 0 -3.519363 -0.240505 -1.770140 18 6 0 2.652606 -0.967579 1.054376 19 6 0 -5.304029 -1.136675 0.169139 20 6 0 -4.850820 -0.454922 -2.114217 21 6 0 -3.124120 2.658675 1.393071 22 6 0 2.404560 -1.314508 2.360301 23 6 0 -5.722123 -0.899993 -1.132116 24 6 0 3.949584 -0.565401 0.490620 25 6 0 -2.667973 3.763305 -0.322868 26 6 0 5.112978 -0.515808 1.274678 27 6 0 4.036578 -0.219750 -0.866596 28 6 0 6.325372 -0.133892 0.724835 29 6 0 5.244012 0.163764 -1.428393 30 6 0 6.398411 0.209064 -0.633942 31 6 0 7.646697 0.603401 -1.205779 32 1 0 -1.526327 -2.011771 1.020294 33 1 0 -0.381739 1.026955 1.184765 34 1 0 -1.860916 0.400211 1.948565 35 1 0 -0.152377 -2.098507 -1.711917 36 1 0 -1.796673 -2.676628 -1.370945 37 1 0 -0.403208 -3.478142 -0.625116 38 1 0 -1.073603 1.247768 -1.313414 39 1 0 -2.815782 0.099176 -2.521705 40 1 0 -5.988855 -1.485957 0.932595 41 1 0 -5.210555 -0.283229 -3.122437 42 1 0 -3.537363 2.281088 2.318021 43 1 0 3.087668 -1.359738 3.196365 44 1 0 -2.682480 4.530206 -1.085291 45 1 0 5.078447 -0.778215 2.326757 46 1 0 3.139413 -0.256311 -1.473940 47 1 0 7.217699 -0.099681 1.340636 48 1 0 5.299205 0.428928 -2.478905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074701 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813518 7 N 5.929270 4.756348 6.548234 2.772249 1.351461 8 N 7.155213 5.003501 6.401661 4.786113 2.189776 9 N 9.352503 12.864600 15.806788 9.567016 11.116568 10 C 3.860813 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919261 14 C 3.916592 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980391 4.400900 5.661277 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958099 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139854 5.872825 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141733 5.201619 6.621352 25 C 7.071422 5.396979 6.623930 4.017141 2.090296 26 C 4.702048 8.717070 12.437497 6.550302 7.702354 27 C 4.977345 8.090277 11.097365 4.952498 6.762105 28 C 6.077176 9.997031 13.545307 7.479256 8.732978 29 C 6.294781 9.453509 12.320243 6.121576 7.912513 30 C 6.766916 10.333554 13.497424 7.299377 8.831783 31 C 8.191442 11.725227 14.758605 8.526332 10.072644 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269228 3.896045 7.443201 2.597141 2.072888 34 H 3.415774 2.314332 6.347022 3.356147 2.059651 35 H 4.385580 4.943076 6.933363 2.538685 5.199126 36 H 4.784625 3.886552 5.443212 3.111495 5.176061 37 H 3.822164 4.584079 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865799 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185411 6.699326 44 H 8.004504 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676107 12.666105 7.030077 7.904691 46 H 4.910273 7.487800 10.185457 4.056393 6.159548 47 H 6.775011 10.844653 14.532179 8.507409 9.611302 48 H 7.118726 9.942338 12.448704 6.294203 8.254994 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963200 2.254247 0.000000 9 N 7.613806 10.723465 12.710794 0.000000 10 C 3.236537 2.974447 4.501665 10.401255 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589695 2.429041 3.609086 10.457768 1.547261 13 C 4.676622 3.424646 4.417045 11.843391 1.535092 14 C 3.025818 5.383727 7.030213 10.099181 2.554001 15 C 1.299097 4.887215 6.495685 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941579 2.577641 17 C 5.505028 3.702887 4.731615 12.238666 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856085 5.240383 5.256582 14.238100 3.867873 20 C 6.840059 4.732489 5.278710 13.591579 3.844895 21 C 6.059752 2.198949 1.324540 12.302133 3.606845 22 C 2.315221 6.470648 7.940424 7.774371 4.816265 23 C 7.400056 5.387968 5.502784 14.510718 4.332961 24 C 2.454967 6.712601 8.607651 5.395741 5.558476 25 C 6.399521 1.323683 1.353564 11.759061 4.127519 26 C 3.746239 7.842365 9.618870 4.833166 6.829477 27 C 2.831108 6.586631 8.664909 4.833638 5.645444 28 C 4.880870 8.714125 10.557248 3.511224 7.934496 29 C 4.216773 7.598311 9.692173 3.511352 6.936907 30 C 5.074218 8.609372 10.595647 2.591960 7.986453 31 C 6.468753 9.746036 11.737765 1.163423 9.305567 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970875 2.734713 4.159713 9.485874 2.161044 34 H 4.074956 3.303581 3.919787 11.141783 2.194438 35 H 2.799475 5.293836 7.179041 9.319717 2.834255 36 H 4.064362 5.510670 6.987079 11.066634 2.768446 37 H 3.256430 6.387341 7.988725 10.133146 3.502421 38 H 3.794129 1.917405 4.051975 9.748866 1.934172 39 H 5.280011 3.544846 4.959306 11.540102 2.710778 40 H 7.586877 6.078516 5.815610 15.075746 4.730490 41 H 7.581910 5.305511 5.861628 14.001732 4.714329 42 H 6.413341 3.228129 2.153288 12.907869 4.017075 43 H 3.359356 7.332400 8.683959 7.746090 5.836166 44 H 7.100663 2.103225 2.150503 11.919378 4.961067 45 H 4.111276 8.209231 9.820603 5.633536 7.105766 46 H 2.449959 5.903318 8.063269 5.652172 4.887379 47 H 5.847372 9.634406 11.394763 3.494536 8.903745 48 H 4.845005 7.779937 9.937706 3.494976 7.277158 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586044 6.197382 4.758093 2.438752 23 C 5.074186 5.089013 2.797976 5.178116 6.532586 24 C 4.943059 5.585574 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147462 26 C 6.174473 6.688182 8.337501 6.627287 4.732190 27 C 5.224456 5.883594 7.089635 5.357429 4.124226 28 C 7.366640 7.826865 9.445987 7.699121 5.980001 29 C 6.587399 7.148828 8.359958 6.632375 5.509919 30 C 7.549444 8.033877 9.461543 7.706460 6.310486 31 C 8.923874 9.358649 10.762273 9.011565 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944150 6.408331 5.626687 43 H 4.947907 5.465530 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831429 8.593220 6.950191 4.863821 46 H 4.571833 5.323609 6.260974 4.575015 3.717459 47 H 8.306026 8.709638 10.421897 8.682955 6.876285 48 H 7.049860 7.605348 8.620287 6.947995 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828982 4.544743 4.997704 22 C 6.662968 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810362 1.470278 9.276801 9.178480 25 C 4.912884 4.341653 7.251663 5.585755 5.076140 26 C 9.126865 9.157731 2.511187 10.493890 10.524524 27 C 8.144116 7.609801 2.482893 9.442480 8.977623 28 C 10.326904 10.156529 3.780587 11.685775 11.535621 29 C 9.465714 8.779349 3.762906 10.747298 10.136999 30 C 10.484849 9.992763 4.273870 11.806907 11.365619 31 C 11.831719 11.212118 5.702387 13.139238 12.575104 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749080 34 H 2.893321 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010268 5.347815 4.128542 3.849187 37 H 4.527170 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103967 4.406802 5.371746 43 H 7.581781 8.340967 2.220628 8.923813 9.593778 44 H 5.799100 4.891735 7.954053 6.368646 5.532802 45 H 9.238807 9.539185 2.745819 10.610354 10.881963 46 H 7.395880 6.665380 2.671192 8.646760 8.018306 47 H 11.250409 11.179501 4.655670 12.619089 12.558318 48 H 9.814878 8.872296 4.630204 11.040463 10.194960 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826006 2.538496 9.812600 0.000000 25 C 2.091106 7.662517 5.632855 7.949309 0.000000 26 C 8.828429 3.025232 11.105839 1.403814 9.022537 27 C 8.041581 3.778206 9.785984 1.403238 7.817377 28 C 9.876127 4.409237 12.213816 2.425990 9.857286 29 C 9.176648 4.960038 11.021591 2.426899 8.762327 30 C 10.039322 5.218966 12.181360 2.803782 9.743137 31 C 11.268925 6.623843 13.453288 4.232318 10.823906 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666668 3.871360 34 H 2.646680 4.615634 5.107841 6.067942 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634392 5.932517 5.354972 7.593357 38 H 3.677002 5.670895 5.123913 5.636889 3.138650 39 H 4.687385 7.285907 3.372849 7.435451 4.275812 40 H 5.059320 8.515700 2.162760 9.990762 6.337128 41 H 5.779085 9.440018 2.145572 9.850987 5.538659 42 H 1.081144 6.945254 5.176475 8.215611 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471008 44 H 3.136871 8.480022 6.223237 8.510757 1.081498 45 H 8.942376 2.727345 11.341558 2.165877 9.362315 46 H 7.479889 4.044897 8.891456 2.147419 7.155978 47 H 10.703480 5.067724 13.198256 3.408812 10.743203 48 H 9.535008 5.902241 11.182555 3.410022 8.901825 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707900 5.028308 6.822349 6.262808 7.067325 34 H 7.066005 6.564292 8.294462 7.870181 8.655771 35 H 6.256889 4.668152 7.194353 5.858265 7.028495 36 H 7.707902 6.349602 8.765011 7.592257 8.719507 37 H 6.543161 5.512453 7.634145 6.767557 7.736769 38 H 6.934134 5.335467 7.797966 6.410970 7.574403 39 H 8.812262 7.056624 9.703352 8.133866 9.406226 40 H 11.149390 10.263999 12.389973 11.596255 12.600456 41 H 11.223371 9.518526 12.161473 10.600356 11.882890 42 H 9.150935 8.588397 10.278323 9.779122 10.570099 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581278 8.231383 10.303969 9.056092 10.066707 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387484 3.251306 0.000000 34 H 10.019276 2.606012 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044177 2.473664 4.855104 4.877538 1.774104 38 H 8.744737 4.034321 2.601602 3.461029 3.493568 39 H 10.556958 4.320248 4.530260 4.581015 3.546730 40 H 13.959453 4.494255 6.149639 4.650774 6.436857 41 H 13.029529 5.807204 6.601972 6.115737 5.556075 42 H 11.845464 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666865 5.398418 5.927471 44 H 11.051074 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863141 7.048864 6.739109 46 H 4.596371 5.574224 4.594997 6.094904 3.779710 47 H 2.676302 8.956377 7.684078 9.112668 8.223831 48 H 2.676193 8.049180 6.786254 8.418471 6.057718 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411310 0.000000 40 H 4.929338 6.131452 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592636 6.667337 8.347184 9.355419 44 H 7.266685 8.339094 3.662640 4.659944 7.155292 45 H 8.033944 6.786142 7.429884 9.305711 11.177198 46 H 5.498499 4.863216 4.476329 6.057106 9.519912 47 H 9.759725 8.564835 8.809386 10.753044 13.285379 48 H 7.824548 7.156763 6.530050 8.121797 11.946774 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485545 7.610398 0.000000 44 H 5.806056 4.167960 9.290783 0.000000 45 H 11.653425 9.142844 2.248908 10.002670 0.000000 46 H 8.511183 8.086823 4.799164 7.546936 4.298550 47 H 13.206597 11.058694 4.699854 11.195290 2.451375 48 H 10.553500 10.223793 6.348142 9.081297 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798606310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2814 2624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2792 2553. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000462 -0.000003161 -0.000002069 2 9 0.000000285 -0.000002299 -0.000000808 3 9 -0.000000169 0.000001461 -0.000000254 4 8 -0.000000197 0.000001497 0.000000594 5 7 0.000000105 -0.000001083 0.000002823 6 7 0.000000084 -0.000000240 -0.000001334 7 7 -0.000000251 0.000000370 0.000003845 8 7 -0.000000068 -0.000000984 0.000005114 9 7 -0.000000253 0.000002413 0.000000003 10 6 -0.000000011 0.000000122 0.000000060 11 6 0.000000116 -0.000000402 -0.000001641 12 6 0.000000092 -0.000001315 0.000001308 13 6 -0.000000048 0.000000417 0.000000044 14 6 -0.000000040 0.000001098 -0.000002854 15 6 0.000000161 -0.000001039 -0.000001699 16 6 0.000000125 -0.000000749 -0.000000415 17 6 -0.000000272 0.000002011 0.000000289 18 6 0.000000182 -0.000001234 -0.000001459 19 6 0.000000065 -0.000000452 -0.000000517 20 6 -0.000000269 0.000002384 0.000000242 21 6 0.000000137 -0.000001895 0.000003854 22 6 0.000000396 -0.000002812 -0.000001858 23 6 -0.000000119 0.000001126 -0.000000172 24 6 0.000000071 -0.000000475 -0.000001135 25 6 -0.000000201 0.000000255 0.000005172 26 6 0.000000222 -0.000001392 -0.000001254 27 6 -0.000000120 0.000001210 -0.000000692 28 6 0.000000130 -0.000000663 -0.000000972 29 6 -0.000000190 0.000001982 -0.000000460 30 6 -0.000000098 0.000001015 -0.000000520 31 6 -0.000000253 0.000001741 -0.000000214 32 1 0.000000227 -0.000001343 -0.000002151 33 1 0.000000130 -0.000001508 0.000001440 34 1 0.000000262 -0.000002507 0.000000881 35 1 -0.000000151 0.000002075 -0.000002458 36 1 -0.000000090 0.000001583 -0.000002926 37 1 0.000000055 0.000000722 -0.000004106 38 1 -0.000000235 0.000001530 0.000001816 39 1 -0.000000372 0.000002962 0.000000637 40 1 0.000000190 -0.000001419 -0.000000853 41 1 -0.000000433 0.000003599 0.000000519 42 1 0.000000214 -0.000003051 0.000003485 43 1 0.000000498 -0.000003835 -0.000002006 44 1 -0.000000344 0.000001181 0.000006097 45 1 0.000000368 -0.000002693 -0.000001580 46 1 -0.000000204 0.000001931 -0.000000662 47 1 0.000000186 -0.000001386 -0.000001049 48 1 -0.000000375 0.000003254 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001644 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 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= -2.91D-11 DEPred=-4.11D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.09212995D-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: 0.63021 0.36979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001813 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 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2.07405 0.00000 -0.00000 0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 0.00000 -0.00000 0.00715 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 0.00000 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D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.929680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562058 2 9 0 -3.569345 -1.145703 1.730544 3 9 0 -7.009921 -1.112718 -1.440161 4 8 0 -0.873815 0.292678 -1.257337 5 7 0 -2.132548 2.040588 0.733013 6 7 0 1.550750 -1.017047 0.228925 7 7 0 -1.825359 2.744007 -0.379319 8 7 0 -3.487073 3.761027 0.754704 9 7 0 8.663315 0.924575 -1.671486 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561310 0.255640 12 6 0 -1.439514 0.801500 1.027106 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512148 -0.941743 15 6 0 0.478815 -1.382257 0.865503 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240511 -1.770140 18 6 0 2.652606 -0.967581 1.054379 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850820 -0.454928 -2.114216 21 6 0 -3.124115 2.658680 1.393060 22 6 0 2.404560 -1.314511 2.360303 23 6 0 -5.722123 -0.899994 -1.132113 24 6 0 3.949582 -0.565401 0.490623 25 6 0 -2.667965 3.763304 -0.322882 26 6 0 5.112984 -0.515840 1.274672 27 6 0 4.036569 -0.219717 -0.866585 28 6 0 6.325377 -0.133919 0.724829 29 6 0 5.244000 0.163802 -1.428383 30 6 0 6.398407 0.209072 -0.633940 31 6 0 7.646691 0.603413 -1.205778 32 1 0 -1.526328 -2.011770 1.020300 33 1 0 -0.381737 1.026955 1.184760 34 1 0 -1.860915 0.400217 1.948562 35 1 0 -0.152379 -2.098517 -1.711911 36 1 0 -1.796675 -2.676635 -1.370937 37 1 0 -0.403211 -3.478148 -0.625105 38 1 0 -1.073600 1.247760 -1.313420 39 1 0 -2.815781 0.099166 -2.521706 40 1 0 -5.988855 -1.485951 0.932600 41 1 0 -5.210555 -0.283238 -3.122437 42 1 0 -3.537360 2.281097 2.318010 43 1 0 3.087669 -1.359740 3.196368 44 1 0 -2.682471 4.530203 -1.085309 45 1 0 5.078460 -0.778275 2.326744 46 1 0 3.139398 -0.256255 -1.473923 47 1 0 7.217709 -0.099733 1.340622 48 1 0 5.299188 0.428993 -2.478888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813514 7 N 5.929275 4.756349 6.548236 2.772249 1.351461 8 N 7.155219 5.003502 6.401662 4.786112 2.189777 9 N 9.352503 12.864596 15.806784 9.567009 11.116553 10 C 3.860815 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201617 6.621347 25 C 7.071427 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550308 7.702366 27 C 4.977344 8.090269 11.097359 4.952484 6.762077 28 C 6.077177 9.997033 13.545309 7.479260 8.732985 29 C 6.294781 9.453501 12.320237 6.121563 7.912485 30 C 6.766916 10.333551 13.497421 7.299372 8.831772 31 C 8.191442 11.725223 14.758602 8.526326 10.072631 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199126 36 H 4.784623 3.886553 5.443213 3.111494 5.176061 37 H 3.822160 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865806 3.476938 6.140074 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185413 6.699329 44 H 8.004509 6.397771 7.120063 4.610580 3.131596 45 H 4.432606 8.676116 12.666112 7.030090 7.904720 46 H 4.910272 7.487787 10.185448 4.056367 6.159502 47 H 6.775012 10.844658 14.532183 8.507416 9.611319 48 H 7.118725 9.942326 12.448694 6.294182 8.254952 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723447 12.710775 0.000000 10 C 3.236536 2.974447 4.501665 10.401249 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457758 1.547261 13 C 4.676621 3.424647 4.417046 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317971 4.703922 12.941575 2.577641 17 C 5.505027 3.702888 4.731615 12.238660 2.548810 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238096 3.867873 20 C 6.840058 4.732491 5.278710 13.591575 3.844895 21 C 6.059748 2.198949 1.324540 12.302117 3.606845 22 C 2.315221 6.470651 7.940427 7.774371 4.816267 23 C 7.400055 5.387970 5.502785 14.510714 4.332961 24 C 2.454967 6.712595 8.607646 5.395741 5.558475 25 C 6.399516 1.323683 1.353564 11.759040 4.127519 26 C 3.746238 7.842378 9.618885 4.833166 6.829482 27 C 2.831108 6.586599 8.664877 4.833638 5.645432 28 C 4.880870 8.714132 10.557257 3.511224 7.934499 29 C 4.216773 7.598279 9.692138 3.511352 6.936896 30 C 5.074217 8.609359 10.595633 2.591960 7.986448 31 C 6.468752 9.746020 11.737748 1.163423 9.305562 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485863 2.161044 34 H 4.074954 3.303581 3.919787 11.141774 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834255 36 H 4.064363 5.510671 6.987080 11.066637 2.768446 37 H 3.256432 6.387341 7.988725 10.133153 3.502421 38 H 3.794127 1.917405 4.051975 9.748855 1.934172 39 H 5.280010 3.544847 4.959306 11.540097 2.710778 40 H 7.586876 6.078518 5.815611 15.075742 4.730490 41 H 7.581910 5.305513 5.861628 14.001727 4.714329 42 H 6.413338 3.228129 2.153288 12.907854 4.017075 43 H 3.359356 7.332402 8.683963 7.746091 5.836168 44 H 7.100659 2.103225 2.150503 11.919355 4.961067 45 H 4.111276 8.209261 9.820639 5.633536 7.105777 46 H 2.449959 5.903265 8.063216 5.652172 4.887358 47 H 5.847371 9.634424 11.394785 3.494536 8.903751 48 H 4.845004 7.779887 9.937653 3.494976 7.277141 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688192 8.337505 6.627281 4.732190 27 C 5.224456 5.883573 7.089625 5.357439 4.124226 28 C 7.366640 7.826871 9.445990 7.699117 5.980001 29 C 6.587399 7.148808 8.359949 6.632384 5.509918 30 C 7.549444 8.033869 9.461539 7.706462 6.310485 31 C 8.923873 9.358640 10.762269 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831452 8.593229 6.950180 4.863821 46 H 4.571833 5.323573 6.260958 4.575033 3.717458 47 H 8.306026 8.709651 10.421903 8.682947 6.876285 48 H 7.049859 7.605318 8.620273 6.948009 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828981 4.544744 4.997704 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178479 25 C 4.912886 4.341655 7.251661 5.585757 5.076142 26 C 9.126869 9.157735 2.511187 10.493893 10.524527 27 C 8.144108 7.609793 2.482893 9.442474 8.977616 28 C 10.326906 10.156531 3.780587 11.685777 11.535623 29 C 9.465706 8.779340 3.762906 10.747290 10.136992 30 C 10.484846 9.992759 4.273870 11.806904 11.365616 31 C 11.831715 11.212113 5.702387 13.139234 12.575100 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121859 4.800240 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103967 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891737 7.954051 6.368649 5.532804 45 H 9.238816 9.539194 2.745819 10.610362 10.881971 46 H 7.395866 6.665365 2.671191 8.646749 8.018294 47 H 11.250414 11.179507 4.655670 12.619094 12.558322 48 H 9.814865 8.872282 4.630204 11.040452 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826001 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632857 7.949303 0.000000 26 C 8.828443 3.025232 11.105842 1.403814 9.022551 27 C 8.041552 3.778205 9.785977 1.403238 7.817342 28 C 9.876135 4.409237 12.213818 2.425990 9.857294 29 C 9.176618 4.960038 11.021583 2.426899 8.762291 30 C 10.039310 5.218966 12.181357 2.803782 9.743122 31 C 11.268911 6.623844 13.453284 4.232318 10.823888 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197899 3.824633 6.131946 4.666664 3.871360 34 H 2.646680 4.615637 5.107841 6.067939 4.137770 35 H 6.411161 4.871912 5.726664 4.901804 6.528286 36 H 6.153646 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634389 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123914 5.636886 3.138650 39 H 4.687384 7.285909 3.372849 7.435450 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337130 41 H 5.779085 9.440019 2.145572 9.850986 5.538661 42 H 1.081144 6.945258 5.176474 8.215607 3.150730 43 H 7.614846 1.080596 9.826472 2.948716 8.471011 44 H 3.136871 8.480024 6.223240 8.510750 1.081498 45 H 8.942409 2.727346 11.341566 2.165877 9.362349 46 H 7.479842 4.044896 8.891445 2.147419 7.155922 47 H 10.703500 5.067725 13.198261 3.408812 10.743223 48 H 9.534963 5.902241 11.182544 3.410022 8.901770 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078546 7.521071 8.394646 33 H 5.707912 5.028283 6.822356 6.262785 7.067316 34 H 7.066014 6.564273 8.294468 7.870164 8.655764 35 H 6.256883 4.668163 7.194349 5.858274 7.028498 36 H 7.707897 6.349610 8.765008 7.592265 8.719509 37 H 6.543151 5.512470 7.634139 6.767573 7.736774 38 H 6.934142 5.335445 7.797971 6.410948 7.574395 39 H 8.812266 7.056615 9.703354 8.133856 9.406222 40 H 11.149393 10.263993 12.389974 11.596248 12.600453 41 H 11.223374 9.518519 12.161475 10.600349 11.882887 42 H 9.150949 8.588371 10.278332 9.779095 10.570088 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581293 8.231346 10.303977 9.056053 10.066690 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387474 3.251306 0.000000 34 H 10.019268 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044183 2.473664 4.855103 4.877538 1.774104 38 H 8.744727 4.034321 2.601602 3.461029 3.493568 39 H 10.556954 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436858 41 H 13.029525 5.807204 6.601973 6.115736 5.556075 42 H 11.845451 4.914978 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666868 5.398421 5.927470 44 H 11.051053 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863168 7.048886 6.739098 46 H 4.596371 5.574225 4.594955 6.094874 3.779730 47 H 2.676302 8.956376 7.684093 9.112681 8.223824 48 H 2.676193 8.049180 6.786220 8.418445 6.057733 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357644 4.703173 43 H 6.815519 5.592634 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662639 4.659946 7.155294 45 H 8.033934 6.786121 7.429903 9.305720 11.177205 46 H 5.498515 4.863247 4.476290 6.057090 9.519901 47 H 9.759718 8.564823 8.809397 10.753049 13.285384 48 H 7.824561 7.156788 6.530017 8.121782 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610402 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653432 9.142877 2.248910 10.002704 0.000000 46 H 8.511172 8.086780 4.799164 7.546877 4.298550 47 H 13.206601 11.058713 4.699855 11.195311 2.451375 48 H 10.553489 10.223752 6.348142 9.081236 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800031005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3192 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3384 3169. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000418 -0.000003151 -0.000002100 2 9 0.000000300 -0.000002307 -0.000000778 3 9 -0.000000157 0.000001455 -0.000000250 4 8 -0.000000185 0.000001480 0.000000603 5 7 -0.000000054 -0.000000999 0.000003026 6 7 0.000000042 -0.000000238 -0.000001330 7 7 -0.000000100 0.000000365 0.000003672 8 7 -0.000000013 -0.000001186 0.000005308 9 7 -0.000000229 0.000002403 -0.000000009 10 6 -0.000000023 0.000000064 0.000000078 11 6 0.000000099 -0.000000380 -0.000001668 12 6 0.000000130 -0.000001382 0.000001307 13 6 -0.000000053 0.000000443 -0.000000009 14 6 -0.000000031 0.000001106 -0.000002857 15 6 0.000000202 -0.000001072 -0.000001684 16 6 0.000000096 -0.000000756 -0.000000458 17 6 -0.000000231 0.000002004 0.000000338 18 6 0.000000165 -0.000001219 -0.000001500 19 6 0.000000084 -0.000000454 -0.000000517 20 6 -0.000000285 0.000002379 0.000000248 21 6 0.000000054 -0.000001830 0.000003831 22 6 0.000000397 -0.000002832 -0.000001816 23 6 -0.000000138 0.000001136 -0.000000165 24 6 0.000000097 -0.000000464 -0.000001159 25 6 -0.000000240 0.000000302 0.000005127 26 6 0.000000245 -0.000001368 -0.000001236 27 6 -0.000000082 0.000001221 -0.000000782 28 6 0.000000130 -0.000000612 -0.000001087 29 6 -0.000000088 0.000001944 -0.000000354 30 6 -0.000000019 0.000001048 -0.000000609 31 6 -0.000000464 0.000001695 -0.000000111 32 1 0.000000228 -0.000001339 -0.000002146 33 1 0.000000129 -0.000001491 0.000001433 34 1 0.000000262 -0.000002497 0.000000876 35 1 -0.000000160 0.000002075 -0.000002445 36 1 -0.000000084 0.000001590 -0.000002920 37 1 0.000000050 0.000000732 -0.000004108 38 1 -0.000000245 0.000001553 0.000001804 39 1 -0.000000366 0.000002964 0.000000641 40 1 0.000000194 -0.000001421 -0.000000860 41 1 -0.000000439 0.000003605 0.000000511 42 1 0.000000259 -0.000003011 0.000003386 43 1 0.000000525 -0.000003833 -0.000001984 44 1 -0.000000338 0.000001198 0.000006070 45 1 0.000000353 -0.000002666 -0.000001544 46 1 -0.000000208 0.000001897 -0.000000649 47 1 0.000000166 -0.000001366 -0.000001030 48 1 -0.000000389 0.000003215 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 0.000000031 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= 3.09D-11 DEPred=-8.93D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.76103457D-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: 0.44657 0.55343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000965 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-6.387876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562056 2 9 0 -3.569344 -1.145706 1.730543 3 9 0 -7.009921 -1.112716 -1.440162 4 8 0 -0.873816 0.292681 -1.257336 5 7 0 -2.132549 2.040587 0.733017 6 7 0 1.550751 -1.017047 0.228923 7 7 0 -1.825361 2.744008 -0.379314 8 7 0 -3.487075 3.761026 0.754712 9 7 0 8.663318 0.924569 -1.671485 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886405 -1.561310 0.255637 12 6 0 -1.439515 0.801499 1.027108 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512145 -0.941747 15 6 0 0.478816 -1.382258 0.865500 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519364 -0.240508 -1.770140 18 6 0 2.652606 -0.967580 1.054377 19 6 0 -5.304029 -1.136673 0.169142 20 6 0 -4.850821 -0.454925 -2.114216 21 6 0 -3.124116 2.658678 1.393066 22 6 0 2.404560 -1.314511 2.360301 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667968 3.763304 -0.322875 26 6 0 5.112981 -0.515823 1.274675 27 6 0 4.036574 -0.219735 -0.866591 28 6 0 6.325374 -0.133904 0.724833 29 6 0 5.244006 0.163782 -1.428388 30 6 0 6.398409 0.209069 -0.633940 31 6 0 7.646694 0.603409 -1.205777 32 1 0 -1.526328 -2.011771 1.020296 33 1 0 -0.381737 1.026954 1.184762 34 1 0 -1.860915 0.400214 1.948563 35 1 0 -0.152378 -2.098512 -1.711914 36 1 0 -1.796675 -2.676632 -1.370941 37 1 0 -0.403210 -3.478146 -0.625111 38 1 0 -1.073601 1.247763 -1.313418 39 1 0 -2.815782 0.099171 -2.521705 40 1 0 -5.988855 -1.485953 0.932598 41 1 0 -5.210556 -0.283233 -3.122437 42 1 0 -3.537360 2.281093 2.318016 43 1 0 3.087669 -1.359741 3.196366 44 1 0 -2.682474 4.530205 -1.085300 45 1 0 5.078453 -0.778242 2.326751 46 1 0 3.139406 -0.256286 -1.473932 47 1 0 7.217702 -0.099703 1.340630 48 1 0 5.299197 0.428958 -2.478897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074705 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813515 7 N 5.929273 4.756348 6.548235 2.772249 1.351461 8 N 7.155216 5.003502 6.401662 4.786113 2.189777 9 N 9.352502 12.864597 15.806786 9.567012 11.116558 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139856 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201618 6.621348 25 C 7.071425 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717071 12.437499 6.550305 7.702358 27 C 4.977345 8.090273 11.097362 4.952492 6.762091 28 C 6.077177 9.997031 13.545308 7.479258 8.732979 29 C 6.294781 9.453504 12.320240 6.121570 7.912498 30 C 6.766916 10.333552 13.497423 7.299374 8.831776 31 C 8.191442 11.725224 14.758604 8.526329 10.072636 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314332 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865803 3.476939 6.140076 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185412 6.699328 44 H 8.004508 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676110 12.666108 7.030083 7.904703 46 H 4.910273 7.487794 10.185453 4.056381 6.159526 47 H 6.775012 10.844654 14.532181 8.507412 9.611308 48 H 7.118726 9.942332 12.448699 6.294193 8.254973 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723454 12.710782 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457762 1.547261 13 C 4.676621 3.424647 4.417046 11.843388 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703922 12.941577 2.577641 17 C 5.505027 3.702888 4.731616 12.238663 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240383 5.256583 14.238097 3.867873 20 C 6.840059 4.732490 5.278711 13.591577 3.844895 21 C 6.059749 2.198949 1.324540 12.302122 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400055 5.387968 5.502785 14.510716 4.332961 24 C 2.454967 6.712597 8.607647 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759048 4.127519 26 C 3.746239 7.842370 9.618875 4.833165 6.829479 27 C 2.831108 6.586615 8.664893 4.833638 5.645438 28 C 4.880870 8.714126 10.557250 3.511223 7.934497 29 C 4.216773 7.598295 9.692155 3.511351 6.936901 30 C 5.074217 8.609364 10.595638 2.591960 7.986450 31 C 6.468753 9.746027 11.737754 1.163423 9.305564 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970872 2.734713 4.159713 9.485866 2.161044 34 H 4.074954 3.303581 3.919787 11.141777 2.194438 35 H 2.799476 5.293836 7.179041 9.319719 2.834256 36 H 4.064363 5.510670 6.987080 11.066636 2.768446 37 H 3.256432 6.387341 7.988725 10.133150 3.502421 38 H 3.794128 1.917405 4.051975 9.748860 1.934172 39 H 5.280011 3.544847 4.959307 11.540100 2.710778 40 H 7.586876 6.078517 5.815611 15.075744 4.730490 41 H 7.581910 5.305512 5.861629 14.001730 4.714329 42 H 6.413338 3.228129 2.153288 12.907859 4.017076 43 H 3.359356 7.332401 8.683961 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919363 4.961067 45 H 4.111276 8.209244 9.820618 5.633535 7.105771 46 H 2.449959 5.903293 8.063244 5.652172 4.887369 47 H 5.847371 9.634413 11.394770 3.494535 8.903747 48 H 4.845005 7.779912 9.937679 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055353 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688185 8.337503 6.627285 4.732190 27 C 5.224456 5.883584 7.089630 5.357434 4.124226 28 C 7.366640 7.826867 9.445988 7.699120 5.980001 29 C 6.587399 7.148818 8.359954 6.632380 5.509919 30 C 7.549444 8.033872 9.461541 7.706461 6.310485 31 C 8.923873 9.358643 10.762270 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831439 8.593224 6.950186 4.863821 46 H 4.571833 5.323591 6.260967 4.575024 3.717459 47 H 8.306026 8.709642 10.421899 8.682952 6.876285 48 H 7.049860 7.605333 8.620281 6.948002 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662968 7.301157 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126866 9.157732 2.511187 10.493891 10.524525 27 C 8.144112 7.609798 2.482893 9.442477 8.977620 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465710 8.779345 3.762906 10.747294 10.136996 30 C 10.484847 9.992761 4.273870 11.806905 11.365618 31 C 11.831717 11.212115 5.702387 13.139235 12.575102 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103966 4.406802 5.371746 43 H 7.581781 8.340967 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954051 6.368648 5.532803 45 H 9.238811 9.539189 2.745819 10.610357 10.881967 46 H 7.395873 6.665373 2.671191 8.646755 8.018301 47 H 11.250410 11.179504 4.655670 12.619091 12.558320 48 H 9.814872 8.872290 4.630204 11.040458 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826002 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632857 7.949305 0.000000 26 C 8.828433 3.025232 11.105841 1.403814 9.022542 27 C 8.041566 3.778205 9.785981 1.403238 7.817359 28 C 9.876128 4.409237 12.213817 2.425990 9.857287 29 C 9.176632 4.960038 11.021587 2.426899 8.762309 30 C 10.039314 5.218966 12.181358 2.803782 9.743128 31 C 11.268916 6.623843 13.453286 4.232318 10.823895 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666665 3.871360 34 H 2.646680 4.615635 5.107841 6.067940 4.137770 35 H 6.411161 4.871913 5.726664 4.901803 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636887 3.138650 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059321 8.515700 2.162760 9.990761 6.337130 41 H 5.779086 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945255 5.176475 8.215608 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480023 6.223239 8.510752 1.081498 45 H 8.942390 2.727345 11.341562 2.165877 9.362329 46 H 7.479867 4.044897 8.891451 2.147419 7.155951 47 H 10.703487 5.067724 13.198258 3.408812 10.743210 48 H 9.534985 5.902241 11.182550 3.410022 8.901798 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707904 5.028295 6.822350 6.262796 7.067319 34 H 7.066008 6.564282 8.294463 7.870172 8.655767 35 H 6.256887 4.668158 7.194352 5.858270 7.028497 36 H 7.707900 6.349606 8.765010 7.592262 8.719509 37 H 6.543157 5.512462 7.634143 6.767566 7.736773 38 H 6.934137 5.335456 7.797968 6.410959 7.574398 39 H 8.812264 7.056620 9.703353 8.133862 9.406224 40 H 11.149391 10.263996 12.389973 11.596252 12.600454 41 H 11.223373 9.518523 12.161474 10.600353 11.882889 42 H 9.150939 8.588383 10.278325 9.779107 10.570091 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581283 8.231365 10.303971 9.056072 10.066697 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387477 3.251306 0.000000 34 H 10.019270 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044181 2.473664 4.855103 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436858 41 H 13.029527 5.807204 6.601972 6.115736 5.556075 42 H 11.845455 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398420 5.927470 44 H 11.051061 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863152 7.048873 6.739104 46 H 4.596370 5.574225 4.594977 6.094890 3.779720 47 H 2.676302 8.956377 7.684084 9.112672 8.223829 48 H 2.676193 8.049180 6.786237 8.418458 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187053 4.508346 5.357645 4.703174 43 H 6.815520 5.592635 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033940 6.786133 7.429892 9.305715 11.177201 46 H 5.498507 4.863231 4.476311 6.057099 9.519907 47 H 9.759722 8.564831 8.809390 10.753046 13.285381 48 H 7.824554 7.156775 6.530034 8.121790 11.946770 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290784 0.000000 45 H 11.653428 9.142857 2.248909 10.002684 0.000000 46 H 8.511179 8.086802 4.799164 7.546908 4.298550 47 H 13.206599 11.058700 4.699854 11.195297 2.451375 48 H 10.553495 10.223772 6.348142 9.081267 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799406782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2411 905. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000454 -0.000003148 -0.000002088 2 9 0.000000296 -0.000002305 -0.000000773 3 9 -0.000000153 0.000001459 -0.000000248 4 8 -0.000000200 0.000001488 0.000000598 5 7 0.000000022 -0.000000985 0.000002885 6 7 0.000000096 -0.000000237 -0.000001374 7 7 -0.000000179 0.000000356 0.000003784 8 7 -0.000000092 -0.000001078 0.000005275 9 7 -0.000000276 0.000002387 0.000000013 10 6 -0.000000012 0.000000100 0.000000091 11 6 0.000000098 -0.000000386 -0.000001696 12 6 0.000000106 -0.000001342 0.000001321 13 6 -0.000000038 0.000000432 -0.000000007 14 6 -0.000000031 0.000001103 -0.000002865 15 6 0.000000160 -0.000001073 -0.000001647 16 6 0.000000098 -0.000000755 -0.000000444 17 6 -0.000000251 0.000002009 0.000000314 18 6 0.000000193 -0.000001223 -0.000001431 19 6 0.000000062 -0.000000454 -0.000000528 20 6 -0.000000279 0.000002379 0.000000253 21 6 0.000000102 -0.000001901 0.000003859 22 6 0.000000387 -0.000002825 -0.000001855 23 6 -0.000000134 0.000001129 -0.000000167 24 6 0.000000090 -0.000000466 -0.000001133 25 6 -0.000000148 0.000000225 0.000005101 26 6 0.000000202 -0.000001384 -0.000001244 27 6 -0.000000131 0.000001203 -0.000000731 28 6 0.000000099 -0.000000662 -0.000000923 29 6 -0.000000227 0.000001952 -0.000000458 30 6 -0.000000093 0.000001021 -0.000000540 31 6 -0.000000173 0.000001784 -0.000000249 32 1 0.000000227 -0.000001344 -0.000002137 33 1 0.000000122 -0.000001503 0.000001435 34 1 0.000000266 -0.000002499 0.000000872 35 1 -0.000000162 0.000002073 -0.000002442 36 1 -0.000000084 0.000001589 -0.000002918 37 1 0.000000053 0.000000727 -0.000004105 38 1 -0.000000236 0.000001544 0.000001803 39 1 -0.000000367 0.000002962 0.000000642 40 1 0.000000195 -0.000001420 -0.000000856 41 1 -0.000000436 0.000003602 0.000000513 42 1 0.000000234 -0.000003022 0.000003430 43 1 0.000000503 -0.000003833 -0.000002009 44 1 -0.000000349 0.000001215 0.000006066 45 1 0.000000365 -0.000002684 -0.000001578 46 1 -0.000000200 0.000001922 -0.000000651 47 1 0.000000198 -0.000001383 -0.000001039 48 1 -0.000000376 0.000003248 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001644 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 0.000000008 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= -2.64D-11 DEPred=-6.39D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.52274031D-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: 0.88557 0.11443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000135 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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-0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D115 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.050827D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712729 2.562056 2 9 0 -3.569344 -1.145706 1.730542 3 9 0 -7.009921 -1.112718 -1.440163 4 8 0 -0.873815 0.292682 -1.257336 5 7 0 -2.132550 2.040587 0.733017 6 7 0 1.550751 -1.017046 0.228924 7 7 0 -1.825362 2.744009 -0.379313 8 7 0 -3.487077 3.761025 0.754712 9 7 0 8.663319 0.924567 -1.671486 10 6 0 -1.561680 -0.208908 -0.138298 11 6 0 -0.886405 -1.561309 0.255638 12 6 0 -1.439515 0.801500 1.027108 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512144 -0.941747 15 6 0 0.478816 -1.382257 0.865501 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240508 -1.770140 18 6 0 2.652606 -0.967580 1.054377 19 6 0 -5.304029 -1.136674 0.169141 20 6 0 -4.850820 -0.454926 -2.114216 21 6 0 -3.124118 2.658677 1.393066 22 6 0 2.404560 -1.314509 2.360302 23 6 0 -5.722123 -0.899994 -1.132115 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667969 3.763304 -0.322875 26 6 0 5.112981 -0.515824 1.274675 27 6 0 4.036574 -0.219733 -0.866590 28 6 0 6.325375 -0.133906 0.724832 29 6 0 5.244006 0.163783 -1.428388 30 6 0 6.398409 0.209068 -0.633941 31 6 0 7.646694 0.603407 -1.205778 32 1 0 -1.526328 -2.011770 1.020297 33 1 0 -0.381738 1.026955 1.184763 34 1 0 -1.860916 0.400214 1.948563 35 1 0 -0.152378 -2.098512 -1.711914 36 1 0 -1.796674 -2.676632 -1.370941 37 1 0 -0.403210 -3.478145 -0.625110 38 1 0 -1.073601 1.247764 -1.313417 39 1 0 -2.815782 0.099171 -2.521705 40 1 0 -5.988855 -1.485954 0.932598 41 1 0 -5.210555 -0.283234 -3.122437 42 1 0 -3.537362 2.281093 2.318016 43 1 0 3.087669 -1.359739 3.196367 44 1 0 -2.682475 4.530205 -1.085300 45 1 0 5.078454 -0.778246 2.326750 46 1 0 3.139406 -0.256283 -1.473931 47 1 0 7.217704 -0.099708 1.340629 48 1 0 5.299197 0.428960 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074704 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813516 7 N 5.929272 4.756348 6.548235 2.772249 1.351461 8 N 7.155216 5.003501 6.401662 4.786113 2.189777 9 N 9.352502 12.864598 15.806786 9.567013 11.116561 10 C 3.860814 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661277 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141732 5.201618 6.621350 25 C 7.071424 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717072 12.437499 6.550305 7.702360 27 C 4.977345 8.090273 11.097362 4.952491 6.762091 28 C 6.077177 9.997032 13.545308 7.479258 8.732982 29 C 6.294781 9.453505 12.320240 6.121570 7.912499 30 C 6.766916 10.333553 13.497423 7.299374 8.831778 31 C 8.191442 11.725225 14.758603 8.526329 10.072638 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269230 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314332 6.347021 3.356147 2.059651 35 H 4.385579 4.943076 6.933363 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111495 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207316 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865803 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185412 6.699327 44 H 8.004507 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676111 12.666109 7.030083 7.904706 46 H 4.910273 7.487794 10.185453 4.056380 6.159525 47 H 6.775012 10.844655 14.532181 8.507413 9.611311 48 H 7.118726 9.942332 12.448699 6.294192 8.254973 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723456 12.710785 0.000000 10 C 3.236537 2.974447 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589694 2.429041 3.609086 10.457763 1.547261 13 C 4.676621 3.424647 4.417046 11.843388 1.535092 14 C 3.025818 5.383727 7.030214 10.099182 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525703 4.317970 4.703922 12.941577 2.577641 17 C 5.505027 3.702888 4.731615 12.238663 2.548810 18 C 1.377645 5.990288 7.755334 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238098 3.867873 20 C 6.840059 4.732490 5.278710 13.591577 3.844895 21 C 6.059750 2.198949 1.324540 12.302125 3.606845 22 C 2.315221 6.470649 7.940426 7.774371 4.816266 23 C 7.400056 5.387969 5.502785 14.510716 4.332961 24 C 2.454967 6.712598 8.607649 5.395741 5.558476 25 C 6.399518 1.323683 1.353564 11.759051 4.127519 26 C 3.746239 7.842372 9.618878 4.833165 6.829480 27 C 2.831108 6.586615 8.664893 4.833638 5.645438 28 C 4.880870 8.714129 10.557253 3.511223 7.934498 29 C 4.216773 7.598295 9.692156 3.511351 6.936901 30 C 5.074217 8.609366 10.595641 2.591960 7.986451 31 C 6.468753 9.746029 11.737757 1.163423 9.305565 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970873 2.734713 4.159713 9.485868 2.161044 34 H 4.074955 3.303581 3.919787 11.141778 2.194438 35 H 2.799476 5.293837 7.179041 9.319718 2.834256 36 H 4.064363 5.510671 6.987080 11.066635 2.768446 37 H 3.256431 6.387341 7.988725 10.133149 3.502421 38 H 3.794128 1.917405 4.051975 9.748861 1.934172 39 H 5.280010 3.544847 4.959306 11.540100 2.710778 40 H 7.586876 6.078517 5.815611 15.075744 4.730490 41 H 7.581910 5.305512 5.861629 14.001729 4.714329 42 H 6.413339 3.228129 2.153288 12.907862 4.017075 43 H 3.359356 7.332401 8.683961 7.746091 5.836167 44 H 7.100661 2.103225 2.150503 11.919366 4.961067 45 H 4.111276 8.209247 9.820622 5.633535 7.105772 46 H 2.449959 5.903292 8.063243 5.652172 4.887369 47 H 5.847371 9.634416 11.394774 3.494535 8.903748 48 H 4.845004 7.779912 9.937680 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585572 7.055353 5.333667 3.585249 25 C 5.644480 3.479057 4.239465 6.575312 6.147462 26 C 6.174473 6.688187 8.337503 6.627284 4.732190 27 C 5.224456 5.883584 7.089630 5.357434 4.124226 28 C 7.366640 7.826868 9.445989 7.699119 5.980001 29 C 6.587399 7.148818 8.359954 6.632380 5.509919 30 C 7.549444 8.033873 9.461541 7.706461 6.310485 31 C 8.923873 9.358645 10.762271 9.011566 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831441 8.593225 6.950185 4.863821 46 H 4.571833 5.323591 6.260966 4.575025 3.717459 47 H 8.306026 8.709645 10.421900 8.682951 6.876285 48 H 7.049859 7.605333 8.620280 6.948002 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126867 9.157733 2.511187 10.493892 10.524525 27 C 8.144112 7.609797 2.482893 9.442477 8.977620 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465710 8.779344 3.762906 10.747294 10.136996 30 C 10.484848 9.992761 4.273870 11.806906 11.365618 31 C 11.831717 11.212115 5.702387 13.139236 12.575102 32 H 2.737901 3.859546 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116343 35 H 4.550023 3.846057 4.098696 5.568034 4.993855 36 H 3.346536 3.010269 5.347815 4.128542 3.849188 37 H 4.527171 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803312 7.103967 4.406802 5.371745 43 H 7.581781 8.340967 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954052 6.368648 5.532803 45 H 9.238812 9.539189 2.745819 10.610358 10.881967 46 H 7.395873 6.665373 2.671191 8.646755 8.018300 47 H 11.250411 11.179504 4.655670 12.619092 12.558320 48 H 9.814871 8.872289 4.630204 11.040457 10.194954 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826004 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949306 0.000000 26 C 8.828436 3.025232 11.105841 1.403814 9.022544 27 C 8.041567 3.778205 9.785980 1.403238 7.817360 28 C 9.876131 4.409237 12.213817 2.425990 9.857290 29 C 9.176633 4.960038 11.021587 2.426899 8.762309 30 C 10.039316 5.218966 12.181358 2.803782 9.743130 31 C 11.268918 6.623843 13.453286 4.232318 10.823897 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666666 3.871360 34 H 2.646680 4.615636 5.107841 6.067941 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781688 4.315394 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354973 7.593357 38 H 3.677002 5.670896 5.123913 5.636888 3.138650 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990761 6.337130 41 H 5.779085 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945256 5.176475 8.215609 3.150730 43 H 7.614844 1.080596 9.826472 2.948716 8.471009 44 H 3.136871 8.480023 6.223239 8.510754 1.081498 45 H 8.942393 2.727345 11.341562 2.165877 9.362332 46 H 7.479866 4.044896 8.891450 2.147419 7.155950 47 H 10.703491 5.067724 13.198259 3.408812 10.743213 48 H 9.534986 5.902241 11.182550 3.410022 8.901798 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707907 5.028296 6.822353 6.262797 7.067321 34 H 7.066010 6.564283 8.294465 7.870173 8.655768 35 H 6.256886 4.668158 7.194351 5.858270 7.028496 36 H 7.707899 6.349606 8.765009 7.592262 8.719508 37 H 6.543156 5.512462 7.634142 6.767565 7.736772 38 H 6.934138 5.335456 7.797969 6.410959 7.574399 39 H 8.812265 7.056619 9.703353 8.133861 9.406224 40 H 11.149392 10.263996 12.389974 11.596252 12.600455 41 H 11.223373 9.518522 12.161474 10.600353 11.882888 42 H 9.150942 8.588384 10.278328 9.779109 10.570094 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581286 8.231365 10.303973 9.056073 10.066699 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387479 3.251306 0.000000 34 H 10.019272 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267539 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044180 2.473664 4.855104 4.877538 1.774104 38 H 8.744732 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494255 6.149639 4.650774 6.436857 41 H 13.029527 5.807204 6.601972 6.115736 5.556075 42 H 11.845457 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666866 5.398420 5.927471 44 H 11.051064 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863155 7.048876 6.739104 46 H 4.596370 5.574225 4.594976 6.094889 3.779720 47 H 2.676302 8.956377 7.684086 9.112675 8.223828 48 H 2.676193 8.049180 6.786237 8.418458 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592635 6.667337 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033939 6.786131 7.429894 9.305716 11.177202 46 H 5.498507 4.863231 4.476310 6.057098 9.519906 47 H 9.759721 8.564829 8.809391 10.753046 13.285382 48 H 7.824554 7.156775 6.530033 8.121790 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806058 4.167960 9.290784 0.000000 45 H 11.653428 9.142861 2.248909 10.002688 0.000000 46 H 8.511178 8.086802 4.799164 7.546906 4.298550 47 H 13.206599 11.058704 4.699854 11.195301 2.451375 48 H 10.553494 10.223772 6.348142 9.081267 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799205889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000399 -0.000003178 -0.000002100 2 9 0.000000298 -0.000002301 -0.000000785 3 9 -0.000000175 0.000001467 -0.000000244 4 8 -0.000000185 0.000001470 0.000000605 5 7 -0.000000071 -0.000001042 0.000003080 6 7 0.000000037 -0.000000225 -0.000001297 7 7 -0.000000134 0.000000362 0.000003621 8 7 0.000000037 -0.000001186 0.000005300 9 7 -0.000000303 0.000002422 0.000000035 10 6 -0.000000018 0.000000055 0.000000070 11 6 0.000000106 -0.000000372 -0.000001658 12 6 0.000000145 -0.000001401 0.000001290 13 6 -0.000000063 0.000000437 -0.000000011 14 6 -0.000000031 0.000001107 -0.000002858 15 6 0.000000230 -0.000001063 -0.000001697 16 6 0.000000102 -0.000000750 -0.000000451 17 6 -0.000000229 0.000001998 0.000000340 18 6 0.000000166 -0.000001190 -0.000001544 19 6 0.000000084 -0.000000442 -0.000000506 20 6 -0.000000287 0.000002378 0.000000242 21 6 0.000000065 -0.000001777 0.000003812 22 6 0.000000412 -0.000002851 -0.000001826 23 6 -0.000000126 0.000001130 -0.000000171 24 6 0.000000094 -0.000000468 -0.000001168 25 6 -0.000000274 0.000000334 0.000005138 26 6 0.000000176 -0.000001363 -0.000001236 27 6 -0.000000098 0.000001170 -0.000000736 28 6 0.000000109 -0.000000622 -0.000000932 29 6 -0.000000231 0.000001912 -0.000000426 30 6 -0.000000138 0.000001015 -0.000000561 31 6 -0.000000137 0.000001767 -0.000000265 32 1 0.000000230 -0.000001341 -0.000002145 33 1 0.000000135 -0.000001492 0.000001434 34 1 0.000000259 -0.000002493 0.000000875 35 1 -0.000000161 0.000002071 -0.000002442 36 1 -0.000000084 0.000001589 -0.000002922 37 1 0.000000050 0.000000728 -0.000004109 38 1 -0.000000249 0.000001554 0.000001810 39 1 -0.000000366 0.000002958 0.000000638 40 1 0.000000192 -0.000001416 -0.000000855 41 1 -0.000000440 0.000003602 0.000000511 42 1 0.000000267 -0.000003010 0.000003392 43 1 0.000000531 -0.000003840 -0.000001978 44 1 -0.000000335 0.000001184 0.000006078 45 1 0.000000362 -0.000002661 -0.000001557 46 1 -0.000000188 0.000001897 -0.000000646 47 1 0.000000202 -0.000001352 -0.000001027 48 1 -0.000000366 0.000003229 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001643 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 0.000000047 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= 4.75D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.37512285D-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: 0.08526 0.91474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000290 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 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1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.085146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712734 2.562055 2 9 0 -3.569343 -1.145705 1.730543 3 9 0 -7.009922 -1.112715 -1.440160 4 8 0 -0.873816 0.292680 -1.257338 5 7 0 -2.132547 2.040587 0.733015 6 7 0 1.550750 -1.017047 0.228923 7 7 0 -1.825360 2.744007 -0.379316 8 7 0 -3.487072 3.761026 0.754711 9 7 0 8.663317 0.924574 -1.671483 10 6 0 -1.561680 -0.208909 -0.138299 11 6 0 -0.886406 -1.561311 0.255637 12 6 0 -1.439513 0.801499 1.027106 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512146 -0.941748 15 6 0 0.478815 -1.382259 0.865500 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240509 -1.770140 18 6 0 2.652605 -0.967582 1.054377 19 6 0 -5.304029 -1.136671 0.169143 20 6 0 -4.850822 -0.454925 -2.114215 21 6 0 -3.124113 2.658679 1.393065 22 6 0 2.404560 -1.314514 2.360301 23 6 0 -5.722124 -0.899992 -1.132112 24 6 0 3.949582 -0.565402 0.490622 25 6 0 -2.667966 3.763304 -0.322877 26 6 0 5.112980 -0.515823 1.274676 27 6 0 4.036573 -0.219733 -0.866590 28 6 0 6.325373 -0.133903 0.724834 29 6 0 5.244005 0.163785 -1.428387 30 6 0 6.398408 0.209071 -0.633939 31 6 0 7.646693 0.603412 -1.205776 32 1 0 -1.526329 -2.011772 1.020296 33 1 0 -0.381736 1.026953 1.184760 34 1 0 -1.860914 0.400214 1.948562 35 1 0 -0.152379 -2.098514 -1.711915 36 1 0 -1.796675 -2.676633 -1.370942 37 1 0 -0.403212 -3.478147 -0.625111 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815783 0.099169 -2.521706 40 1 0 -5.988855 -1.485951 0.932601 41 1 0 -5.210557 -0.283234 -3.122435 42 1 0 -3.537356 2.281095 2.318016 43 1 0 3.087668 -1.359744 3.196366 44 1 0 -2.682472 4.530204 -1.085302 45 1 0 5.078452 -0.778244 2.326751 46 1 0 3.139406 -0.256284 -1.473932 47 1 0 7.217702 -0.099703 1.340631 48 1 0 5.299196 0.428962 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813514 7 N 5.929275 4.756348 6.548235 2.772249 1.351461 8 N 7.155218 5.003502 6.401662 4.786113 2.189777 9 N 9.352503 12.864596 15.806786 9.567012 11.116554 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139857 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141733 5.201618 6.621346 25 C 7.071426 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717070 12.437498 6.550305 7.702356 27 C 4.977345 8.090271 11.097362 4.952491 6.762087 28 C 6.077177 9.997030 13.545308 7.479258 8.732977 29 C 6.294781 9.453503 12.320241 6.121569 7.912495 30 C 6.766916 10.333550 13.497423 7.299374 8.831773 31 C 8.191442 11.725223 14.758604 8.526328 10.072632 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886554 5.443213 3.111494 5.176061 37 H 3.822161 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865804 3.476939 6.140077 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185413 6.699328 44 H 8.004509 6.397770 7.120062 4.610580 3.131596 45 H 4.432606 8.676109 12.666108 7.030083 7.904702 46 H 4.910273 7.487793 10.185454 4.056380 6.159522 47 H 6.775012 10.844653 14.532181 8.507412 9.611305 48 H 7.118726 9.942331 12.448700 6.294192 8.254969 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723450 12.710776 0.000000 10 C 3.236536 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457759 1.547261 13 C 4.676621 3.424646 4.417047 11.843387 1.535092 14 C 3.025819 5.383726 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703922 12.941576 2.577641 17 C 5.505027 3.702887 4.731617 12.238663 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445026 19 C 6.856084 5.240383 5.256583 14.238097 3.867873 20 C 6.840059 4.732490 5.278712 13.591578 3.844895 21 C 6.059748 2.198949 1.324540 12.302117 3.606845 22 C 2.315221 6.470650 7.940425 7.774371 4.816266 23 C 7.400056 5.387968 5.502786 14.510716 4.332961 24 C 2.454967 6.712595 8.607645 5.395741 5.558475 25 C 6.399516 1.323683 1.353564 11.759043 4.127519 26 C 3.746239 7.842369 9.618872 4.833165 6.829479 27 C 2.831108 6.586612 8.664889 4.833638 5.645437 28 C 4.880870 8.714124 10.557246 3.511223 7.934496 29 C 4.216773 7.598291 9.692150 3.511351 6.936900 30 C 5.074217 8.609361 10.595634 2.591960 7.986449 31 C 6.468753 9.746023 11.737749 1.163423 9.305563 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970870 2.734713 4.159713 9.485863 2.161044 34 H 4.074953 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834256 36 H 4.064364 5.510670 6.987081 11.066637 2.768446 37 H 3.256433 6.387341 7.988726 10.133153 3.502421 38 H 3.794127 1.917405 4.051975 9.748858 1.934172 39 H 5.280011 3.544847 4.959307 11.540100 2.710778 40 H 7.586876 6.078517 5.815611 15.075743 4.730490 41 H 7.581911 5.305512 5.861630 14.001730 4.714329 42 H 6.413336 3.228129 2.153288 12.907854 4.017076 43 H 3.359356 7.332402 8.683961 7.746091 5.836167 44 H 7.100659 2.103225 2.150503 11.919359 4.961067 45 H 4.111276 8.209244 9.820616 5.633535 7.105771 46 H 2.449959 5.903290 8.063240 5.652172 4.887368 47 H 5.847371 9.634411 11.394767 3.494535 8.903747 48 H 4.845004 7.779908 9.937674 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688183 8.337502 6.627285 4.732190 27 C 5.224456 5.883581 7.089630 5.357435 4.124226 28 C 7.366640 7.826864 9.445988 7.699120 5.980001 29 C 6.587399 7.148815 8.359953 6.632382 5.509919 30 C 7.549444 8.033869 9.461540 7.706463 6.310485 31 C 8.923874 9.358640 10.762270 9.011568 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626686 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831438 8.593224 6.950187 4.863821 46 H 4.571833 5.323588 6.260966 4.575025 3.717459 47 H 8.306026 8.709640 10.421899 8.682953 6.876285 48 H 7.049860 7.605329 8.620280 6.948003 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828979 4.544744 4.997706 22 C 6.662967 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178480 25 C 4.912885 4.341655 7.251661 5.585756 5.076141 26 C 9.126866 9.157733 2.511187 10.493890 10.524525 27 C 8.144111 7.609798 2.482893 9.442477 8.977621 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465710 8.779345 3.762906 10.747294 10.136996 30 C 10.484846 9.992761 4.273870 11.806905 11.365618 31 C 11.831716 11.212116 5.702387 13.139235 12.575103 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846059 4.098697 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103964 4.406803 5.371747 43 H 7.581780 8.340968 2.220628 8.923812 9.593779 44 H 5.799101 4.891737 7.954051 6.368647 5.532803 45 H 9.238810 9.539189 2.745819 10.610357 10.881967 46 H 7.395873 6.665374 2.671191 8.646755 8.018301 47 H 11.250409 11.179504 4.655670 12.619090 12.558320 48 H 9.814871 8.872290 4.630204 11.040458 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.825999 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949303 0.000000 26 C 8.828430 3.025232 11.105841 1.403814 9.022540 27 C 8.041562 3.778205 9.785981 1.403238 7.817356 28 C 9.876125 4.409237 12.213817 2.425990 9.857285 29 C 9.176628 4.960038 11.021588 2.426899 8.762304 30 C 10.039310 5.218966 12.181358 2.803782 9.743124 31 C 11.268911 6.623843 13.453286 4.232318 10.823891 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824632 6.131946 4.666662 3.871360 34 H 2.646680 4.615635 5.107841 6.067937 4.137770 35 H 6.411161 4.871913 5.726665 4.901804 6.528286 36 H 6.153647 5.781688 4.315396 6.398609 6.582581 37 H 7.009777 4.634391 5.932517 5.354975 7.593357 38 H 3.677002 5.670898 5.123913 5.636887 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275813 40 H 5.059321 8.515699 2.162760 9.990760 6.337129 41 H 5.779087 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945254 5.176476 8.215605 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223239 8.510751 1.081498 45 H 8.942388 2.727345 11.341561 2.165877 9.362328 46 H 7.479863 4.044896 8.891451 2.147419 7.155947 47 H 10.703483 5.067724 13.198258 3.408812 10.743207 48 H 9.534980 5.902241 11.182551 3.410022 8.901793 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707902 5.028292 6.822348 6.262792 7.067316 34 H 7.066006 6.564279 8.294461 7.870169 8.655763 35 H 6.256887 4.668159 7.194352 5.858271 7.028498 36 H 7.707900 6.349607 8.765011 7.592263 8.719510 37 H 6.543159 5.512464 7.634145 6.767568 7.736775 38 H 6.934137 5.335455 7.797967 6.410957 7.574397 39 H 8.812265 7.056620 9.703354 8.133862 9.406225 40 H 11.149390 10.263995 12.389972 11.596251 12.600454 41 H 11.223373 9.518524 12.161475 10.600354 11.882889 42 H 9.150936 8.588380 10.278321 9.779103 10.570087 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581282 8.231361 10.303968 9.056068 10.066693 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387474 3.251306 0.000000 34 H 10.019267 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744730 4.034321 2.601602 3.461029 3.493567 39 H 10.556957 4.320248 4.530260 4.581015 3.546731 40 H 13.959450 4.494254 6.149639 4.650774 6.436859 41 H 13.029528 5.807203 6.601972 6.115736 5.556076 42 H 11.845450 4.914979 3.579816 2.546502 6.846853 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051057 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863151 7.048872 6.739105 46 H 4.596370 5.574225 4.594973 6.094887 3.779721 47 H 2.676302 8.956377 7.684081 9.112670 8.223829 48 H 2.676193 8.049180 6.786232 8.418454 6.057727 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508346 5.357646 4.703175 43 H 6.815520 5.592634 6.667339 8.347186 9.355417 44 H 7.266686 8.339094 3.662640 4.659946 7.155293 45 H 8.033940 6.786134 7.429893 9.305716 11.177200 46 H 5.498508 4.863233 4.476309 6.057099 9.519907 47 H 9.759723 8.564832 8.809390 10.753047 13.285380 48 H 7.824556 7.156778 6.530031 8.121791 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653429 9.142855 2.248909 10.002684 0.000000 46 H 8.511179 8.086798 4.799164 7.546904 4.298550 47 H 13.206600 11.058696 4.699854 11.195295 2.451375 48 H 10.553496 10.223767 6.348142 9.081262 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799852556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2612 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1283 573. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000334 -0.000003166 -0.000002068 2 9 0.000000284 -0.000002304 -0.000000796 3 9 -0.000000175 0.000001450 -0.000000262 4 8 -0.000000168 0.000001459 0.000000611 5 7 -0.000000138 -0.000001140 0.000003261 6 7 -0.000000011 -0.000000311 -0.000001218 7 7 0.000000017 0.000000466 0.000003488 8 7 0.000000118 -0.000001366 0.000005250 9 7 -0.000000312 0.000002361 0.000000022 10 6 -0.000000017 0.000000032 0.000000043 11 6 0.000000137 -0.000000394 -0.000001614 12 6 0.000000195 -0.000001476 0.000001276 13 6 -0.000000071 0.000000454 0.000000022 14 6 -0.000000029 0.000001123 -0.000002853 15 6 0.000000302 -0.000001001 -0.000001781 16 6 0.000000110 -0.000000746 -0.000000445 17 6 -0.000000235 0.000002013 0.000000335 18 6 0.000000144 -0.000001173 -0.000001690 19 6 0.000000095 -0.000000459 -0.000000506 20 6 -0.000000279 0.000002386 0.000000230 21 6 -0.000000053 -0.000001620 0.000003758 22 6 0.000000431 -0.000002821 -0.000001796 23 6 -0.000000132 0.000001126 -0.000000155 24 6 0.000000081 -0.000000456 -0.000001188 25 6 -0.000000420 0.000000450 0.000005242 26 6 0.000000156 -0.000001396 -0.000001235 27 6 -0.000000099 0.000001212 -0.000000699 28 6 0.000000137 -0.000000669 -0.000000908 29 6 -0.000000287 0.000001933 -0.000000428 30 6 -0.000000188 0.000001004 -0.000000572 31 6 -0.000000061 0.000001826 -0.000000283 32 1 0.000000230 -0.000001338 -0.000002155 33 1 0.000000143 -0.000001472 0.000001437 34 1 0.000000250 -0.000002486 0.000000872 35 1 -0.000000168 0.000002066 -0.000002440 36 1 -0.000000083 0.000001583 -0.000002923 37 1 0.000000050 0.000000732 -0.000004113 38 1 -0.000000259 0.000001566 0.000001817 39 1 -0.000000364 0.000002970 0.000000638 40 1 0.000000191 -0.000001424 -0.000000859 41 1 -0.000000440 0.000003605 0.000000508 42 1 0.000000289 -0.000003026 0.000003352 43 1 0.000000554 -0.000003834 -0.000001940 44 1 -0.000000313 0.000001153 0.000006089 45 1 0.000000371 -0.000002681 -0.000001555 46 1 -0.000000179 0.000001922 -0.000000633 47 1 0.000000221 -0.000001378 -0.000001029 48 1 -0.000000362 0.000003244 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001646 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 0.000000040 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= -5.18D-11 DEPred=-2.09D-12 R= 2.49D+01 Trust test= 2.49D+01 RLast= 7.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.47274227D-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= 5.24893237D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002476 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.033805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712696 2.562063 2 9 0 -3.569349 -1.145719 1.730535 3 9 0 -7.009911 -1.112731 -1.440187 4 8 0 -0.873814 0.292700 -1.257323 5 7 0 -2.132569 2.040587 0.733033 6 7 0 1.550756 -1.017040 0.228923 7 7 0 -1.825378 2.744019 -0.379290 8 7 0 -3.487110 3.761014 0.754729 9 7 0 8.663335 0.924514 -1.671505 10 6 0 -1.561682 -0.208899 -0.138291 11 6 0 -0.886401 -1.561299 0.255640 12 6 0 -1.439528 0.801503 1.027120 13 6 0 -3.038332 -0.457154 -0.476494 14 6 0 -0.805040 -2.512130 -0.941747 15 6 0 0.478819 -1.382242 0.865503 16 6 0 -3.969025 -0.908911 0.460807 17 6 0 -3.519357 -0.240499 -1.770142 18 6 0 2.652610 -0.967566 1.054377 19 6 0 -5.304027 -1.136687 0.169125 20 6 0 -4.850812 -0.454922 -2.114226 21 6 0 -3.124147 2.658665 1.393078 22 6 0 2.404562 -1.314481 2.360306 23 6 0 -5.722116 -0.900001 -1.132131 24 6 0 3.949589 -0.565399 0.490618 25 6 0 -2.667994 3.763308 -0.322851 26 6 0 5.112985 -0.515809 1.274674 27 6 0 4.036584 -0.219757 -0.866600 28 6 0 6.325381 -0.133904 0.724827 29 6 0 5.244019 0.163745 -1.428402 30 6 0 6.398420 0.209043 -0.633952 31 6 0 7.646708 0.603367 -1.205794 32 1 0 -1.526322 -2.011765 1.020298 33 1 0 -0.381753 1.026965 1.184781 34 1 0 -1.860929 0.400210 1.948572 35 1 0 -0.152373 -2.098493 -1.711913 36 1 0 -1.796666 -2.676622 -1.370940 37 1 0 -0.403196 -3.478130 -0.625113 38 1 0 -1.073604 1.247782 -1.313400 39 1 0 -2.815774 0.099188 -2.521702 40 1 0 -5.988854 -1.485976 0.932576 41 1 0 -5.210543 -0.283226 -3.122447 42 1 0 -3.537395 2.281071 2.318022 43 1 0 3.087670 -1.359702 3.196371 44 1 0 -2.682501 4.530213 -1.085271 45 1 0 5.078454 -0.778209 2.326754 46 1 0 3.139419 -0.256317 -1.473944 47 1 0 7.217708 -0.099695 1.340626 48 1 0 5.299214 0.428902 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753466 4.678892 0.000000 4 O 4.610007 4.273436 6.297647 0.000000 5 N 5.074688 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337309 8.722391 3.130956 4.813533 7 N 5.929255 4.756349 6.548236 2.772252 1.351461 8 N 7.155200 5.003498 6.401654 4.786112 2.189776 9 N 9.352503 12.864615 15.806787 9.567024 11.116608 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386006 2.407819 1.449870 13 C 5.017452 2.372145 4.139073 2.420148 2.919259 14 C 3.916598 4.080389 6.380218 2.823366 5.029360 15 C 1.749877 4.146311 7.840276 3.023481 4.307280 16 C 5.229547 1.352045 3.591979 3.738471 3.485142 17 C 6.259291 3.616166 3.612980 2.747032 3.659566 18 C 2.537944 6.261126 9.980393 4.400897 5.661289 19 C 6.536956 2.333921 2.345315 4.868746 4.524512 20 C 7.405382 4.111147 2.355579 4.136391 4.660826 21 C 5.958088 3.845182 6.111463 4.205522 1.341979 22 C 1.711924 6.009386 10.154642 5.139846 5.872824 23 C 7.498000 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642552 11.141733 5.201620 6.621373 25 C 7.071407 5.396979 6.623929 4.017143 2.090296 26 C 4.702048 8.717082 12.437500 6.550302 7.702376 27 C 4.977345 8.090287 11.097363 4.952504 6.762133 28 C 6.077176 9.997045 13.545309 7.479259 8.733006 29 C 6.294782 9.453520 12.320241 6.121584 7.912547 30 C 6.766916 10.333567 13.497424 7.299383 8.831817 31 C 8.191442 11.725241 14.758605 8.526340 10.072682 32 H 2.767060 2.329900 6.077171 3.305130 4.107507 33 H 3.269211 3.896046 7.443201 2.597141 2.072888 34 H 3.415765 2.314333 6.347022 3.356146 2.059651 35 H 4.385586 4.943071 6.933354 2.538688 5.199127 36 H 4.784630 3.886543 5.443205 3.111501 5.176060 37 H 3.822175 4.584075 7.064569 3.852315 5.940668 38 H 5.207301 4.606856 6.389666 0.977364 2.436768 39 H 6.469595 4.494351 4.497689 2.325362 3.850858 40 H 6.938585 2.570314 2.609957 5.841488 5.229474 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865791 3.476931 6.140065 4.881739 2.131562 43 H 2.446002 6.819852 11.113947 6.185401 6.699321 44 H 8.004489 6.397770 7.120060 4.610582 3.131596 45 H 4.432605 8.676119 12.666109 7.030075 7.904708 46 H 4.910274 7.487809 10.185454 4.056400 6.159576 47 H 6.775011 10.844667 14.532182 8.507411 9.611330 48 H 7.118726 9.942349 12.448700 6.294213 8.255031 6 7 8 9 10 6 N 0.000000 7 N 5.090557 0.000000 8 N 6.963216 2.254247 0.000000 9 N 7.613807 10.723504 12.710849 0.000000 10 C 3.236542 2.974449 4.501663 10.401267 0.000000 11 C 2.497331 4.452031 5.944728 10.054383 1.562104 12 C 3.589709 2.429041 3.609086 10.457799 1.547261 13 C 4.676624 3.424648 4.417041 11.843398 1.535092 14 C 3.025812 5.383731 7.030211 10.099169 2.554001 15 C 1.299097 4.887215 6.495687 8.873772 2.558902 16 C 5.525707 4.317972 4.703916 12.941589 2.577641 17 C 5.505027 3.702888 4.731609 12.238667 2.548809 18 C 1.377645 5.990296 7.755348 6.865801 4.445029 19 C 6.856087 5.240385 5.256576 14.238106 3.867873 20 C 6.840058 4.732491 5.278703 13.591579 3.844895 21 C 6.059768 2.198949 1.324539 12.302183 3.606843 22 C 2.315221 6.470642 7.940424 7.774370 4.816263 23 C 7.400056 5.387970 5.502777 14.510720 4.332961 24 C 2.454967 6.712618 8.607677 5.395741 5.558482 25 C 6.399534 1.323683 1.353564 11.759109 4.127520 26 C 3.746239 7.842383 9.618898 4.833166 6.829483 27 C 2.831109 6.586657 8.664943 4.833638 5.645453 28 C 4.880870 8.714149 10.557285 3.511224 7.934504 29 C 4.216774 7.598344 9.692215 3.511351 6.936917 30 C 5.074218 8.609403 10.595691 2.591960 7.986463 31 C 6.468753 9.746072 11.737815 1.163423 9.305578 32 H 3.329288 4.966464 6.102475 10.940596 2.143339 33 H 2.970894 2.734712 4.159713 9.485910 2.161044 34 H 4.074971 3.303581 3.919787 11.141813 2.194438 35 H 2.799470 5.293841 7.179040 9.319706 2.834255 36 H 4.064358 5.510676 6.987076 11.066623 2.768447 37 H 3.256419 6.387345 7.988723 10.133124 3.502421 38 H 3.794133 1.917407 4.051975 9.748884 1.934172 39 H 5.280009 3.544847 4.959301 11.540102 2.710778 40 H 7.586880 6.078518 5.815605 15.075754 4.730490 41 H 7.581908 5.305512 5.861620 14.001727 4.714329 42 H 6.413357 3.228129 2.153287 12.907920 4.017072 43 H 3.359356 7.332390 8.683956 7.746090 5.836163 44 H 7.100675 2.103225 2.150503 11.919427 4.961068 45 H 4.111276 8.209243 9.820626 5.633536 7.105770 46 H 2.449960 5.903346 8.063300 5.652172 4.887388 47 H 5.847372 9.634430 11.394801 3.494536 8.903753 48 H 4.845005 7.779975 9.937752 3.494976 7.277170 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814219 4.491229 17 C 3.575019 3.638150 1.397087 3.635115 4.922968 18 C 3.676288 4.458244 5.915311 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804531 2.442796 4.687758 6.176056 21 C 4.910129 2.533954 3.634693 6.129176 5.439543 22 C 3.914202 4.586044 6.197382 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178112 6.532587 24 C 4.943059 5.585592 7.055357 5.333660 3.585249 25 C 5.644481 3.479058 4.239464 6.575314 6.147463 26 C 6.174473 6.688200 8.337506 6.627280 4.732190 27 C 5.224456 5.883617 7.089639 5.357420 4.124227 28 C 7.366640 7.826888 9.445993 7.699112 5.980001 29 C 6.587399 7.148855 8.359964 6.632365 5.509919 30 C 7.549444 8.033903 9.461549 7.706450 6.310486 31 C 8.923874 9.358678 10.762280 9.011554 7.720851 32 H 1.094130 2.814615 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828833 4.236811 3.134421 35 H 2.167635 4.191545 3.542459 1.090975 2.748544 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410622 2.732650 3.787769 3.751621 39 H 3.767404 3.870587 2.131180 3.654900 4.951984 40 H 5.147713 5.092924 3.427759 5.606961 6.468853 41 H 5.634106 5.711051 3.427801 5.397400 7.034233 42 H 5.103429 2.873429 3.944142 6.408325 5.626691 43 H 4.947907 5.465526 7.199475 5.797008 3.498508 44 H 6.490804 4.462114 5.036969 7.289723 6.982592 45 H 6.362565 6.831444 8.593224 6.950186 4.863820 46 H 4.571834 5.323632 6.260978 4.575007 3.717460 47 H 8.306026 8.709660 10.421903 8.682947 6.876285 48 H 7.049860 7.605376 8.620293 6.947984 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648444 6.826398 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161138 2.425675 0.000000 21 C 3.782928 4.308980 6.828997 4.544737 4.997697 22 C 6.662972 7.301155 1.373800 8.015936 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810362 1.470278 9.276806 9.178478 25 C 4.912884 4.341652 7.251673 5.585755 5.076138 26 C 9.126873 9.157731 2.511187 10.493896 10.524523 27 C 8.144122 7.609801 2.482893 9.442484 8.977621 28 C 10.326913 10.156530 3.780587 11.685782 11.535621 29 C 9.465722 8.779349 3.762906 10.747302 10.136997 30 C 10.484857 9.992764 4.273870 11.806913 11.365618 31 C 11.831728 11.212119 5.702387 13.139244 12.575103 32 H 2.737904 3.859551 4.307549 3.970052 4.827135 33 H 4.140081 4.492504 3.633527 5.471903 5.749080 34 H 2.893321 4.121860 4.800253 4.169341 5.116344 35 H 4.550017 3.846052 4.098693 5.568026 4.993847 36 H 3.346527 3.010270 5.347812 4.128533 3.849186 37 H 4.527167 4.637219 4.296693 5.489199 5.580190 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657857 1.083444 3.411923 41 H 3.843509 2.165794 8.929913 3.401703 1.084157 42 H 3.716387 4.803304 7.103985 4.406792 5.371736 43 H 7.581785 8.340964 2.220628 8.923818 9.593777 44 H 5.799101 4.891735 7.954060 6.368647 5.532802 45 H 9.238815 9.539185 2.745819 10.610362 10.881964 46 H 7.395884 6.665379 2.671192 8.646762 8.018303 47 H 11.250418 11.179503 4.655670 12.619097 12.558318 48 H 9.814884 8.872297 4.630204 11.040466 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078408 8.855044 0.000000 24 C 7.826032 2.538496 9.812602 0.000000 25 C 2.091106 7.662512 5.632854 7.949330 0.000000 26 C 8.828457 3.025231 11.105842 1.403814 9.022559 27 C 8.041613 3.778206 9.785983 1.403238 7.817407 28 C 9.876162 4.409236 12.213819 2.425990 9.857316 29 C 9.176687 4.960038 11.021591 2.426899 8.762366 30 C 10.039363 5.218966 12.181361 2.803782 9.743175 31 C 11.268972 6.623843 13.453290 4.232318 10.823951 32 H 4.950246 4.211137 4.844963 5.688421 6.038123 33 H 3.197900 3.824628 6.131946 4.666691 3.871360 34 H 2.646680 4.615637 5.107842 6.067961 4.137770 35 H 6.411160 4.871916 5.726654 4.901797 6.528288 36 H 6.153641 5.781690 4.315388 6.398602 6.582583 37 H 7.009774 4.634394 5.932514 5.354960 7.593358 38 H 3.677002 5.670886 5.123914 5.636894 3.138652 39 H 4.687379 7.285903 3.372849 7.435448 4.275811 40 H 5.059314 8.515707 2.162760 9.990768 6.337128 41 H 5.779078 9.440016 2.145572 9.850983 5.538657 42 H 1.081144 6.945260 5.176464 8.215639 3.150730 43 H 7.614842 1.080596 9.826474 2.948716 8.471000 44 H 3.136871 8.480015 6.223237 8.510776 1.081498 45 H 8.942400 2.727344 11.341562 2.165877 9.362331 46 H 7.479919 4.044897 8.891454 2.147419 7.156007 47 H 10.703517 5.067723 13.198260 3.408812 10.743233 48 H 9.535051 5.902241 11.182554 3.410022 8.901869 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141466 8.078545 7.521070 8.394645 33 H 5.707922 5.028338 6.822376 6.262841 7.067357 34 H 7.066025 6.564314 8.294486 7.870207 8.655798 35 H 6.256883 4.668144 7.194345 5.858255 7.028486 36 H 7.707896 6.349595 8.765004 7.592249 8.719498 37 H 6.543148 5.512437 7.634129 6.767538 7.736750 38 H 6.934138 5.335478 7.797975 6.410985 7.574416 39 H 8.812259 7.056621 9.703350 8.133864 9.406224 40 H 11.149399 10.264004 12.389982 11.596260 12.600463 41 H 11.223368 9.518521 12.161470 10.600351 11.882885 42 H 9.150967 8.588430 10.278362 9.779162 10.570141 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581298 8.231412 10.303998 9.056131 10.066744 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387518 3.251303 0.000000 34 H 10.019305 2.606008 1.778809 0.000000 35 H 8.269333 3.059451 4.267545 4.749930 0.000000 36 H 9.998146 2.496626 4.717016 4.526609 1.776005 37 H 9.044157 2.473665 4.855106 4.877537 1.774104 38 H 8.744753 4.034321 2.601600 3.461029 3.493570 39 H 10.556957 4.320253 4.530259 4.581015 3.546726 40 H 13.959461 4.494257 6.149640 4.650775 6.436848 41 H 13.029525 5.807209 6.601971 6.115737 5.556067 42 H 11.845511 4.914971 3.579818 2.546501 6.846848 43 H 6.634571 5.142898 4.666859 5.398419 5.927474 44 H 11.051118 6.969049 4.766479 5.190001 7.122778 45 H 4.580784 6.844819 5.863157 7.048882 6.739105 46 H 4.596370 5.574224 4.595027 6.094926 3.779700 47 H 2.676302 8.956376 7.684104 9.112692 8.223824 48 H 2.676193 8.049179 6.786289 8.418498 6.057707 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822595 0.000000 39 H 3.173005 4.713257 2.411310 0.000000 40 H 4.929328 6.131448 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420070 7.187047 4.508345 5.357638 4.703164 43 H 6.815523 5.592640 6.667325 8.347178 9.355427 44 H 7.266690 8.339097 3.662642 4.659944 7.155293 45 H 8.033940 6.786131 7.429885 9.305708 11.177208 46 H 5.498492 4.863200 4.476343 6.057104 9.519914 47 H 9.759717 8.564820 8.809393 10.753042 13.285389 48 H 7.824538 7.156742 6.530069 8.121796 11.946778 41 42 43 44 45 41 H 0.000000 42 H 6.242896 0.000000 43 H 10.485543 7.610402 0.000000 44 H 5.806055 4.167960 9.290772 0.000000 45 H 11.653423 9.142873 2.248908 10.002684 0.000000 46 H 8.511178 8.086852 4.799165 7.546965 4.298550 47 H 13.206594 11.058734 4.699853 11.195319 2.451375 48 H 10.553494 10.223835 6.348142 9.081342 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1794121252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3327 2992. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000519 -0.000003117 -0.000002150 2 9 0.000000321 -0.000002300 -0.000000772 3 9 -0.000000133 0.000001465 -0.000000230 4 8 -0.000000197 0.000001520 0.000000590 5 7 0.000000211 -0.000000933 0.000002684 6 7 0.000000188 -0.000000165 -0.000001445 7 7 -0.000000310 0.000000276 0.000003937 8 7 -0.000000158 -0.000000828 0.000005234 9 7 -0.000000284 0.000002398 0.000000021 10 6 -0.000000005 0.000000086 0.000000136 11 6 0.000000022 -0.000000303 -0.000001773 12 6 0.000000039 -0.000001234 0.000001338 13 6 -0.000000016 0.000000438 -0.000000080 14 6 -0.000000033 0.000001075 -0.000002861 15 6 0.000000091 -0.000001181 -0.000001543 16 6 0.000000069 -0.000000794 -0.000000374 17 6 -0.000000253 0.000001997 0.000000308 18 6 0.000000202 -0.000001247 -0.000001225 19 6 0.000000045 -0.000000441 -0.000000559 20 6 -0.000000319 0.000002357 0.000000290 21 6 0.000000182 -0.000002038 0.000003831 22 6 0.000000413 -0.000002849 -0.000001916 23 6 -0.000000108 0.000001152 -0.000000213 24 6 0.000000127 -0.000000487 -0.000001057 25 6 -0.000000074 0.000000047 0.000005099 26 6 0.000000197 -0.000001375 -0.000001305 27 6 -0.000000143 0.000001199 -0.000000751 28 6 0.000000052 -0.000000672 -0.000000943 29 6 -0.000000178 0.000001957 -0.000000451 30 6 -0.000000057 0.000001022 -0.000000499 31 6 -0.000000190 0.000001782 -0.000000250 32 1 0.000000205 -0.000001351 -0.000002116 33 1 0.000000107 -0.000001526 0.000001424 34 1 0.000000263 -0.000002528 0.000000901 35 1 -0.000000149 0.000002095 -0.000002448 36 1 -0.000000101 0.000001595 -0.000002921 37 1 0.000000058 0.000000723 -0.000004099 38 1 -0.000000230 0.000001538 0.000001786 39 1 -0.000000361 0.000002950 0.000000646 40 1 0.000000198 -0.000001415 -0.000000854 41 1 -0.000000427 0.000003602 0.000000527 42 1 0.000000178 -0.000003036 0.000003533 43 1 0.000000456 -0.000003828 -0.000002072 44 1 -0.000000364 0.000001244 0.000006058 45 1 0.000000369 -0.000002676 -0.000001580 46 1 -0.000000233 0.000001919 -0.000000657 47 1 0.000000181 -0.000001376 -0.000001061 48 1 -0.000000369 0.000003262 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 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= 4.55D-11 DEPred=-4.03D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.95236639D-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= 5.24893240D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005530 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14403 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 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1.10625 0.00000 0.00000 0.00001 0.00001 1.10625 D12 -3.11927 0.00000 0.00000 0.00001 0.00001 -3.11926 D13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 D14 -2.06779 -0.00000 0.00000 0.00001 0.00001 -2.06779 D15 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01012 D16 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D17 -3.13845 0.00000 0.00000 0.00000 0.00000 -3.13845 D18 -3.11554 -0.00000 0.00000 -0.00000 -0.00000 -3.11554 D19 0.03288 0.00000 0.00000 -0.00000 -0.00000 0.03288 D20 -0.00841 -0.00000 0.00000 0.00000 0.00000 -0.00841 D21 -3.12062 -0.00000 0.00000 0.00000 0.00000 -3.12062 D22 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D23 -3.13730 0.00000 0.00000 0.00001 0.00001 -3.13729 D24 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D25 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D26 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D27 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 0.00001 0.00001 -0.92506 D31 1.24619 0.00000 0.00000 0.00001 0.00001 1.24620 D32 -2.98929 0.00000 0.00000 0.00001 0.00001 -2.98928 D33 -2.99515 0.00000 0.00000 0.00001 0.00001 -2.99515 D34 -0.82389 0.00000 0.00000 0.00001 0.00001 -0.82388 D35 1.22381 0.00000 0.00000 0.00001 0.00001 1.22382 D36 1.17114 0.00000 0.00000 0.00001 0.00001 1.17115 D37 -2.94078 0.00000 0.00000 0.00001 0.00001 -2.94077 D38 -0.89308 0.00000 0.00000 0.00001 0.00001 -0.89307 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05317 0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 -0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04685 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 -0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 -0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 -0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06203 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92645 0.00000 0.00000 0.00003 0.00003 1.92648 D64 -1.24650 0.00000 0.00000 0.00003 0.00003 -1.24647 D65 -2.17326 0.00000 0.00000 0.00003 0.00003 -2.17323 D66 0.93698 0.00000 0.00000 0.00003 0.00003 0.93701 D67 -0.11122 0.00000 0.00000 0.00003 0.00003 -0.11119 D68 2.99901 0.00000 0.00000 0.00003 0.00003 2.99904 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 0.00001 0.00001 3.13830 D87 -3.14030 -0.00000 0.00000 -0.00001 -0.00001 -3.14031 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00195 D89 -3.12378 -0.00000 0.00000 0.00005 0.00005 -3.12373 D90 0.01809 0.00000 0.00000 0.00005 0.00005 0.01814 D91 0.01641 0.00000 0.00000 0.00005 0.00005 0.01647 D92 -3.12490 0.00000 0.00000 0.00005 0.00005 -3.12485 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14123 D102 0.00153 0.00000 0.00000 0.00001 0.00001 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 0.00001 0.00001 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14124 D111 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 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=-9.861459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712751 2.562058 2 9 0 -3.569342 -1.145689 1.730552 3 9 0 -7.009925 -1.112713 -1.440146 4 8 0 -0.873814 0.292662 -1.257345 5 7 0 -2.132534 2.040589 0.732997 6 7 0 1.550747 -1.017050 0.228930 7 7 0 -1.825346 2.743999 -0.379342 8 7 0 -3.487051 3.761036 0.754681 9 7 0 8.663301 0.924616 -1.671475 10 6 0 -1.561678 -0.208916 -0.138301 11 6 0 -0.886409 -1.561317 0.255643 12 6 0 -1.439506 0.801500 1.027096 13 6 0 -3.038333 -0.457161 -0.476490 14 6 0 -0.805055 -2.512160 -0.941735 15 6 0 0.478813 -1.382266 0.865505 16 6 0 -3.969024 -0.908895 0.460824 17 6 0 -3.519365 -0.240522 -1.770139 18 6 0 2.652603 -0.967590 1.054382 19 6 0 -5.304030 -1.136663 0.169154 20 6 0 -4.850824 -0.454937 -2.114210 21 6 0 -3.124096 2.658692 1.393043 22 6 0 2.404560 -1.314530 2.360304 23 6 0 -5.722126 -0.899992 -1.132102 24 6 0 3.949578 -0.565403 0.490627 25 6 0 -2.667947 3.763300 -0.322909 26 6 0 5.112988 -0.515878 1.274666 27 6 0 4.036554 -0.219672 -0.866570 28 6 0 6.325378 -0.133947 0.724825 29 6 0 5.243983 0.163858 -1.428366 30 6 0 6.398397 0.209092 -0.633933 31 6 0 7.646679 0.603445 -1.205768 32 1 0 -1.526333 -2.011771 1.020305 33 1 0 -0.381727 1.026951 1.184746 34 1 0 -1.860906 0.400224 1.948555 35 1 0 -0.152382 -2.098535 -1.711904 36 1 0 -1.796681 -2.676646 -1.370929 37 1 0 -0.403221 -3.478161 -0.625093 38 1 0 -1.073596 1.247745 -1.313434 39 1 0 -2.815784 0.099148 -2.521709 40 1 0 -5.988856 -1.485934 0.932616 41 1 0 -5.210561 -0.283252 -3.122431 42 1 0 -3.537339 2.281118 2.317998 43 1 0 3.087669 -1.359761 3.196368 44 1 0 -2.682452 4.530193 -1.085341 45 1 0 5.078473 -0.778353 2.326729 46 1 0 3.139377 -0.256183 -1.473900 47 1 0 7.217716 -0.099789 1.340611 48 1 0 5.299162 0.429085 -2.478863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610028 4.273436 6.297647 0.000000 5 N 5.074721 3.634818 6.201195 2.932761 0.000000 6 N 2.562362 5.337296 8.722389 3.130951 4.813502 7 N 5.929290 4.756348 6.548236 2.772247 1.351461 8 N 7.155234 5.003503 6.401667 4.786112 2.189777 9 N 9.352503 12.864583 15.806778 9.566997 11.116516 10 C 3.860822 2.898425 5.674068 1.406058 2.478973 11 C 2.833095 3.089698 6.369804 2.393017 3.841148 12 C 3.671468 2.970286 6.386006 2.407820 1.449870 13 C 5.017459 2.372146 4.139073 2.420148 2.919262 14 C 3.916583 4.080397 6.380226 2.823361 5.029359 15 C 1.749877 4.146303 7.840274 3.023488 4.307277 16 C 5.229547 1.352045 3.591979 3.738472 3.485144 17 C 6.259297 3.616166 3.612980 2.747032 3.659570 18 C 2.537943 6.261112 9.980390 4.400902 5.661269 19 C 6.536952 2.333921 2.345315 4.868746 4.524515 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958119 3.845188 6.111475 4.205523 1.341979 22 C 1.711924 6.009376 10.154639 5.139863 5.872834 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642532 11.141730 5.201614 6.621331 25 C 7.071442 5.396980 6.623934 4.017140 2.090296 26 C 4.702050 8.717072 12.437502 6.550314 7.702371 27 C 4.977344 8.090253 11.097352 4.952464 6.762029 28 C 6.077177 9.997028 13.545309 7.479262 8.732980 29 C 6.294781 9.453484 12.320229 6.121542 7.912434 30 C 6.766916 10.333539 13.497417 7.299362 8.831742 31 C 8.191442 11.725210 14.758597 8.526315 10.072596 32 H 2.767058 2.329899 6.077162 3.305130 4.107511 33 H 3.269249 3.896044 7.443201 2.597141 2.072888 34 H 3.415791 2.314330 6.347021 3.356147 2.059651 35 H 4.385573 4.943079 6.933368 2.538683 5.199124 36 H 4.784619 3.886558 5.443215 3.111491 5.176061 37 H 3.822149 4.584081 7.064573 3.852312 5.940667 38 H 5.207330 4.606856 6.389665 0.977365 2.436766 39 H 6.469605 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570315 2.609957 5.841488 5.229477 41 H 8.361066 5.195079 2.599193 4.755796 5.453331 42 H 5.865819 3.476942 6.140081 4.881741 2.131563 43 H 2.446003 6.819841 11.113942 6.185420 6.699336 44 H 8.004525 6.397771 7.120064 4.610578 3.131596 45 H 4.432608 8.676120 12.666117 7.030105 7.904748 46 H 4.910271 7.487766 10.185437 4.056332 6.159432 47 H 6.775013 10.844656 14.532185 8.507423 9.611326 48 H 7.118725 9.942305 12.448683 6.294152 8.254883 6 7 8 9 10 6 N 0.000000 7 N 5.090530 0.000000 8 N 6.963184 2.254247 0.000000 9 N 7.613805 10.723408 12.710726 0.000000 10 C 3.236531 2.974446 4.501665 10.401236 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589681 2.429041 3.609086 10.457731 1.547261 13 C 4.676618 3.424646 4.417048 11.843375 1.535092 14 C 3.025824 5.383724 7.030214 10.099193 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525698 4.317970 4.703924 12.941564 2.577641 17 C 5.505026 3.702888 4.731619 12.238653 2.548810 18 C 1.377645 5.990283 7.755325 6.865801 4.445025 19 C 6.856081 5.240384 5.256586 14.238087 3.867873 20 C 6.840058 4.732491 5.278715 13.591569 3.844895 21 C 6.059736 2.198949 1.324540 12.302073 3.606846 22 C 2.315221 6.470659 7.940433 7.774371 4.816270 23 C 7.400054 5.387969 5.502789 14.510707 4.332961 24 C 2.454967 6.712580 8.607627 5.395741 5.558469 25 C 6.399505 1.323683 1.353564 11.758994 4.127519 26 C 3.746238 7.842386 9.618890 4.833166 6.829485 27 C 2.831107 6.586548 8.664820 4.833638 5.645413 28 C 4.880869 8.714130 10.557250 3.511224 7.934498 29 C 4.216772 7.598223 9.692076 3.511352 6.936876 30 C 5.074216 8.609328 10.595595 2.591960 7.986438 31 C 6.468752 9.745985 11.737703 1.163423 9.305550 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970856 2.734714 4.159713 9.485831 2.161043 34 H 4.074943 3.303581 3.919788 11.141747 2.194438 35 H 2.799481 5.293833 7.179041 9.319729 2.834255 36 H 4.064367 5.510667 6.987081 11.066645 2.768445 37 H 3.256441 6.387339 7.988726 10.133172 3.502421 38 H 3.794122 1.917403 4.051974 9.748834 1.934172 39 H 5.280010 3.544847 4.959309 11.540090 2.710778 40 H 7.586873 6.078517 5.815615 15.075733 4.730490 41 H 7.581910 5.305513 5.861634 14.001723 4.714329 42 H 6.413325 3.228129 2.153288 12.907811 4.017077 43 H 3.359356 7.332412 8.683970 7.746092 5.836171 44 H 7.100647 2.103225 2.150503 11.919306 4.961066 45 H 4.111276 8.209294 9.820671 5.633536 7.105789 46 H 2.449958 5.903188 8.063136 5.652173 4.887328 47 H 5.847371 9.634435 11.394793 3.494536 8.903755 48 H 4.845003 7.779809 9.937567 3.494976 7.277115 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527045 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814227 4.491225 17 C 3.575017 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458226 5.915308 4.280839 2.221035 19 C 4.438827 4.407617 2.451930 4.833927 5.829794 20 C 4.749407 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439540 22 C 3.914202 4.586051 6.197384 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532585 24 C 4.943059 5.585557 7.055348 5.333672 3.585249 25 C 5.644479 3.479058 4.239465 6.575311 6.147462 26 C 6.174472 6.688194 8.337508 6.627278 4.732190 27 C 5.224455 5.883535 7.089611 5.357455 4.124225 28 C 7.366640 7.826866 9.445989 7.699116 5.980001 29 C 6.587398 7.148769 8.359934 6.632400 5.509917 30 C 7.549443 8.033846 9.461531 7.706470 6.310485 31 C 8.923872 9.358614 10.762259 9.011577 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751628 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147712 5.092923 3.427759 5.606971 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626686 43 H 4.947907 5.465538 7.199478 5.797001 3.498508 44 H 6.490801 4.462114 5.036969 7.289718 6.982591 45 H 6.362566 6.831473 8.593238 6.950169 4.863821 46 H 4.571831 5.323517 6.260936 4.575060 3.717456 47 H 8.306025 8.709656 10.421906 8.682943 6.876285 48 H 7.049858 7.605266 8.620252 6.948031 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007510 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782937 4.308990 6.828972 4.544747 4.997709 22 C 6.662967 7.301160 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926104 7.810360 1.470278 9.276796 9.178478 25 C 4.912886 4.341656 7.251656 5.585758 5.076143 26 C 9.126869 9.157739 2.511187 10.493893 10.524531 27 C 8.144094 7.609782 2.482893 9.442463 8.977608 28 C 10.326904 10.156533 3.780587 11.685775 11.535625 29 C 9.465692 8.779328 3.762906 10.747279 10.136982 30 C 10.484837 9.992754 4.273870 11.806897 11.365612 31 C 11.831705 11.212107 5.702387 13.139226 12.575095 32 H 2.737898 3.859543 4.307550 3.970046 4.827127 33 H 4.140080 4.492506 3.633504 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169339 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346540 3.010267 5.347816 4.128547 3.849187 37 H 4.527172 4.637218 4.296703 5.489205 5.580190 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657847 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803317 7.103957 4.406807 5.371751 43 H 7.581780 8.340970 2.220627 8.923811 9.593780 44 H 5.799102 4.891737 7.954046 6.368649 5.532805 45 H 9.238822 9.539204 2.745819 10.610367 10.881979 46 H 7.395847 6.665347 2.671190 8.646733 8.018280 47 H 11.250414 11.179512 4.655670 12.619094 12.558327 48 H 9.814846 8.872265 4.630204 11.040436 10.194934 21 22 23 24 25 21 C 0.000000 22 C 6.876636 0.000000 23 C 5.078420 8.855042 0.000000 24 C 7.825982 2.538496 9.812597 0.000000 25 C 2.091106 7.662527 5.632859 7.949286 0.000000 26 C 8.828446 3.025233 11.105844 1.403814 9.022559 27 C 8.041501 3.778205 9.785968 1.403238 7.817287 28 C 9.876128 4.409238 12.213818 2.425990 9.857290 29 C 9.176562 4.960038 11.021574 2.426899 8.762229 30 C 10.039275 5.218967 12.181352 2.803782 9.743087 31 C 11.268871 6.623844 13.453278 4.232318 10.823846 32 H 4.950252 4.211136 4.844954 5.688422 6.038125 33 H 3.197898 3.824639 6.131946 4.666647 3.871361 34 H 2.646680 4.615639 5.107840 6.067925 4.137771 35 H 6.411161 4.871909 5.726668 4.901807 6.528284 36 H 6.153649 5.781686 4.315397 6.398612 6.582579 37 H 7.009778 4.634385 5.932517 5.354983 7.593356 38 H 3.677001 5.670906 5.123913 5.636880 3.138648 39 H 4.687388 7.285913 3.372849 7.435450 4.275814 40 H 5.059324 8.515697 2.162760 9.990755 6.337131 41 H 5.779090 9.440020 2.145572 9.850987 5.538663 42 H 1.081144 6.945260 5.176480 8.215588 3.150730 43 H 7.614852 1.080596 9.826471 2.948716 8.471021 44 H 3.136871 8.480033 6.223240 8.510734 1.081498 45 H 8.942437 2.727348 11.341572 2.165877 9.362383 46 H 7.479769 4.044895 8.891431 2.147419 7.155839 47 H 10.703506 5.067726 13.198263 3.408811 10.743235 48 H 9.534887 5.902241 11.182531 3.410022 8.901683 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707915 5.028237 6.822350 6.262739 7.067289 34 H 7.066015 6.564239 8.294462 7.870128 8.655742 35 H 6.256879 4.668180 7.194347 5.858291 7.028505 36 H 7.707894 6.349624 8.765007 7.592280 8.719516 37 H 6.543146 5.512500 7.634139 6.767603 7.736790 38 H 6.934151 5.335413 7.797973 6.410914 7.574379 39 H 8.812272 7.056604 9.703358 8.133844 9.406217 40 H 11.149392 10.263982 12.389971 11.596237 12.600446 41 H 11.223379 9.518512 12.161478 10.600341 11.882884 42 H 9.150949 8.588322 10.278322 9.779041 10.570054 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581302 8.231289 10.303975 9.055988 10.066654 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387444 3.251307 0.000000 34 H 10.019243 2.606014 1.778809 0.000000 35 H 8.269354 3.059450 4.267535 4.749928 0.000000 36 H 9.998166 2.496627 4.717012 4.526614 1.776006 37 H 9.044201 2.473664 4.855102 4.877538 1.774104 38 H 8.744708 4.034321 2.601603 3.461029 3.493566 39 H 10.556948 4.320245 4.530261 4.581015 3.546731 40 H 13.959441 4.494252 6.149639 4.650773 6.436862 41 H 13.029522 5.807200 6.601973 6.115737 5.556078 42 H 11.845411 4.914981 3.579815 2.546502 6.846853 43 H 6.634573 5.142897 4.666876 5.398424 5.927466 44 H 11.051009 6.969049 4.766481 5.190001 7.122772 45 H 4.580784 6.844818 5.863193 7.048904 6.739087 46 H 4.596371 5.574226 4.594889 6.094826 3.779760 47 H 2.676302 8.956376 7.684098 9.112683 8.223818 48 H 2.676193 8.049182 6.786160 8.418399 6.057757 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822592 0.000000 39 H 3.172994 4.713252 2.411311 0.000000 40 H 4.929345 6.131455 6.056196 4.951083 0.000000 41 H 4.522241 6.289249 4.767693 2.498410 4.300650 42 H 6.420085 7.187055 4.508346 5.357648 4.703179 43 H 6.815517 5.592628 6.667348 8.347190 9.355415 44 H 7.266683 8.339092 3.662637 4.659946 7.155295 45 H 8.033924 6.786102 7.429927 9.305732 11.177208 46 H 5.498537 4.863293 4.476236 6.057070 9.519886 47 H 9.759713 8.564816 8.809407 10.753056 13.285383 48 H 7.824581 7.156829 6.529967 8.121763 11.946749 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485548 7.610405 0.000000 44 H 5.806060 4.167960 9.290796 0.000000 45 H 11.653441 9.142901 2.248913 10.002742 0.000000 46 H 8.511160 8.086712 4.799163 7.546792 4.298550 47 H 13.206607 11.058716 4.699857 11.195325 2.451375 48 H 10.553477 10.223680 6.348142 9.081143 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741617 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804814414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2409 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3565. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003181 -0.000002044 2 9 0.000000266 -0.000002308 -0.000000746 3 9 -0.000000187 0.000001460 -0.000000265 4 8 -0.000000213 0.000001449 0.000000604 5 7 -0.000000193 -0.000000953 0.000003063 6 7 0.000000031 -0.000000307 -0.000001390 7 7 -0.000000130 0.000000407 0.000003740 8 7 -0.000000095 -0.000001258 0.000005359 9 7 -0.000000271 0.000002387 0.000000012 10 6 -0.000000025 0.000000111 0.000000081 11 6 0.000000138 -0.000000451 -0.000001640 12 6 0.000000149 -0.000001391 0.000001297 13 6 -0.000000085 0.000000409 0.000000021 14 6 -0.000000026 0.000001112 -0.000002874 15 6 0.000000174 -0.000000980 -0.000001692 16 6 0.000000130 -0.000000703 -0.000000567 17 6 -0.000000226 0.000002021 0.000000364 18 6 0.000000200 -0.000001187 -0.000001533 19 6 0.000000073 -0.000000464 -0.000000496 20 6 -0.000000242 0.000002397 0.000000216 21 6 0.000000135 -0.000001918 0.000003892 22 6 0.000000329 -0.000002834 -0.000001785 23 6 -0.000000143 0.000001101 -0.000000111 24 6 0.000000071 -0.000000438 -0.000001231 25 6 -0.000000109 0.000000365 0.000004987 26 6 0.000000233 -0.000001383 -0.000001196 27 6 -0.000000094 0.000001202 -0.000000718 28 6 0.000000148 -0.000000628 -0.000000942 29 6 -0.000000247 0.000001928 -0.000000447 30 6 -0.000000129 0.000001017 -0.000000551 31 6 -0.000000215 0.000001760 -0.000000233 32 1 0.000000276 -0.000001345 -0.000002156 33 1 0.000000134 -0.000001493 0.000001450 34 1 0.000000279 -0.000002467 0.000000827 35 1 -0.000000169 0.000002056 -0.000002442 36 1 -0.000000064 0.000001584 -0.000002915 37 1 0.000000050 0.000000728 -0.000004115 38 1 -0.000000240 0.000001554 0.000001815 39 1 -0.000000375 0.000002976 0.000000641 40 1 0.000000195 -0.000001425 -0.000000854 41 1 -0.000000449 0.000003606 0.000000495 42 1 0.000000277 -0.000002993 0.000003343 43 1 0.000000538 -0.000003834 -0.000001970 44 1 -0.000000348 0.000001211 0.000006071 45 1 0.000000361 -0.000002665 -0.000001577 46 1 -0.000000172 0.000001907 -0.000000658 47 1 0.000000203 -0.000001366 -0.000001024 48 1 -0.000000376 0.000003223 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 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= -5.00D-12 DEPred=-9.86D-12 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.95400827D-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: 0.22984 0.77016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003434 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 -0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 -0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 -0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 -0.00000 0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 -0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 -0.00000 0.00000 0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.164051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712735 2.562054 2 9 0 -3.569343 -1.145705 1.730544 3 9 0 -7.009922 -1.112715 -1.440160 4 8 0 -0.873816 0.292680 -1.257338 5 7 0 -2.132547 2.040587 0.733016 6 7 0 1.550750 -1.017047 0.228923 7 7 0 -1.825360 2.744007 -0.379316 8 7 0 -3.487072 3.761026 0.754711 9 7 0 8.663317 0.924573 -1.671483 10 6 0 -1.561680 -0.208909 -0.138299 11 6 0 -0.886406 -1.561310 0.255636 12 6 0 -1.439513 0.801499 1.027106 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805050 -2.512146 -0.941748 15 6 0 0.478815 -1.382259 0.865500 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240509 -1.770140 18 6 0 2.652605 -0.967582 1.054377 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850822 -0.454925 -2.114215 21 6 0 -3.124113 2.658679 1.393065 22 6 0 2.404560 -1.314514 2.360301 23 6 0 -5.722124 -0.899992 -1.132112 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667966 3.763304 -0.322877 26 6 0 5.112980 -0.515823 1.274676 27 6 0 4.036573 -0.219733 -0.866590 28 6 0 6.325373 -0.133903 0.724834 29 6 0 5.244005 0.163785 -1.428387 30 6 0 6.398408 0.209071 -0.633939 31 6 0 7.646693 0.603412 -1.205776 32 1 0 -1.526329 -2.011771 1.020296 33 1 0 -0.381736 1.026954 1.184760 34 1 0 -1.860913 0.400214 1.948562 35 1 0 -0.152379 -2.098514 -1.711915 36 1 0 -1.796676 -2.676632 -1.370942 37 1 0 -0.403212 -3.478147 -0.625112 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815783 0.099169 -2.521706 40 1 0 -5.988855 -1.485951 0.932601 41 1 0 -5.210557 -0.283234 -3.122435 42 1 0 -3.537356 2.281095 2.318016 43 1 0 3.087668 -1.359745 3.196365 44 1 0 -2.682473 4.530203 -1.085303 45 1 0 5.078452 -0.778244 2.326752 46 1 0 3.139406 -0.256284 -1.473931 47 1 0 7.217702 -0.099703 1.340631 48 1 0 5.299196 0.428962 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337300 8.722391 3.130955 4.813514 7 N 5.929275 4.756348 6.548235 2.772249 1.351461 8 N 7.155218 5.003501 6.401662 4.786113 2.189777 9 N 9.352503 12.864596 15.806786 9.567012 11.116555 10 C 3.860815 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029359 15 C 1.749877 4.146305 7.840274 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139857 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642538 11.141732 5.201618 6.621346 25 C 7.071427 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717069 12.437498 6.550305 7.702356 27 C 4.977345 8.090271 11.097362 4.952491 6.762087 28 C 6.077177 9.997030 13.545308 7.479257 8.732977 29 C 6.294781 9.453503 12.320240 6.121569 7.912495 30 C 6.766916 10.333550 13.497423 7.299374 8.831773 31 C 8.191442 11.725223 14.758604 8.526329 10.072632 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933365 2.538684 5.199125 36 H 4.784624 3.886554 5.443213 3.111493 5.176061 37 H 3.822160 4.584080 7.064573 3.852313 5.940668 38 H 5.207319 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570315 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865804 3.476939 6.140077 4.881741 2.131563 43 H 2.446002 6.819842 11.113943 6.185413 6.699328 44 H 8.004510 6.397770 7.120061 4.610579 3.131596 45 H 4.432606 8.676109 12.666108 7.030083 7.904702 46 H 4.910273 7.487793 10.185454 4.056380 6.159522 47 H 6.775012 10.844653 14.532180 8.507412 9.611305 48 H 7.118726 9.942331 12.448700 6.294192 8.254969 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723451 12.710777 0.000000 10 C 3.236536 2.974446 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457759 1.547261 13 C 4.676621 3.424646 4.417046 11.843387 1.535092 14 C 3.025820 5.383726 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703922 12.941576 2.577641 17 C 5.505027 3.702887 4.731616 12.238663 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445026 19 C 6.856084 5.240383 5.256583 14.238097 3.867873 20 C 6.840059 4.732490 5.278711 13.591578 3.844895 21 C 6.059747 2.198949 1.324540 12.302118 3.606845 22 C 2.315221 6.470651 7.940426 7.774371 4.816266 23 C 7.400055 5.387968 5.502785 14.510716 4.332961 24 C 2.454967 6.712595 8.607645 5.395741 5.558475 25 C 6.399516 1.323683 1.353564 11.759044 4.127519 26 C 3.746239 7.842369 9.618872 4.833166 6.829479 27 C 2.831108 6.586612 8.664889 4.833638 5.645437 28 C 4.880870 8.714124 10.557246 3.511224 7.934496 29 C 4.216773 7.598291 9.692150 3.511352 6.936900 30 C 5.074217 8.609361 10.595634 2.591960 7.986449 31 C 6.468753 9.746024 11.737749 1.163423 9.305563 32 H 3.329289 4.966464 6.102478 10.940598 2.143339 33 H 2.970870 2.734714 4.159713 9.485863 2.161044 34 H 4.074952 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834255 36 H 4.064364 5.510669 6.987080 11.066637 2.768445 37 H 3.256433 6.387341 7.988725 10.133153 3.502421 38 H 3.794128 1.917404 4.051975 9.748859 1.934172 39 H 5.280011 3.544847 4.959307 11.540100 2.710778 40 H 7.586876 6.078516 5.815611 15.075743 4.730490 41 H 7.581911 5.305511 5.861630 14.001731 4.714329 42 H 6.413336 3.228129 2.153288 12.907854 4.017076 43 H 3.359356 7.332403 8.683962 7.746091 5.836167 44 H 7.100659 2.103225 2.150503 11.919360 4.961066 45 H 4.111276 8.209244 9.820616 5.633536 7.105771 46 H 2.449959 5.903290 8.063240 5.652172 4.887368 47 H 5.847371 9.634411 11.394767 3.494536 8.903747 48 H 4.845004 7.779908 9.937674 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829795 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688183 8.337502 6.627285 4.732190 27 C 5.224456 5.883581 7.089630 5.357435 4.124226 28 C 7.366640 7.826864 9.445987 7.699120 5.980001 29 C 6.587399 7.148814 8.359953 6.632382 5.509919 30 C 7.549444 8.033869 9.461540 7.706463 6.310485 31 C 8.923874 9.358640 10.762270 9.011568 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626687 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831438 8.593223 6.950187 4.863821 46 H 4.571833 5.323588 6.260966 4.575025 3.717459 47 H 8.306026 8.709640 10.421899 8.682953 6.876285 48 H 7.049860 7.605329 8.620280 6.948003 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828979 4.544744 4.997706 22 C 6.662967 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178480 25 C 4.912885 4.341654 7.251661 5.585756 5.076141 26 C 9.126865 9.157732 2.511187 10.493890 10.524525 27 C 8.144111 7.609798 2.482893 9.442477 8.977620 28 C 10.326903 10.156530 3.780587 11.685775 11.535622 29 C 9.465709 8.779345 3.762906 10.747294 10.136996 30 C 10.484846 9.992761 4.273870 11.806905 11.365618 31 C 11.831716 11.212116 5.702388 13.139235 12.575103 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098697 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103964 4.406803 5.371747 43 H 7.581780 8.340968 2.220628 8.923812 9.593779 44 H 5.799100 4.891736 7.954051 6.368647 5.532803 45 H 9.238810 9.539189 2.745819 10.610357 10.881967 46 H 7.395873 6.665373 2.671191 8.646755 8.018301 47 H 11.250409 11.179504 4.655670 12.619090 12.558320 48 H 9.814871 8.872290 4.630204 11.040457 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.825999 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949303 0.000000 26 C 8.828430 3.025232 11.105840 1.403814 9.022540 27 C 8.041562 3.778205 9.785981 1.403238 7.817356 28 C 9.876125 4.409237 12.213817 2.425990 9.857285 29 C 9.176628 4.960038 11.021587 2.426899 8.762305 30 C 10.039310 5.218966 12.181358 2.803782 9.743124 31 C 11.268911 6.623843 13.453286 4.232318 10.823891 32 H 4.950250 4.211136 4.844957 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666662 3.871361 34 H 2.646680 4.615635 5.107841 6.067937 4.137771 35 H 6.411161 4.871913 5.726664 4.901804 6.528285 36 H 6.153647 5.781688 4.315395 6.398609 6.582580 37 H 7.009777 4.634390 5.932517 5.354976 7.593357 38 H 3.677002 5.670898 5.123913 5.636887 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275813 40 H 5.059321 8.515699 2.162760 9.990760 6.337129 41 H 5.779087 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945255 5.176477 8.215605 3.150730 43 H 7.614845 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223238 8.510751 1.081498 45 H 8.942387 2.727345 11.341561 2.165877 9.362328 46 H 7.479863 4.044896 8.891451 2.147419 7.155947 47 H 10.703483 5.067724 13.198258 3.408812 10.743208 48 H 9.534980 5.902241 11.182551 3.410022 8.901793 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707902 5.028292 6.822348 6.262792 7.067316 34 H 7.066005 6.564279 8.294460 7.870169 8.655763 35 H 6.256887 4.668159 7.194352 5.858271 7.028498 36 H 7.707901 6.349607 8.765011 7.592263 8.719510 37 H 6.543159 5.512464 7.634145 6.767568 7.736775 38 H 6.934137 5.335455 7.797967 6.410958 7.574397 39 H 8.812265 7.056620 9.703354 8.133862 9.406225 40 H 11.149390 10.263995 12.389972 11.596251 12.600454 41 H 11.223373 9.518524 12.161475 10.600354 11.882889 42 H 9.150936 8.588379 10.278320 9.779103 10.570087 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581282 8.231361 10.303969 9.056068 10.066693 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387474 3.251306 0.000000 34 H 10.019267 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267537 4.749929 0.000000 36 H 9.998159 2.496627 4.717013 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744730 4.034321 2.601602 3.461029 3.493567 39 H 10.556957 4.320247 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436859 41 H 13.029528 5.807203 6.601973 6.115737 5.556076 42 H 11.845450 4.914978 3.579816 2.546502 6.846853 43 H 6.634571 5.142897 4.666868 5.398419 5.927470 44 H 11.051057 6.969049 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863151 7.048871 6.739105 46 H 4.596371 5.574225 4.594973 6.094886 3.779721 47 H 2.676302 8.956377 7.684081 9.112670 8.223829 48 H 2.676193 8.049180 6.786232 8.418454 6.057727 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172997 4.713254 2.411310 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420081 7.187053 4.508346 5.357646 4.703175 43 H 6.815520 5.592634 6.667340 8.347186 9.355417 44 H 7.266685 8.339093 3.662639 4.659945 7.155293 45 H 8.033941 6.786134 7.429893 9.305716 11.177200 46 H 5.498508 4.863233 4.476309 6.057099 9.519906 47 H 9.759723 8.564832 8.809390 10.753047 13.285379 48 H 7.824556 7.156778 6.530032 8.121790 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806057 4.167960 9.290786 0.000000 45 H 11.653429 9.142855 2.248909 10.002684 0.000000 46 H 8.511179 8.086798 4.799164 7.546904 4.298550 47 H 13.206600 11.058696 4.699854 11.195296 2.451375 48 H 10.553496 10.223767 6.348142 9.081262 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799994304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000451 -0.000003160 -0.000002078 2 9 0.000000274 -0.000002300 -0.000000810 3 9 -0.000000172 0.000001459 -0.000000254 4 8 -0.000000210 0.000001484 0.000000606 5 7 0.000000099 -0.000001040 0.000002799 6 7 0.000000064 -0.000000246 -0.000001383 7 7 -0.000000268 0.000000384 0.000003860 8 7 -0.000000074 -0.000001015 0.000005140 9 7 -0.000000263 0.000002407 0.000000009 10 6 0.000000004 0.000000119 0.000000063 11 6 0.000000139 -0.000000416 -0.000001644 12 6 0.000000095 -0.000001316 0.000001305 13 6 -0.000000050 0.000000421 0.000000016 14 6 -0.000000035 0.000001096 -0.000002862 15 6 0.000000153 -0.000001038 -0.000001650 16 6 0.000000126 -0.000000749 -0.000000402 17 6 -0.000000267 0.000002015 0.000000296 18 6 0.000000212 -0.000001224 -0.000001440 19 6 0.000000065 -0.000000453 -0.000000517 20 6 -0.000000271 0.000002381 0.000000245 21 6 0.000000115 -0.000001927 0.000003909 22 6 0.000000357 -0.000002821 -0.000001864 23 6 -0.000000122 0.000001129 -0.000000177 24 6 0.000000076 -0.000000471 -0.000001152 25 6 -0.000000148 0.000000254 0.000005124 26 6 0.000000232 -0.000001386 -0.000001249 27 6 -0.000000118 0.000001215 -0.000000719 28 6 0.000000120 -0.000000656 -0.000000974 29 6 -0.000000198 0.000001974 -0.000000447 30 6 -0.000000091 0.000001015 -0.000000516 31 6 -0.000000248 0.000001743 -0.000000219 32 1 0.000000241 -0.000001347 -0.000002150 33 1 0.000000130 -0.000001503 0.000001443 34 1 0.000000262 -0.000002501 0.000000869 35 1 -0.000000156 0.000002072 -0.000002452 36 1 -0.000000085 0.000001585 -0.000002923 37 1 0.000000052 0.000000727 -0.000004109 38 1 -0.000000238 0.000001534 0.000001820 39 1 -0.000000367 0.000002964 0.000000642 40 1 0.000000191 -0.000001421 -0.000000850 41 1 -0.000000435 0.000003601 0.000000515 42 1 0.000000221 -0.000003037 0.000003465 43 1 0.000000516 -0.000003835 -0.000001995 44 1 -0.000000351 0.000001187 0.000006097 45 1 0.000000362 -0.000002690 -0.000001578 46 1 -0.000000198 0.000001927 -0.000000659 47 1 0.000000193 -0.000001385 -0.000001042 48 1 -0.000000383 0.000003246 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000017 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= -5.64D-11 DEPred=-2.16D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.07350619D-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: 0.66893 0.33107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000967 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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-3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-3.185835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562058 2 9 0 -3.569345 -1.145702 1.730545 3 9 0 -7.009921 -1.112718 -1.440161 4 8 0 -0.873815 0.292678 -1.257337 5 7 0 -2.132547 2.040588 0.733012 6 7 0 1.550750 -1.017047 0.228925 7 7 0 -1.825359 2.744007 -0.379319 8 7 0 -3.487073 3.761027 0.754704 9 7 0 8.663315 0.924576 -1.671485 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561310 0.255640 12 6 0 -1.439514 0.801500 1.027106 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512148 -0.941743 15 6 0 0.478815 -1.382258 0.865503 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240512 -1.770140 18 6 0 2.652605 -0.967581 1.054379 19 6 0 -5.304029 -1.136671 0.169143 20 6 0 -4.850820 -0.454929 -2.114216 21 6 0 -3.124115 2.658680 1.393060 22 6 0 2.404560 -1.314512 2.360303 23 6 0 -5.722123 -0.899994 -1.132113 24 6 0 3.949582 -0.565401 0.490623 25 6 0 -2.667965 3.763304 -0.322883 26 6 0 5.112984 -0.515841 1.274672 27 6 0 4.036568 -0.219716 -0.866585 28 6 0 6.325377 -0.133920 0.724829 29 6 0 5.244000 0.163803 -1.428383 30 6 0 6.398407 0.209072 -0.633940 31 6 0 7.646691 0.603414 -1.205777 32 1 0 -1.526328 -2.011770 1.020300 33 1 0 -0.381737 1.026955 1.184760 34 1 0 -1.860915 0.400217 1.948562 35 1 0 -0.152379 -2.098517 -1.711911 36 1 0 -1.796675 -2.676636 -1.370936 37 1 0 -0.403211 -3.478148 -0.625105 38 1 0 -1.073600 1.247760 -1.313420 39 1 0 -2.815781 0.099165 -2.521706 40 1 0 -5.988856 -1.485950 0.932601 41 1 0 -5.210555 -0.283239 -3.122437 42 1 0 -3.537359 2.281097 2.318010 43 1 0 3.087669 -1.359740 3.196368 44 1 0 -2.682471 4.530203 -1.085309 45 1 0 5.078461 -0.778278 2.326743 46 1 0 3.139398 -0.256253 -1.473922 47 1 0 7.217709 -0.099734 1.340622 48 1 0 5.299187 0.428995 -2.478888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813514 7 N 5.929275 4.756348 6.548236 2.772250 1.351461 8 N 7.155219 5.003501 6.401662 4.786112 2.189777 9 N 9.352503 12.864596 15.806784 9.567009 11.116553 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420147 2.919261 14 C 3.916589 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980392 4.400901 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958106 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139857 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201617 6.621347 25 C 7.071427 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550308 7.702367 27 C 4.977345 8.090269 11.097359 4.952484 6.762076 28 C 6.077177 9.997034 13.545309 7.479260 8.732985 29 C 6.294781 9.453501 12.320237 6.121562 7.912484 30 C 6.766916 10.333551 13.497421 7.299372 8.831772 31 C 8.191442 11.725223 14.758602 8.526326 10.072630 32 H 2.767058 2.329901 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199126 36 H 4.784623 3.886554 5.443213 3.111494 5.176061 37 H 3.822160 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865806 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185413 6.699329 44 H 8.004510 6.397771 7.120063 4.610580 3.131596 45 H 4.432606 8.676116 12.666112 7.030090 7.904721 46 H 4.910273 7.487787 10.185448 4.056367 6.159500 47 H 6.775012 10.844658 14.532183 8.507417 9.611319 48 H 7.118726 9.942326 12.448694 6.294182 8.254951 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723447 12.710774 0.000000 10 C 3.236536 2.974447 4.501665 10.401249 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457758 1.547261 13 C 4.676621 3.424647 4.417046 11.843385 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317971 4.703922 12.941575 2.577641 17 C 5.505027 3.702888 4.731616 12.238660 2.548810 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238096 3.867873 20 C 6.840058 4.732491 5.278711 13.591575 3.844895 21 C 6.059748 2.198949 1.324540 12.302116 3.606845 22 C 2.315221 6.470651 7.940427 7.774371 4.816267 23 C 7.400055 5.387969 5.502785 14.510714 4.332961 24 C 2.454967 6.712595 8.607645 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759040 4.127520 26 C 3.746238 7.842378 9.618885 4.833166 6.829483 27 C 2.831108 6.586598 8.664875 4.833638 5.645432 28 C 4.880870 8.714132 10.557257 3.511223 7.934499 29 C 4.216773 7.598278 9.692137 3.511352 6.936895 30 C 5.074217 8.609358 10.595633 2.591960 7.986448 31 C 6.468753 9.746020 11.737747 1.163423 9.305562 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970870 2.734713 4.159713 9.485862 2.161044 34 H 4.074953 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834255 36 H 4.064363 5.510671 6.987080 11.066637 2.768446 37 H 3.256432 6.387342 7.988725 10.133153 3.502421 38 H 3.794126 1.917405 4.051975 9.748855 1.934172 39 H 5.280010 3.544848 4.959307 11.540097 2.710778 40 H 7.586876 6.078518 5.815611 15.075742 4.730490 41 H 7.581910 5.305513 5.861629 14.001727 4.714329 42 H 6.413337 3.228129 2.153288 12.907854 4.017075 43 H 3.359356 7.332402 8.683963 7.746091 5.836168 44 H 7.100659 2.103225 2.150503 11.919354 4.961067 45 H 4.111276 8.209262 9.820640 5.633536 7.105778 46 H 2.449959 5.903264 8.063214 5.652172 4.887358 47 H 5.847371 9.634425 11.394785 3.494536 8.903752 48 H 4.845004 7.779886 9.937651 3.494976 7.277141 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688192 8.337505 6.627281 4.732190 27 C 5.224456 5.883572 7.089625 5.357439 4.124226 28 C 7.366640 7.826871 9.445990 7.699117 5.980001 29 C 6.587399 7.148807 8.359948 6.632385 5.509918 30 C 7.549444 8.033869 9.461539 7.706462 6.310485 31 C 8.923873 9.358639 10.762268 9.011568 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831453 8.593229 6.950180 4.863821 46 H 4.571833 5.323572 6.260958 4.575034 3.717458 47 H 8.306026 8.709651 10.421903 8.682947 6.876285 48 H 7.049859 7.605317 8.620273 6.948009 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662969 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251661 5.585757 5.076142 26 C 9.126869 9.157735 2.511187 10.493893 10.524527 27 C 8.144108 7.609793 2.482893 9.442474 8.977616 28 C 10.326906 10.156531 3.780587 11.685777 11.535623 29 C 9.465706 8.779339 3.762906 10.747290 10.136991 30 C 10.484846 9.992759 4.273870 11.806904 11.365616 31 C 11.831715 11.212113 5.702387 13.139234 12.575100 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346537 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103967 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891737 7.954051 6.368648 5.532804 45 H 9.238817 9.539194 2.745819 10.610362 10.881971 46 H 7.395866 6.665365 2.671191 8.646749 8.018294 47 H 11.250414 11.179507 4.655670 12.619094 12.558323 48 H 9.814865 8.872282 4.630204 11.040452 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826001 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632857 7.949303 0.000000 26 C 8.828443 3.025232 11.105843 1.403814 9.022551 27 C 8.041551 3.778205 9.785977 1.403238 7.817341 28 C 9.876135 4.409237 12.213818 2.425990 9.857294 29 C 9.176617 4.960038 11.021583 2.426899 8.762290 30 C 10.039309 5.218966 12.181357 2.803782 9.743122 31 C 11.268910 6.623844 13.453284 4.232318 10.823888 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824633 6.131946 4.666663 3.871360 34 H 2.646680 4.615637 5.107841 6.067939 4.137770 35 H 6.411161 4.871912 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582582 37 H 7.009777 4.634389 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636886 3.138650 39 H 4.687385 7.285909 3.372849 7.435450 4.275814 40 H 5.059320 8.515701 2.162760 9.990761 6.337130 41 H 5.779086 9.440018 2.145572 9.850986 5.538662 42 H 1.081144 6.945258 5.176474 8.215607 3.150730 43 H 7.614846 1.080596 9.826472 2.948716 8.471011 44 H 3.136871 8.480024 6.223240 8.510750 1.081498 45 H 8.942410 2.727346 11.341566 2.165877 9.362350 46 H 7.479840 4.044896 8.891445 2.147419 7.155920 47 H 10.703500 5.067725 13.198261 3.408812 10.743224 48 H 9.534961 5.902241 11.182544 3.410022 8.901769 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707912 5.028282 6.822356 6.262784 7.067315 34 H 7.066014 6.564272 8.294467 7.870163 8.655764 35 H 6.256883 4.668163 7.194349 5.858275 7.028498 36 H 7.707897 6.349611 8.765008 7.592266 8.719509 37 H 6.543151 5.512471 7.634139 6.767574 7.736775 38 H 6.934142 5.335444 7.797971 6.410948 7.574395 39 H 8.812267 7.056614 9.703354 8.133856 9.406222 40 H 11.149393 10.263993 12.389975 11.596248 12.600453 41 H 11.223374 9.518519 12.161475 10.600349 11.882886 42 H 9.150949 8.588370 10.278332 9.779093 10.570088 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581293 8.231345 10.303977 9.056052 10.066690 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387473 3.251306 0.000000 34 H 10.019267 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744727 4.034321 2.601602 3.461029 3.493568 39 H 10.556954 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494255 6.149639 4.650774 6.436858 41 H 13.029525 5.807204 6.601973 6.115736 5.556075 42 H 11.845450 4.914978 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666868 5.398421 5.927470 44 H 11.051053 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863169 7.048887 6.739098 46 H 4.596371 5.574225 4.594954 6.094873 3.779731 47 H 2.676302 8.956376 7.684093 9.112681 8.223824 48 H 2.676193 8.049181 6.786218 8.418444 6.057734 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822593 0.000000 39 H 3.172999 4.713254 2.411311 0.000000 40 H 4.929340 6.131454 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703173 43 H 6.815519 5.592633 6.667339 8.347185 9.355419 44 H 7.266687 8.339094 3.662640 4.659946 7.155294 45 H 8.033934 6.786121 7.429904 9.305720 11.177206 46 H 5.498516 4.863248 4.476289 6.057089 9.519901 47 H 9.759718 8.564822 8.809397 10.753049 13.285384 48 H 7.824561 7.156789 6.530016 8.121781 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610401 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653432 9.142877 2.248910 10.002706 0.000000 46 H 8.511172 8.086778 4.799164 7.546875 4.298550 47 H 13.206601 11.058713 4.699855 11.195312 2.451375 48 H 10.553488 10.223750 6.348142 9.081235 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799973672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000438 -0.000003142 -0.000002126 2 9 0.000000307 -0.000002301 -0.000000792 3 9 -0.000000157 0.000001456 -0.000000248 4 8 -0.000000181 0.000001500 0.000000598 5 7 0.000000037 -0.000001014 0.000002917 6 7 0.000000055 -0.000000229 -0.000001347 7 7 -0.000000148 0.000000341 0.000003753 8 7 -0.000000035 -0.000001091 0.000005251 9 7 -0.000000241 0.000002398 -0.000000003 10 6 -0.000000024 0.000000072 0.000000084 11 6 0.000000096 -0.000000363 -0.000001675 12 6 0.000000101 -0.000001348 0.000001317 13 6 -0.000000056 0.000000440 -0.000000008 14 6 -0.000000034 0.000001101 -0.000002860 15 6 0.000000182 -0.000001093 -0.000001656 16 6 0.000000105 -0.000000767 -0.000000430 17 6 -0.000000241 0.000002004 0.000000329 18 6 0.000000189 -0.000001224 -0.000001444 19 6 0.000000081 -0.000000452 -0.000000519 20 6 -0.000000287 0.000002376 0.000000251 21 6 0.000000080 -0.000001859 0.000003829 22 6 0.000000400 -0.000002828 -0.000001837 23 6 -0.000000135 0.000001139 -0.000000180 24 6 0.000000093 -0.000000468 -0.000001143 25 6 -0.000000234 0.000000255 0.000005150 26 6 0.000000233 -0.000001370 -0.000001246 27 6 -0.000000102 0.000001213 -0.000000769 28 6 0.000000118 -0.000000630 -0.000001048 29 6 -0.000000118 0.000001946 -0.000000378 30 6 -0.000000039 0.000001040 -0.000000582 31 6 -0.000000382 0.000001725 -0.000000152 32 1 0.000000215 -0.000001339 -0.000002144 33 1 0.000000124 -0.000001500 0.000001430 34 1 0.000000261 -0.000002505 0.000000883 35 1 -0.000000159 0.000002078 -0.000002444 36 1 -0.000000090 0.000001589 -0.000002923 37 1 0.000000052 0.000000729 -0.000004106 38 1 -0.000000237 0.000001548 0.000001798 39 1 -0.000000366 0.000002961 0.000000641 40 1 0.000000192 -0.000001421 -0.000000858 41 1 -0.000000437 0.000003604 0.000000514 42 1 0.000000236 -0.000003021 0.000003427 43 1 0.000000521 -0.000003833 -0.000001995 44 1 -0.000000342 0.000001195 0.000006079 45 1 0.000000353 -0.000002672 -0.000001551 46 1 -0.000000211 0.000001903 -0.000000648 47 1 0.000000170 -0.000001370 -0.000001036 48 1 -0.000000383 0.000003226 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001643 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 0.000000020 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 DE= 6.00D-11 DEPred=-3.19D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.39738013D-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: 0.44482 0.55518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 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0.00000 1.92703 A55 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 -0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 0.00000 -0.00000 -0.00000 0.04685 D50 1.12328 -0.00000 -0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 0.00000 -0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 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0.00210 D80 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14031 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12376 -0.00000 -0.00001 -0.00000 -0.00001 -3.12377 D90 0.01811 -0.00000 -0.00001 -0.00000 -0.00001 0.01810 D91 0.01644 -0.00000 -0.00001 -0.00000 -0.00001 0.01643 D92 -3.12488 -0.00000 -0.00001 -0.00000 -0.00001 -3.12489 D93 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.367484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712735 2.562056 2 9 0 -3.569344 -1.145703 1.730544 3 9 0 -7.009922 -1.112715 -1.440159 4 8 0 -0.873815 0.292678 -1.257338 5 7 0 -2.132546 2.040587 0.733014 6 7 0 1.550750 -1.017048 0.228924 7 7 0 -1.825359 2.744007 -0.379318 8 7 0 -3.487071 3.761027 0.754707 9 7 0 8.663315 0.924577 -1.671483 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561311 0.255638 12 6 0 -1.439513 0.801499 1.027106 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805050 -2.512148 -0.941746 15 6 0 0.478815 -1.382259 0.865501 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240510 -1.770140 18 6 0 2.652605 -0.967582 1.054378 19 6 0 -5.304029 -1.136671 0.169144 20 6 0 -4.850822 -0.454927 -2.114215 21 6 0 -3.124113 2.658680 1.393062 22 6 0 2.404560 -1.314515 2.360302 23 6 0 -5.722124 -0.899993 -1.132112 24 6 0 3.949582 -0.565402 0.490622 25 6 0 -2.667964 3.763304 -0.322881 26 6 0 5.112982 -0.515831 1.274674 27 6 0 4.036570 -0.219725 -0.866587 28 6 0 6.325374 -0.133910 0.724832 29 6 0 5.244002 0.163794 -1.428385 30 6 0 6.398407 0.209073 -0.633939 31 6 0 7.646691 0.603415 -1.205776 32 1 0 -1.526329 -2.011771 1.020298 33 1 0 -0.381736 1.026954 1.184759 34 1 0 -1.860914 0.400215 1.948562 35 1 0 -0.152379 -2.098516 -1.711913 36 1 0 -1.796676 -2.676634 -1.370939 37 1 0 -0.403212 -3.478148 -0.625108 38 1 0 -1.073600 1.247760 -1.313420 39 1 0 -2.815783 0.099167 -2.521706 40 1 0 -5.988855 -1.485950 0.932601 41 1 0 -5.210557 -0.283236 -3.122436 42 1 0 -3.537356 2.281097 2.318013 43 1 0 3.087669 -1.359745 3.196366 44 1 0 -2.682470 4.530203 -1.085307 45 1 0 5.078456 -0.778259 2.326748 46 1 0 3.139402 -0.256270 -1.473927 47 1 0 7.217704 -0.099716 1.340627 48 1 0 5.299191 0.428978 -2.478891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337300 8.722391 3.130954 4.813513 7 N 5.929276 4.756348 6.548235 2.772249 1.351461 8 N 7.155219 5.003502 6.401663 4.786113 2.189777 9 N 9.352503 12.864595 15.806785 9.567010 11.116551 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671456 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536952 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958106 3.845186 6.111472 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139857 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201618 6.621345 25 C 7.071428 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717071 12.437499 6.550306 7.702359 27 C 4.977345 8.090269 11.097361 4.952487 6.762081 28 C 6.077177 9.997031 13.545308 7.479258 8.732979 29 C 6.294781 9.453501 12.320239 6.121565 7.912488 30 C 6.766916 10.333550 13.497422 7.299372 8.831770 31 C 8.191442 11.725222 14.758603 8.526327 10.072629 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933365 2.538685 5.199125 36 H 4.784623 3.886554 5.443213 3.111494 5.176061 37 H 3.822160 4.584080 7.064573 3.852313 5.940668 38 H 5.207319 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865806 3.476939 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185413 6.699329 44 H 8.004510 6.397771 7.120062 4.610579 3.131596 45 H 4.432606 8.676112 12.666110 7.030086 7.904710 46 H 4.910273 7.487790 10.185451 4.056373 6.159511 47 H 6.775012 10.844655 14.532181 8.507414 9.611310 48 H 7.118726 9.942328 12.448697 6.294186 8.254958 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613806 10.723446 12.710772 0.000000 10 C 3.236535 2.974447 4.501665 10.401249 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457756 1.547261 13 C 4.676620 3.424647 4.417047 11.843386 1.535092 14 C 3.025820 5.383726 7.030214 10.099185 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703923 12.941575 2.577641 17 C 5.505027 3.702888 4.731616 12.238661 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445026 19 C 6.856084 5.240384 5.256584 14.238096 3.867873 20 C 6.840058 4.732490 5.278712 13.591576 3.844895 21 C 6.059747 2.198949 1.324540 12.302114 3.606845 22 C 2.315221 6.470651 7.940427 7.774371 4.816267 23 C 7.400055 5.387969 5.502786 14.510715 4.332961 24 C 2.454967 6.712594 8.607644 5.395741 5.558474 25 C 6.399515 1.323683 1.353564 11.759038 4.127519 26 C 3.746239 7.842372 9.618876 4.833165 6.829480 27 C 2.831108 6.586604 8.664881 4.833638 5.645434 28 C 4.880870 8.714126 10.557249 3.511223 7.934497 29 C 4.216773 7.598283 9.692142 3.511351 6.936897 30 C 5.074217 8.609358 10.595630 2.591960 7.986448 31 C 6.468753 9.746019 11.737745 1.163423 9.305562 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970869 2.734713 4.159713 9.485860 2.161044 34 H 4.074952 3.303581 3.919787 11.141772 2.194438 35 H 2.799477 5.293836 7.179041 9.319721 2.834256 36 H 4.064364 5.510670 6.987081 11.066638 2.768446 37 H 3.256433 6.387341 7.988726 10.133154 3.502421 38 H 3.794127 1.917404 4.051975 9.748855 1.934172 39 H 5.280010 3.544847 4.959307 11.540098 2.710778 40 H 7.586876 6.078517 5.815612 15.075742 4.730490 41 H 7.581910 5.305512 5.861630 14.001729 4.714329 42 H 6.413336 3.228129 2.153288 12.907851 4.017076 43 H 3.359356 7.332403 8.683963 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919353 4.961067 45 H 4.111276 8.209251 9.820625 5.633535 7.105774 46 H 2.449959 5.903276 8.063226 5.652172 4.887363 47 H 5.847371 9.634415 11.394773 3.494535 8.903748 48 H 4.845004 7.779895 9.937661 3.494976 7.277144 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688186 8.337504 6.627284 4.732190 27 C 5.224456 5.883576 7.089627 5.357437 4.124226 28 C 7.366640 7.826866 9.445988 7.699119 5.980001 29 C 6.587399 7.148810 8.359950 6.632384 5.509919 30 C 7.549444 8.033868 9.461539 7.706463 6.310485 31 C 8.923873 9.358638 10.762269 9.011568 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831444 8.593226 6.950184 4.863821 46 H 4.571833 5.323580 6.260962 4.575030 3.717458 47 H 8.306026 8.709644 10.421900 8.682951 6.876285 48 H 7.049859 7.605322 8.620276 6.948007 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308987 6.828979 4.544745 4.997706 22 C 6.662968 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251660 5.585757 5.076142 26 C 9.126867 9.157733 2.511187 10.493891 10.524526 27 C 8.144109 7.609795 2.482893 9.442475 8.977618 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465708 8.779342 3.762906 10.747292 10.136994 30 C 10.484846 9.992760 4.273870 11.806904 11.365617 31 C 11.831715 11.212114 5.702387 13.139234 12.575101 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121859 4.800238 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803313 7.103965 4.406803 5.371747 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799102 4.891737 7.954050 6.368648 5.532804 45 H 9.238813 9.539191 2.745819 10.610359 10.881969 46 H 7.395869 6.665369 2.671191 8.646752 8.018298 47 H 11.250411 11.179505 4.655670 12.619091 12.558321 48 H 9.814868 8.872286 4.630204 11.040455 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.825999 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632857 7.949301 0.000000 26 C 8.828435 3.025232 11.105841 1.403814 9.022543 27 C 8.041555 3.778205 9.785979 1.403238 7.817347 28 C 9.876127 4.409237 12.213817 2.425990 9.857287 29 C 9.176621 4.960038 11.021585 2.426899 8.762295 30 C 10.039307 5.218966 12.181357 2.803782 9.743120 31 C 11.268908 6.623843 13.453285 4.232318 10.823886 32 H 4.950251 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824633 6.131946 4.666662 3.871360 34 H 2.646680 4.615636 5.107841 6.067937 4.137770 35 H 6.411161 4.871912 5.726665 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398609 6.582581 37 H 7.009777 4.634390 5.932517 5.354976 7.593357 38 H 3.677002 5.670898 5.123913 5.636886 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275813 40 H 5.059321 8.515700 2.162760 9.990760 6.337130 41 H 5.779086 9.440019 2.145572 9.850987 5.538661 42 H 1.081144 6.945256 5.176476 8.215604 3.150730 43 H 7.614846 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223239 8.510749 1.081498 45 H 8.942396 2.727346 11.341563 2.165877 9.362337 46 H 7.479851 4.044896 8.891448 2.147419 7.155933 47 H 10.703489 5.067724 13.198259 3.408812 10.743213 48 H 9.534969 5.902241 11.182547 3.410022 8.901779 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707906 5.028286 6.822350 6.262787 7.067314 34 H 7.066009 6.564275 8.294463 7.870165 8.655762 35 H 6.256886 4.668161 7.194351 5.858274 7.028499 36 H 7.707899 6.349609 8.765010 7.592265 8.719510 37 H 6.543156 5.512468 7.634143 6.767572 7.736776 38 H 6.934139 5.335449 7.797968 6.410952 7.574395 39 H 8.812266 7.056618 9.703354 8.133859 9.406223 40 H 11.149391 10.263994 12.389973 11.596250 12.600453 41 H 11.223374 9.518521 12.161475 10.600352 11.882888 42 H 9.150940 8.588373 10.278324 9.779096 10.570085 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581285 8.231352 10.303970 9.056058 10.066689 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387472 3.251306 0.000000 34 H 10.019266 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044185 2.473664 4.855103 4.877538 1.774104 38 H 8.744727 4.034321 2.601602 3.461029 3.493567 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959449 4.494254 6.149639 4.650774 6.436859 41 H 13.029527 5.807203 6.601973 6.115736 5.556076 42 H 11.845447 4.914979 3.579816 2.546502 6.846853 43 H 6.634571 5.142897 4.666868 5.398421 5.927470 44 H 11.051052 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863158 7.048878 6.739102 46 H 4.596371 5.574225 4.594963 6.094880 3.779726 47 H 2.676302 8.956377 7.684085 9.112674 8.223827 48 H 2.676193 8.049181 6.786224 8.418448 6.057731 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508346 5.357646 4.703175 43 H 6.815519 5.592634 6.667340 8.347186 9.355418 44 H 7.266686 8.339094 3.662639 4.659945 7.155294 45 H 8.033938 6.786129 7.429897 9.305718 11.177202 46 H 5.498512 4.863241 4.476299 6.057095 9.519904 47 H 9.759721 8.564829 8.809392 10.753048 13.285381 48 H 7.824559 7.156784 6.530023 8.121786 11.946766 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806058 4.167960 9.290786 0.000000 45 H 11.653430 9.142864 2.248910 10.002692 0.000000 46 H 8.511176 8.086788 4.799164 7.546889 4.298550 47 H 13.206600 11.058702 4.699855 11.195300 2.451375 48 H 10.553493 10.223757 6.348142 9.081246 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800167861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000434 -0.000003147 -0.000002095 2 9 0.000000293 -0.000002303 -0.000000780 3 9 -0.000000163 0.000001457 -0.000000251 4 8 -0.000000197 0.000001484 0.000000602 5 7 -0.000000027 -0.000000989 0.000002959 6 7 0.000000070 -0.000000247 -0.000001360 7 7 -0.000000140 0.000000359 0.000003739 8 7 -0.000000055 -0.000001143 0.000005287 9 7 -0.000000277 0.000002388 0.000000013 10 6 -0.000000020 0.000000082 0.000000079 11 6 0.000000104 -0.000000385 -0.000001682 12 6 0.000000118 -0.000001361 0.000001313 13 6 -0.000000056 0.000000435 -0.000000008 14 6 -0.000000033 0.000001107 -0.000002863 15 6 0.000000183 -0.000001069 -0.000001654 16 6 0.000000106 -0.000000749 -0.000000456 17 6 -0.000000234 0.000002007 0.000000337 18 6 0.000000192 -0.000001214 -0.000001470 19 6 0.000000075 -0.000000454 -0.000000519 20 6 -0.000000279 0.000002380 0.000000245 21 6 0.000000086 -0.000001871 0.000003847 22 6 0.000000386 -0.000002829 -0.000001835 23 6 -0.000000131 0.000001128 -0.000000161 24 6 0.000000089 -0.000000461 -0.000001157 25 6 -0.000000194 0.000000279 0.000005108 26 6 0.000000201 -0.000001386 -0.000001237 27 6 -0.000000118 0.000001208 -0.000000736 28 6 0.000000113 -0.000000656 -0.000000947 29 6 -0.000000221 0.000001948 -0.000000433 30 6 -0.000000103 0.000001021 -0.000000556 31 6 -0.000000190 0.000001778 -0.000000238 32 1 0.000000229 -0.000001343 -0.000002143 33 1 0.000000128 -0.000001497 0.000001436 34 1 0.000000264 -0.000002496 0.000000871 35 1 -0.000000162 0.000002072 -0.000002442 36 1 -0.000000083 0.000001588 -0.000002919 37 1 0.000000053 0.000000727 -0.000004107 38 1 -0.000000239 0.000001548 0.000001804 39 1 -0.000000368 0.000002963 0.000000641 40 1 0.000000194 -0.000001421 -0.000000857 41 1 -0.000000439 0.000003603 0.000000510 42 1 0.000000248 -0.000003015 0.000003402 43 1 0.000000517 -0.000003832 -0.000001995 44 1 -0.000000343 0.000001206 0.000006071 45 1 0.000000364 -0.000002687 -0.000001570 46 1 -0.000000198 0.000001924 -0.000000644 47 1 0.000000200 -0.000001386 -0.000001036 48 1 -0.000000377 0.000003249 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 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= -3.18D-12 DEPred=-2.37D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.70497182D-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=T Rises=F RFO-DIIS coefs: 0.75011 0.24989 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 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0.00000 -0.00000 0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-2.307051D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712730 2.562057 2 9 0 -3.569344 -1.145704 1.730544 3 9 0 -7.009921 -1.112718 -1.440162 4 8 0 -0.873815 0.292680 -1.257337 5 7 0 -2.132548 2.040587 0.733015 6 7 0 1.550751 -1.017047 0.228925 7 7 0 -1.825361 2.744008 -0.379317 8 7 0 -3.487075 3.761026 0.754707 9 7 0 8.663317 0.924572 -1.671486 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255639 12 6 0 -1.439514 0.801500 1.027107 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512146 -0.941745 15 6 0 0.478816 -1.382257 0.865502 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240510 -1.770140 18 6 0 2.652606 -0.967580 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850820 -0.454927 -2.114216 21 6 0 -3.124116 2.658679 1.393063 22 6 0 2.404560 -1.314511 2.360303 23 6 0 -5.722123 -0.899994 -1.132114 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667967 3.763304 -0.322879 26 6 0 5.112983 -0.515833 1.274673 27 6 0 4.036571 -0.219724 -0.866587 28 6 0 6.325376 -0.133914 0.724830 29 6 0 5.244003 0.163794 -1.428385 30 6 0 6.398408 0.209070 -0.633940 31 6 0 7.646693 0.603410 -1.205778 32 1 0 -1.526328 -2.011770 1.020298 33 1 0 -0.381737 1.026955 1.184761 34 1 0 -1.860915 0.400216 1.948562 35 1 0 -0.152378 -2.098515 -1.711912 36 1 0 -1.796675 -2.676634 -1.370939 37 1 0 -0.403211 -3.478147 -0.625107 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815782 0.099168 -2.521706 40 1 0 -5.988855 -1.485952 0.932599 41 1 0 -5.210555 -0.283236 -3.122437 42 1 0 -3.537360 2.281095 2.318013 43 1 0 3.087669 -1.359739 3.196367 44 1 0 -2.682473 4.530203 -1.085305 45 1 0 5.078458 -0.778263 2.326747 46 1 0 3.139402 -0.256267 -1.473927 47 1 0 7.217706 -0.099722 1.340625 48 1 0 5.299192 0.428979 -2.478892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074705 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813515 7 N 5.929274 4.756348 6.548236 2.772249 1.351461 8 N 7.155218 5.003501 6.401662 4.786113 2.189777 9 N 9.352503 12.864596 15.806785 9.567011 11.116556 10 C 3.860815 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139856 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201618 6.621348 25 C 7.071426 5.396979 6.623932 4.017141 2.090296 26 C 4.702049 8.717073 12.437500 6.550307 7.702364 27 C 4.977345 8.090270 11.097360 4.952488 6.762083 28 C 6.077177 9.997033 13.545308 7.479259 8.732984 29 C 6.294781 9.453502 12.320238 6.121566 7.912491 30 C 6.766916 10.333551 13.497422 7.299373 8.831775 31 C 8.191442 11.725224 14.758603 8.526328 10.072634 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822161 4.584079 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865804 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185412 6.699328 44 H 8.004508 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676114 12.666110 7.030087 7.904714 46 H 4.910273 7.487790 10.185450 4.056373 6.159512 47 H 6.775012 10.844657 14.532182 8.507415 9.611315 48 H 7.118726 9.942329 12.448696 6.294187 8.254961 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723451 12.710779 0.000000 10 C 3.236536 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457760 1.547261 13 C 4.676621 3.424647 4.417046 11.843387 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317971 4.703922 12.941576 2.577641 17 C 5.505027 3.702888 4.731616 12.238662 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238096 3.867873 20 C 6.840058 4.732491 5.278711 13.591576 3.844895 21 C 6.059749 2.198949 1.324540 12.302120 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400055 5.387969 5.502785 14.510715 4.332961 24 C 2.454967 6.712596 8.607647 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759045 4.127519 26 C 3.746239 7.842376 9.618882 4.833165 6.829481 27 C 2.831108 6.586606 8.664884 4.833638 5.645435 28 C 4.880870 8.714131 10.557255 3.511223 7.934498 29 C 4.216773 7.598286 9.692146 3.511351 6.936898 30 C 5.074217 8.609362 10.595636 2.591960 7.986449 31 C 6.468753 9.746024 11.737752 1.163423 9.305563 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485865 2.161044 34 H 4.074954 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293836 7.179041 9.319719 2.834256 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387341 7.988725 10.133151 3.502421 38 H 3.794127 1.917405 4.051975 9.748858 1.934172 39 H 5.280010 3.544847 4.959306 11.540098 2.710778 40 H 7.586876 6.078517 5.815611 15.075743 4.730490 41 H 7.581910 5.305512 5.861629 14.001728 4.714329 42 H 6.413338 3.228129 2.153288 12.907857 4.017075 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100660 2.103225 2.150503 11.919360 4.961067 45 H 4.111276 8.209255 9.820631 5.633535 7.105775 46 H 2.449959 5.903277 8.063228 5.652172 4.887363 47 H 5.847371 9.634420 11.394780 3.494535 8.903750 48 H 4.845004 7.779898 9.937665 3.494976 7.277145 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688189 8.337504 6.627282 4.732190 27 C 5.224456 5.883578 7.089628 5.357437 4.124226 28 C 7.366640 7.826870 9.445989 7.699118 5.980001 29 C 6.587399 7.148812 8.359951 6.632383 5.509919 30 C 7.549444 8.033871 9.461540 7.706462 6.310485 31 C 8.923873 9.358641 10.762269 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831447 8.593227 6.950182 4.863821 46 H 4.571833 5.323581 6.260962 4.575030 3.717459 47 H 8.306026 8.709648 10.421901 8.682949 6.876285 48 H 7.049859 7.605324 8.620276 6.948006 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341654 7.251662 5.585757 5.076141 26 C 9.126868 9.157734 2.511187 10.493892 10.524526 27 C 8.144110 7.609795 2.482893 9.442475 8.977618 28 C 10.326906 10.156531 3.780587 11.685776 11.535623 29 C 9.465708 8.779342 3.762906 10.747292 10.136994 30 C 10.484847 9.992760 4.273870 11.806905 11.365617 31 C 11.831716 11.212114 5.702387 13.139235 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116343 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803312 7.103967 4.406801 5.371745 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954051 6.368648 5.532804 45 H 9.238814 9.539192 2.745819 10.610360 10.881969 46 H 7.395869 6.665369 2.671191 8.646751 8.018297 47 H 11.250412 11.179506 4.655670 12.619093 12.558321 48 H 9.814868 8.872286 4.630204 11.040454 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826002 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949304 0.000000 26 C 8.828440 3.025232 11.105842 1.403814 9.022548 27 C 8.041558 3.778205 9.785979 1.403238 7.817350 28 C 9.876133 4.409237 12.213818 2.425990 9.857292 29 C 9.176625 4.960038 11.021585 2.426899 8.762299 30 C 10.039312 5.218966 12.181358 2.803782 9.743126 31 C 11.268914 6.623843 13.453285 4.232318 10.823892 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824633 6.131946 4.666665 3.871360 34 H 2.646680 4.615636 5.107841 6.067939 4.137770 35 H 6.411161 4.871912 5.726663 4.901803 6.528286 36 H 6.153646 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634390 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636887 3.138650 39 H 4.687385 7.285909 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990761 6.337130 41 H 5.779086 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945257 5.176475 8.215608 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480024 6.223239 8.510752 1.081498 45 H 8.942402 2.727346 11.341564 2.165877 9.362342 46 H 7.479852 4.044896 8.891447 2.147419 7.155934 47 H 10.703496 5.067724 13.198260 3.408812 10.743219 48 H 9.534973 5.902241 11.182547 3.410022 8.901782 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707909 5.028288 6.822354 6.262790 7.067318 34 H 7.066012 6.564277 8.294466 7.870167 8.655766 35 H 6.256884 4.668161 7.194350 5.858273 7.028497 36 H 7.707898 6.349609 8.765009 7.592264 8.719509 37 H 6.543154 5.512467 7.634140 6.767570 7.736773 38 H 6.934140 5.335450 7.797970 6.410953 7.574397 39 H 8.812266 7.056617 9.703354 8.133858 9.406223 40 H 11.149392 10.263994 12.389974 11.596250 12.600454 41 H 11.223374 9.518521 12.161475 10.600351 11.882887 42 H 9.150945 8.588376 10.278329 9.779100 10.570090 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581290 8.231355 10.303976 9.056062 10.066694 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387476 3.251306 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855103 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493568 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436858 41 H 13.029526 5.807204 6.601972 6.115736 5.556075 42 H 11.845453 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398420 5.927470 44 H 11.051058 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863162 7.048881 6.739100 46 H 4.596370 5.574225 4.594964 6.094880 3.779726 47 H 2.676302 8.956376 7.684090 9.112678 8.223826 48 H 2.676193 8.049180 6.786227 8.418450 6.057730 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592634 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155294 45 H 8.033936 6.786126 7.429899 9.305718 11.177204 46 H 5.498512 4.863240 4.476299 6.057094 9.519904 47 H 9.759719 8.564826 8.809395 10.753048 13.285382 48 H 7.824558 7.156783 6.530024 8.121785 11.946766 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653430 9.142870 2.248910 10.002697 0.000000 46 H 8.511175 8.086789 4.799164 7.546890 4.298550 47 H 13.206600 11.058709 4.699855 11.195307 2.451375 48 H 10.553491 10.223760 6.348142 9.081250 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799821802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2911 1150. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000447 -0.000003195 -0.000002118 2 9 0.000000308 -0.000002301 -0.000000762 3 9 -0.000000163 0.000001481 -0.000000231 4 8 -0.000000202 0.000001468 0.000000601 5 7 -0.000000021 -0.000000989 0.000002955 6 7 0.000000064 -0.000000159 -0.000001350 7 7 -0.000000221 0.000000285 0.000003695 8 7 -0.000000008 -0.000001071 0.000005328 9 7 -0.000000286 0.000002462 0.000000033 10 6 -0.000000007 0.000000078 0.000000084 11 6 0.000000089 -0.000000364 -0.000001687 12 6 0.000000117 -0.000001361 0.000001303 13 6 -0.000000043 0.000000427 -0.000000025 14 6 -0.000000033 0.000001096 -0.000002858 15 6 0.000000184 -0.000001098 -0.000001646 16 6 0.000000082 -0.000000755 -0.000000461 17 6 -0.000000237 0.000001988 0.000000324 18 6 0.000000185 -0.000001204 -0.000001449 19 6 0.000000066 -0.000000428 -0.000000515 20 6 -0.000000291 0.000002370 0.000000255 21 6 0.000000123 -0.000001845 0.000003848 22 6 0.000000393 -0.000002877 -0.000001843 23 6 -0.000000125 0.000001130 -0.000000177 24 6 0.000000102 -0.000000475 -0.000001156 25 6 -0.000000190 0.000000259 0.000005090 26 6 0.000000202 -0.000001365 -0.000001241 27 6 -0.000000101 0.000001165 -0.000000757 28 6 0.000000097 -0.000000609 -0.000000954 29 6 -0.000000199 0.000001926 -0.000000423 30 6 -0.000000084 0.000001032 -0.000000560 31 6 -0.000000222 0.000001722 -0.000000234 32 1 0.000000230 -0.000001342 -0.000002139 33 1 0.000000129 -0.000001505 0.000001432 34 1 0.000000262 -0.000002496 0.000000880 35 1 -0.000000157 0.000002073 -0.000002445 36 1 -0.000000085 0.000001593 -0.000002920 37 1 0.000000048 0.000000728 -0.000004107 38 1 -0.000000243 0.000001549 0.000001805 39 1 -0.000000367 0.000002950 0.000000639 40 1 0.000000195 -0.000001409 -0.000000852 41 1 -0.000000438 0.000003601 0.000000515 42 1 0.000000252 -0.000003004 0.000003423 43 1 0.000000514 -0.000003845 -0.000002005 44 1 -0.000000346 0.000001205 0.000006066 45 1 0.000000360 -0.000002662 -0.000001563 46 1 -0.000000197 0.000001889 -0.000000653 47 1 0.000000187 -0.000001348 -0.000001030 48 1 -0.000000373 0.000003229 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000068 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 Trust test= 0.00D+00 RLast= 7.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.28229913D-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: 0.14376 0.85624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -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 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.019436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712749 2.562052 2 9 0 -3.569341 -1.145698 1.730547 3 9 0 -7.009926 -1.112709 -1.440149 4 8 0 -0.873816 0.292670 -1.257344 5 7 0 -2.132538 2.040587 0.733007 6 7 0 1.550748 -1.017050 0.228924 7 7 0 -1.825352 2.744002 -0.379328 8 7 0 -3.487057 3.761031 0.754701 9 7 0 8.663309 0.924599 -1.671474 10 6 0 -1.561679 -0.208914 -0.138302 11 6 0 -0.886408 -1.561315 0.255636 12 6 0 -1.439507 0.801497 1.027100 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805053 -2.512153 -0.941747 15 6 0 0.478814 -1.382266 0.865499 16 6 0 -3.969024 -0.908898 0.460821 17 6 0 -3.519367 -0.240514 -1.770139 18 6 0 2.652603 -0.967588 1.054377 19 6 0 -5.304030 -1.136665 0.169151 20 6 0 -4.850826 -0.454928 -2.114210 21 6 0 -3.124100 2.658684 1.393058 22 6 0 2.404559 -1.314526 2.360300 23 6 0 -5.722127 -0.899989 -1.132105 24 6 0 3.949579 -0.565402 0.490624 25 6 0 -2.667954 3.763302 -0.322889 26 6 0 5.112979 -0.515835 1.274675 27 6 0 4.036567 -0.219718 -0.866584 28 6 0 6.325371 -0.133908 0.724835 29 6 0 5.243998 0.163807 -1.428380 30 6 0 6.398403 0.209083 -0.633934 31 6 0 7.646686 0.603431 -1.205769 32 1 0 -1.526331 -2.011774 1.020296 33 1 0 -0.381729 1.026949 1.184751 34 1 0 -1.860907 0.400216 1.948558 35 1 0 -0.152381 -2.098524 -1.711914 36 1 0 -1.796679 -2.676638 -1.370941 37 1 0 -0.403218 -3.478155 -0.625108 38 1 0 -1.073599 1.247753 -1.313428 39 1 0 -2.815786 0.099160 -2.521707 40 1 0 -5.988856 -1.485940 0.932611 41 1 0 -5.210563 -0.283239 -3.122431 42 1 0 -3.537342 2.281105 2.318011 43 1 0 3.087668 -1.359760 3.196364 44 1 0 -2.682460 4.530200 -1.085317 45 1 0 5.078454 -0.778269 2.326747 46 1 0 3.139398 -0.256260 -1.473924 47 1 0 7.217701 -0.099716 1.340630 48 1 0 5.299186 0.428998 -2.478885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610025 4.273436 6.297647 0.000000 5 N 5.074713 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337297 8.722391 3.130954 4.813506 7 N 5.929283 4.756347 6.548234 2.772249 1.351461 8 N 7.155225 5.003502 6.401665 4.786113 2.189777 9 N 9.352503 12.864588 15.806785 9.567006 11.116532 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671461 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916586 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146303 7.840274 3.023488 4.307276 16 C 5.229545 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261112 9.980391 4.400902 5.661269 19 C 6.536950 2.333921 2.345315 4.868746 4.524514 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958110 3.845187 6.111474 4.205524 1.341979 22 C 1.711924 6.009374 10.154638 5.139861 5.872828 23 C 7.497996 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141732 5.201617 6.621335 25 C 7.071435 5.396979 6.623932 4.017141 2.090296 26 C 4.702049 8.717066 12.437499 6.550307 7.702351 27 C 4.977345 8.090264 11.097361 4.952484 6.762065 28 C 6.077177 9.997025 13.545308 7.479258 8.732967 29 C 6.294781 9.453495 12.320239 6.121561 7.912470 30 C 6.766916 10.333544 13.497422 7.299369 8.831754 31 C 8.191442 11.725215 14.758603 8.526323 10.072611 32 H 2.767057 2.329900 6.077164 3.305130 4.107511 33 H 3.269241 3.896044 7.443201 2.597141 2.072888 34 H 3.415783 2.314331 6.347021 3.356147 2.059651 35 H 4.385575 4.943080 6.933370 2.538684 5.199125 36 H 4.784621 3.886559 5.443217 3.111491 5.176061 37 H 3.822155 4.584082 7.064575 3.852312 5.940668 38 H 5.207325 4.606856 6.389665 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850861 40 H 6.938576 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865809 3.476941 6.140080 4.881742 2.131563 43 H 2.446002 6.819840 11.113941 6.185418 6.699331 44 H 8.004517 6.397770 7.120062 4.610579 3.131596 45 H 4.432606 8.676107 12.666109 7.030089 7.904706 46 H 4.910273 7.487785 10.185452 4.056368 6.159493 47 H 6.775012 10.844649 14.532181 8.507414 9.611300 48 H 7.118726 9.942322 12.448698 6.294180 8.254937 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963188 2.254247 0.000000 9 N 7.613806 10.723427 12.710746 0.000000 10 C 3.236533 2.974446 4.501666 10.401243 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589684 2.429041 3.609086 10.457742 1.547261 13 C 4.676619 3.424646 4.417048 11.843382 1.535092 14 C 3.025823 5.383725 7.030215 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525700 4.317970 4.703924 12.941570 2.577641 17 C 5.505027 3.702888 4.731619 12.238661 2.548810 18 C 1.377645 5.990283 7.755325 6.865801 4.445025 19 C 6.856083 5.240383 5.256585 14.238093 3.867873 20 C 6.840059 4.732490 5.278715 13.591576 3.844895 21 C 6.059739 2.198949 1.324540 12.302090 3.606846 22 C 2.315221 6.470654 7.940426 7.774371 4.816268 23 C 7.400055 5.387968 5.502789 14.510714 4.332961 24 C 2.454967 6.712586 8.607632 5.395741 5.558471 25 C 6.399509 1.323683 1.353564 11.759016 4.127520 26 C 3.746239 7.842366 9.618865 4.833165 6.829478 27 C 2.831108 6.586589 8.664863 4.833638 5.645429 28 C 4.880870 8.714117 10.557234 3.511223 7.934494 29 C 4.216773 7.598265 9.692120 3.511351 6.936892 30 C 5.074217 8.609343 10.595610 2.591960 7.986443 31 C 6.468753 9.746002 11.737722 1.163423 9.305557 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970860 2.734714 4.159712 9.485843 2.161044 34 H 4.074945 3.303581 3.919787 11.141757 2.194438 35 H 2.799480 5.293835 7.179042 9.319727 2.834256 36 H 4.064366 5.510668 6.987082 11.066643 2.768445 37 H 3.256438 6.387340 7.988726 10.133165 3.502421 38 H 3.794125 1.917404 4.051975 9.748847 1.934172 39 H 5.280011 3.544847 4.959310 11.540098 2.710778 40 H 7.586874 6.078516 5.815613 15.075738 4.730490 41 H 7.581912 5.305512 5.861633 14.001731 4.714329 42 H 6.413328 3.228129 2.153288 12.907826 4.017077 43 H 3.359356 7.332407 8.683963 7.746091 5.836169 44 H 7.100652 2.103225 2.150503 11.919330 4.961067 45 H 4.111276 8.209250 9.820619 5.633535 7.105773 46 H 2.449959 5.903258 8.063207 5.652172 4.887357 47 H 5.847371 9.634407 11.394759 3.494535 8.903746 48 H 4.845004 7.779873 9.937635 3.494976 7.277138 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638151 1.397087 3.635118 4.922970 18 C 3.676289 4.458226 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585560 7.055350 5.333672 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688179 8.337502 6.627286 4.732190 27 C 5.224456 5.883563 7.089625 5.357443 4.124226 28 C 7.366640 7.826857 9.445986 7.699123 5.980001 29 C 6.587399 7.148795 8.359947 6.632390 5.509918 30 C 7.549444 8.033855 9.461536 7.706468 6.310485 31 C 8.923874 9.358624 10.762265 9.011574 7.720851 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767402 3.870588 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626685 43 H 4.947907 5.465533 7.199476 5.797003 3.498508 44 H 6.490803 4.462114 5.036970 7.289719 6.982591 45 H 6.362566 6.831440 8.593225 6.950185 4.863821 46 H 4.571833 5.323565 6.260959 4.575036 3.717458 47 H 8.306026 8.709636 10.421898 8.682954 6.876285 48 H 7.049859 7.605306 8.620272 6.948014 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782936 4.308990 6.828972 4.544746 4.997709 22 C 6.662966 7.301159 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810362 1.470278 9.276798 9.178480 25 C 4.912885 4.341656 7.251656 5.585757 5.076143 26 C 9.126864 9.157734 2.511187 10.493889 10.524527 27 C 8.144106 7.609795 2.482893 9.442473 8.977619 28 C 10.326901 10.156531 3.780587 11.685772 11.535623 29 C 9.465704 8.779341 3.762906 10.747289 10.136995 30 C 10.484842 9.992760 4.273870 11.806901 11.365618 31 C 11.831711 11.212113 5.702387 13.139231 12.575102 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140080 4.492506 3.633504 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169339 5.116344 35 H 4.550028 3.846061 4.098698 5.568040 4.993860 36 H 3.346541 3.010268 5.347816 4.128548 3.849189 37 H 4.527173 4.637219 4.296704 5.489206 5.580192 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803317 7.103956 4.406806 5.371751 43 H 7.581779 8.340969 2.220628 8.923810 9.593779 44 H 5.799101 4.891738 7.954047 6.368648 5.532805 45 H 9.238810 9.539192 2.745819 10.610356 10.881969 46 H 7.395866 6.665368 2.671191 8.646750 8.018298 47 H 11.250407 11.179505 4.655670 12.619088 12.558322 48 H 9.814864 8.872285 4.630204 11.040452 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078419 8.855041 0.000000 24 C 7.825986 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632858 7.949292 0.000000 26 C 8.828423 3.025232 11.105840 1.403814 9.022536 27 C 8.041538 3.778205 9.785979 1.403238 7.817330 28 C 9.876112 4.409237 12.213816 2.425990 9.857275 29 C 9.176600 4.960038 11.021585 2.426899 8.762275 30 C 10.039288 5.218966 12.181357 2.803782 9.743103 31 C 11.268886 6.623843 13.453284 4.232318 10.823865 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666651 3.871361 34 H 2.646680 4.615634 5.107840 6.067927 4.137771 35 H 6.411162 4.871911 5.726669 4.901807 6.528285 36 H 6.153649 5.781687 4.315399 6.398611 6.582581 37 H 7.009778 4.634389 5.932519 5.354982 7.593357 38 H 3.677002 5.670902 5.123913 5.636884 3.138650 39 H 4.687388 7.285911 3.372849 7.435452 4.275815 40 H 5.059323 8.515696 2.162760 9.990757 6.337130 41 H 5.779090 9.440020 2.145572 9.850989 5.538663 42 H 1.081144 6.945253 5.176480 8.215591 3.150730 43 H 7.614845 1.080596 9.826470 2.948716 8.471015 44 H 3.136871 8.480027 6.223239 8.510740 1.081498 45 H 8.942389 2.727346 11.341562 2.165877 9.362334 46 H 7.479832 4.044896 8.891448 2.147419 7.155914 47 H 10.703475 5.067724 13.198258 3.408812 10.743202 48 H 9.534946 5.902241 11.182547 3.410022 8.901754 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707897 5.028270 6.822339 6.262769 7.067298 34 H 7.066000 6.564263 8.294452 7.870151 8.655749 35 H 6.256887 4.668167 7.194354 5.858280 7.028503 36 H 7.707901 6.349614 8.765013 7.592270 8.719515 37 H 6.543161 5.512478 7.634150 6.767583 7.736785 38 H 6.934138 5.335442 7.797965 6.410943 7.574389 39 H 8.812268 7.056618 9.703355 8.133859 9.406224 40 H 11.149388 10.263991 12.389969 11.596247 12.600450 41 H 11.223376 9.518523 12.161477 10.600354 11.882890 42 H 9.150927 8.588356 10.278307 9.779076 10.570065 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581279 8.231336 10.303959 9.056038 10.066671 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387455 3.251307 0.000000 34 H 10.019251 2.606014 1.778809 0.000000 35 H 8.269353 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717012 4.526614 1.776005 37 H 9.044195 2.473664 4.855102 4.877538 1.774104 38 H 8.744719 4.034321 2.601603 3.461029 3.493566 39 H 10.556955 4.320246 4.530261 4.581015 3.546732 40 H 13.959446 4.494253 6.149639 4.650773 6.436863 41 H 13.029529 5.807201 6.601973 6.115736 5.556080 42 H 11.845425 4.914981 3.579815 2.546502 6.846854 43 H 6.634571 5.142896 4.666871 5.398419 5.927468 44 H 11.051031 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863154 7.048872 6.739102 46 H 4.596371 5.574225 4.594944 6.094866 3.779733 47 H 2.676302 8.956377 7.684075 9.112664 8.223830 48 H 2.676193 8.049181 6.786204 8.418433 6.057738 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420085 7.187055 4.508347 5.357649 4.703178 43 H 6.815518 5.592632 6.667345 8.347188 9.355414 44 H 7.266684 8.339094 3.662639 4.659947 7.155293 45 H 8.033939 6.786130 7.429900 9.305720 11.177198 46 H 5.498517 4.863252 4.476289 6.057094 9.519902 47 H 9.759724 8.564834 8.809391 10.753049 13.285377 48 H 7.824565 7.156797 6.530011 8.121785 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485547 7.610398 0.000000 44 H 5.806059 4.167960 9.290791 0.000000 45 H 11.653432 9.142855 2.248910 10.002691 0.000000 46 H 8.511178 8.086770 4.799164 7.546870 4.298550 47 H 13.206602 11.058686 4.699855 11.195291 2.451375 48 H 10.553495 10.223734 6.348142 9.081220 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802349532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2462 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000453 -0.000003137 -0.000002083 2 9 0.000000290 -0.000002309 -0.000000774 3 9 -0.000000153 0.000001453 -0.000000254 4 8 -0.000000203 0.000001500 0.000000619 5 7 0.000000017 -0.000000977 0.000002860 6 7 0.000000083 -0.000000259 -0.000001380 7 7 -0.000000183 0.000000390 0.000003804 8 7 -0.000000128 -0.000001087 0.000005270 9 7 -0.000000206 0.000002403 -0.000000022 10 6 -0.000000015 0.000000117 0.000000044 11 6 0.000000116 -0.000000416 -0.000001677 12 6 0.000000115 -0.000001344 0.000001311 13 6 -0.000000034 0.000000433 0.000000011 14 6 -0.000000039 0.000001098 -0.000002858 15 6 0.000000162 -0.000001050 -0.000001643 16 6 0.000000102 -0.000000755 -0.000000442 17 6 -0.000000265 0.000002017 0.000000304 18 6 0.000000192 -0.000001222 -0.000001451 19 6 0.000000062 -0.000000461 -0.000000526 20 6 -0.000000277 0.000002379 0.000000260 21 6 0.000000100 -0.000001907 0.000003869 22 6 0.000000362 -0.000002819 -0.000001834 23 6 -0.000000121 0.000001133 -0.000000182 24 6 0.000000089 -0.000000460 -0.000001160 25 6 -0.000000107 0.000000220 0.000005082 26 6 0.000000247 -0.000001376 -0.000001232 27 6 -0.000000087 0.000001227 -0.000000755 28 6 0.000000131 -0.000000628 -0.000001070 29 6 -0.000000097 0.000001959 -0.000000379 30 6 -0.000000011 0.000001045 -0.000000611 31 6 -0.000000492 0.000001685 -0.000000096 32 1 0.000000228 -0.000001343 -0.000002144 33 1 0.000000130 -0.000001500 0.000001439 34 1 0.000000259 -0.000002509 0.000000889 35 1 -0.000000157 0.000002076 -0.000002451 36 1 -0.000000083 0.000001587 -0.000002920 37 1 0.000000053 0.000000729 -0.000004108 38 1 -0.000000236 0.000001533 0.000001810 39 1 -0.000000374 0.000002969 0.000000648 40 1 0.000000195 -0.000001426 -0.000000854 41 1 -0.000000434 0.000003604 0.000000521 42 1 0.000000228 -0.000003030 0.000003428 43 1 0.000000512 -0.000003829 -0.000001998 44 1 -0.000000351 0.000001212 0.000006080 45 1 0.000000357 -0.000002676 -0.000001566 46 1 -0.000000208 0.000001913 -0.000000654 47 1 0.000000170 -0.000001382 -0.000001034 48 1 -0.000000392 0.000003222 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001644 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 0.000000029 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= -2.00D-11 DEPred=-1.02D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.57411849D-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= 5.24893234D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006566 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 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2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 0.00001 0.00001 3.14078 D5 -2.80518 0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 -0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 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0.00000 0.00000 -0.00810 D29 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92506 -0.00000 0.00000 -0.00001 -0.00001 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00001 -0.00001 1.24619 D32 -2.98928 -0.00000 0.00000 -0.00001 -0.00001 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00001 -0.00001 -2.99516 D34 -0.82388 -0.00000 0.00000 -0.00001 -0.00001 -0.82389 D35 1.22382 -0.00000 0.00000 -0.00001 -0.00001 1.22381 D36 1.17115 -0.00000 0.00000 -0.00001 -0.00001 1.17114 D37 -2.94077 -0.00000 0.00000 -0.00001 -0.00001 -2.94078 D38 -0.89307 -0.00000 0.00000 -0.00001 -0.00001 -0.89308 D39 1.15736 0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07515 0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05317 D47 1.12997 -0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 0.00000 -0.00000 -0.00000 0.04684 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 0.00000 -0.00000 -0.00000 -1.07263 D58 3.10725 -0.00000 0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 -0.00000 0.00000 -0.00000 -0.00000 1.06203 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92647 -0.00000 0.00000 -0.00003 -0.00003 1.92644 D64 -1.24647 -0.00000 0.00000 -0.00003 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-3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13829 D87 -3.14031 0.00000 0.00000 0.00001 0.00001 -3.14030 D88 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12377 0.00000 0.00000 -0.00006 -0.00006 -3.12383 D90 0.01810 -0.00000 0.00000 -0.00006 -0.00006 0.01804 D91 0.01643 -0.00000 0.00000 -0.00007 -0.00007 0.01636 D92 -3.12488 -0.00000 0.00000 -0.00007 -0.00007 -3.12496 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00001 -0.00001 -3.14123 D102 0.00153 -0.00000 0.00000 -0.00001 -0.00001 0.00152 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 -3.14034 0.00000 0.00000 -0.00001 -0.00001 -3.14035 D105 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00001 0.00001 3.14021 D112 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.218054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712690 2.562056 2 9 0 -3.569349 -1.145734 1.730527 3 9 0 -7.009911 -1.112729 -1.440194 4 8 0 -0.873817 0.292715 -1.257319 5 7 0 -2.132577 2.040585 0.733050 6 7 0 1.550758 -1.017039 0.228916 7 7 0 -1.825388 2.744025 -0.379269 8 7 0 -3.487121 3.761009 0.754758 9 7 0 8.663348 0.924485 -1.671507 10 6 0 -1.561684 -0.208894 -0.138290 11 6 0 -0.886399 -1.561295 0.255631 12 6 0 -1.439533 0.801500 1.027128 13 6 0 -3.038333 -0.457150 -0.476495 14 6 0 -0.805037 -2.512118 -0.941762 15 6 0 0.478821 -1.382239 0.865495 16 6 0 -3.969025 -0.908917 0.460802 17 6 0 -3.519359 -0.240487 -1.770142 18 6 0 2.652611 -0.967562 1.054372 19 6 0 -5.304026 -1.136694 0.169118 20 6 0 -4.850813 -0.454910 -2.114227 21 6 0 -3.124156 2.658656 1.393100 22 6 0 2.404561 -1.314474 2.360300 23 6 0 -5.722116 -0.899999 -1.132136 24 6 0 3.949592 -0.565399 0.490613 25 6 0 -2.668006 3.763311 -0.322823 26 6 0 5.112974 -0.515748 1.274686 27 6 0 4.036604 -0.219823 -0.866621 28 6 0 6.325372 -0.133851 0.724840 29 6 0 5.244042 0.163671 -1.428422 30 6 0 6.398429 0.209027 -0.633956 31 6 0 7.646719 0.603344 -1.205796 32 1 0 -1.526318 -2.011768 1.020287 33 1 0 -0.381758 1.026963 1.184791 34 1 0 -1.860934 0.400200 1.948577 35 1 0 -0.152371 -2.098474 -1.711927 36 1 0 -1.796662 -2.676609 -1.370956 37 1 0 -0.403191 -3.478119 -0.625135 38 1 0 -1.073609 1.247796 -1.313389 39 1 0 -2.815777 0.099209 -2.521700 40 1 0 -5.988853 -1.485991 0.932567 41 1 0 -5.210545 -0.283206 -3.122447 42 1 0 -3.537403 2.281054 2.318041 43 1 0 3.087669 -1.359699 3.196366 44 1 0 -2.682514 4.530222 -1.085237 45 1 0 5.078429 -0.778091 2.326781 46 1 0 3.139449 -0.256427 -1.473977 47 1 0 7.217689 -0.099595 1.340652 48 1 0 5.299248 0.428776 -2.478948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610002 4.273436 6.297647 0.000000 5 N 5.074677 3.634818 6.201190 2.932762 0.000000 6 N 2.562362 5.337312 8.722393 3.130960 4.813540 7 N 5.929244 4.756350 6.548235 2.772252 1.351460 8 N 7.155188 5.003500 6.401654 4.786113 2.189776 9 N 9.352502 12.864623 15.806796 9.567037 11.116635 10 C 3.860801 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671428 2.970287 6.386005 2.407819 1.449870 13 C 5.017448 2.372146 4.139073 2.420148 2.919259 14 C 3.916602 4.080387 6.380218 2.823366 5.029360 15 C 1.749877 4.146311 7.840276 3.023481 4.307280 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259288 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261127 9.980393 4.400898 5.661291 19 C 6.536953 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958076 3.845184 6.111464 4.205523 1.341979 22 C 1.711924 6.009383 10.154641 5.139843 5.872818 23 C 7.497998 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642555 11.141736 5.201624 6.621382 25 C 7.071396 5.396980 6.623928 4.017143 2.090296 26 C 4.702047 8.717075 12.437495 6.550292 7.702351 27 C 4.977346 8.090303 11.097376 4.952532 6.762187 28 C 6.077175 9.997040 13.545307 7.479254 8.732992 29 C 6.294782 9.453537 12.320255 6.121611 7.912602 30 C 6.766916 10.333574 13.497430 7.299393 8.831838 31 C 8.191441 11.725248 14.758612 8.526352 10.072706 32 H 2.767061 2.329899 6.077172 3.305130 4.107507 33 H 3.269199 3.896046 7.443200 2.597141 2.072888 34 H 3.415755 2.314333 6.347021 3.356147 2.059651 35 H 4.385590 4.943070 6.933353 2.538688 5.199128 36 H 4.784634 3.886540 5.443204 3.111502 5.176060 37 H 3.822183 4.584073 7.064569 3.852315 5.940668 38 H 5.207294 4.606857 6.389666 0.977364 2.436768 39 H 6.469592 4.494351 4.497689 2.325363 3.850856 40 H 6.938582 2.570314 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453324 42 H 5.865779 3.476934 6.140066 4.881739 2.131563 43 H 2.446002 6.819849 11.113946 6.185398 6.699315 44 H 8.004478 6.397772 7.120060 4.610582 3.131595 45 H 4.432603 8.676102 12.666098 7.030051 7.904652 46 H 4.910276 7.487835 10.185474 4.056451 6.159666 47 H 6.775010 10.844657 14.532175 8.507398 9.611296 48 H 7.118727 9.942373 12.448721 6.294253 8.255112 6 7 8 9 10 6 N 0.000000 7 N 5.090565 0.000000 8 N 6.963223 2.254248 0.000000 9 N 7.613807 10.723534 12.710883 0.000000 10 C 3.236546 2.974448 4.501664 10.401278 0.000000 11 C 2.497332 4.452031 5.944729 10.054384 1.562105 12 C 3.589716 2.429041 3.609085 10.457818 1.547261 13 C 4.676627 3.424648 4.417042 11.843408 1.535092 14 C 3.025809 5.383731 7.030212 10.099163 2.554001 15 C 1.299097 4.887214 6.495687 8.873773 2.558902 16 C 5.525709 4.317972 4.703918 12.941598 2.577641 17 C 5.505030 3.702887 4.731609 12.238678 2.548810 18 C 1.377645 5.990298 7.755350 6.865801 4.445031 19 C 6.856089 5.240384 5.256578 14.238115 3.867873 20 C 6.840060 4.732490 5.278703 13.591588 3.844895 21 C 6.059775 2.198949 1.324540 12.302212 3.606843 22 C 2.315221 6.470635 7.940417 7.774369 4.816260 23 C 7.400058 5.387969 5.502778 14.510729 4.332961 24 C 2.454968 6.712628 8.607687 5.395741 5.558486 25 C 6.399541 1.323683 1.353564 11.759144 4.127520 26 C 3.746239 7.842357 9.618868 4.833165 6.829474 27 C 2.831109 6.586718 8.665006 4.833637 5.645477 28 C 4.880871 8.714134 10.557266 3.511223 7.934499 29 C 4.216775 7.598406 9.692281 3.511351 6.936940 30 C 5.074219 8.609427 10.595716 2.591959 7.986472 31 C 6.468754 9.746100 11.737846 1.163423 9.305589 32 H 3.329287 4.966464 6.102475 10.940596 2.143340 33 H 2.970902 2.734712 4.159713 9.485931 2.161044 34 H 4.074977 3.303581 3.919787 11.141831 2.194439 35 H 2.799468 5.293841 7.179041 9.319701 2.834256 36 H 4.064356 5.510675 6.987077 11.066618 2.768447 37 H 3.256414 6.387344 7.988724 10.133111 3.502421 38 H 3.794138 1.917407 4.051976 9.748903 1.934172 39 H 5.280011 3.544845 4.959300 11.540113 2.710778 40 H 7.586882 6.078518 5.815607 15.075762 4.730490 41 H 7.581910 5.305510 5.861620 14.001737 4.714329 42 H 6.413364 3.228129 2.153288 12.907947 4.017073 43 H 3.359356 7.332383 8.683948 7.746089 5.836160 44 H 7.100682 2.103225 2.150503 11.919465 4.961068 45 H 4.111277 8.209183 9.820557 5.633535 7.105748 46 H 2.449961 5.903448 8.063404 5.652171 4.887429 47 H 5.847372 9.634393 11.394757 3.494535 8.903741 48 H 4.845006 7.780069 9.937853 3.494976 7.277203 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814218 4.491229 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458246 5.915312 4.280833 2.221035 19 C 4.438828 4.407617 2.451930 4.833917 5.829799 20 C 4.749410 4.804530 2.442796 4.687759 6.176057 21 C 4.910130 2.533953 3.634694 6.129176 5.439544 22 C 3.914202 4.586039 6.197380 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178112 6.532588 24 C 4.943059 5.585599 7.055361 5.333658 3.585250 25 C 5.644481 3.479057 4.239464 6.575314 6.147463 26 C 6.174473 6.688181 8.337498 6.627291 4.732190 27 C 5.224457 5.883660 7.089658 5.357401 4.124228 28 C 7.366641 7.826877 9.445989 7.699120 5.980002 29 C 6.587401 7.148896 8.359983 6.632348 5.509920 30 C 7.549446 8.033919 9.461557 7.706445 6.310486 31 C 8.923875 9.358696 10.762289 9.011548 7.720852 32 H 1.094130 2.814614 2.635029 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150481 2.578139 34 H 2.768256 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191546 3.542459 1.090975 2.748545 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787769 3.751621 39 H 3.767405 3.870587 2.131180 3.654902 4.951984 40 H 5.147712 5.092924 3.427759 5.606959 6.468853 41 H 5.634107 5.711050 3.427801 5.397401 7.034233 42 H 5.103430 2.873429 3.944143 6.408326 5.626691 43 H 4.947907 5.465521 7.199473 5.797011 3.498508 44 H 6.490804 4.462114 5.036969 7.289723 6.982592 45 H 6.362566 6.831400 8.593206 6.950208 4.863820 46 H 4.571835 5.323702 6.261010 4.574971 3.717462 47 H 8.306027 8.709635 10.421893 8.682961 6.876285 48 H 7.049861 7.605436 8.620322 6.947956 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648445 6.826399 0.000000 19 C 1.385349 2.783695 8.007518 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782930 4.308980 6.828999 4.544738 4.997697 22 C 6.662970 7.301153 1.373800 8.015935 8.567421 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926120 7.810365 1.470278 9.276809 9.178481 25 C 4.912884 4.341651 7.251675 5.585755 5.076137 26 C 9.126866 9.157724 2.511187 10.493891 10.524518 27 C 8.144138 7.609819 2.482894 9.442498 8.977637 28 C 10.326909 10.156527 3.780587 11.685779 11.535618 29 C 9.465738 8.779368 3.762907 10.747317 10.137014 30 C 10.484864 9.992772 4.273870 11.806919 11.365626 31 C 11.831736 11.212129 5.702387 13.139251 12.575112 32 H 2.737904 3.859552 4.307549 3.970053 4.827136 33 H 4.140081 4.492504 3.633529 5.471903 5.749080 34 H 2.893321 4.121859 4.800256 4.169340 5.116343 35 H 4.550016 3.846052 4.098694 5.568025 4.993847 36 H 3.346525 3.010270 5.347812 4.128531 3.849186 37 H 4.527166 4.637220 4.296692 5.489199 5.580191 38 H 4.022760 2.899189 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657858 1.083444 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716389 4.803305 7.103987 4.406794 5.371736 43 H 7.581783 8.340962 2.220628 8.923817 9.593776 44 H 5.799102 4.891735 7.954062 6.368647 5.532801 45 H 9.238799 9.539169 2.745818 10.610348 10.881950 46 H 7.395911 6.665410 2.671193 8.646785 8.018328 47 H 11.250408 11.179494 4.655669 12.619089 12.558311 48 H 9.814909 8.872325 4.630205 11.040488 10.194982 21 22 23 24 25 21 C 0.000000 22 C 6.876624 0.000000 23 C 5.078409 8.855043 0.000000 24 C 7.826041 2.538496 9.812604 0.000000 25 C 2.091106 7.662505 5.632854 7.949340 0.000000 26 C 8.828430 3.025230 11.105837 1.403814 9.022529 27 C 8.041670 3.778206 9.785998 1.403238 7.817471 28 C 9.876145 4.409235 12.213817 2.425990 9.857298 29 C 9.176746 4.960038 11.021606 2.426899 8.762434 30 C 10.039385 5.218965 12.181368 2.803782 9.743201 31 C 11.268998 6.623842 13.453298 4.232318 10.823982 32 H 4.950246 4.211137 4.844963 5.688421 6.038123 33 H 3.197899 3.824621 6.131945 4.666700 3.871359 34 H 2.646679 4.615633 5.107841 6.067969 4.137770 35 H 6.411161 4.871919 5.726653 4.901796 6.528289 36 H 6.153641 5.781692 4.315387 6.398600 6.582583 37 H 7.009774 4.634399 5.932514 5.354955 7.593359 38 H 3.677003 5.670881 5.123914 5.636901 3.138652 39 H 4.687379 7.285901 3.372849 7.435452 4.275809 40 H 5.059316 8.515706 2.162761 9.990770 6.337129 41 H 5.779078 9.440014 2.145572 9.850987 5.538656 42 H 1.081144 6.945253 5.176465 8.215648 3.150730 43 H 7.614835 1.080596 9.826473 2.948715 8.470992 44 H 3.136871 8.480008 6.223237 8.510786 1.081498 45 H 8.942337 2.727343 11.341549 2.165877 9.362264 46 H 7.480012 4.044899 8.891477 2.147420 7.156115 47 H 10.703478 5.067722 13.198253 3.408812 10.743190 48 H 9.535138 5.902241 11.182577 3.410022 8.901974 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402085 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521069 8.394645 33 H 5.707900 5.028388 6.822364 6.262889 7.067375 34 H 7.066009 6.564352 8.294477 7.870244 8.655812 35 H 6.256895 4.668124 7.194354 5.858237 7.028482 36 H 7.707906 6.349578 8.765011 7.592233 8.719495 37 H 6.543167 5.512402 7.634142 6.767506 7.736740 38 H 6.934121 5.335521 7.797965 6.411027 7.574432 39 H 8.812253 7.056641 9.703347 8.133885 9.406233 40 H 11.149393 10.264016 12.389979 11.596274 12.600469 41 H 11.223364 9.518536 12.161468 10.600368 11.882893 42 H 9.150940 8.588482 10.278345 9.779215 10.570162 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581268 8.231480 10.303979 9.056204 10.066772 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387539 3.251302 0.000000 34 H 10.019321 2.606008 1.778809 0.000000 35 H 8.269328 3.059451 4.267546 4.749931 0.000000 36 H 9.998141 2.496626 4.717017 4.526608 1.776005 37 H 9.044144 2.473664 4.855107 4.877537 1.774104 38 H 8.744771 4.034321 2.601601 3.461029 3.493571 39 H 10.556968 4.320254 4.530259 4.581014 3.546727 40 H 13.959468 4.494257 6.149639 4.650775 6.436847 41 H 13.029534 5.807210 6.601971 6.115736 5.556067 42 H 11.845536 4.914972 3.579817 2.546501 6.846849 43 H 6.634569 5.142898 4.666853 5.398415 5.927477 44 H 11.051152 6.969049 4.766479 5.190001 7.122779 45 H 4.580783 6.844821 5.863106 7.048841 6.739127 46 H 4.596370 5.574222 4.595110 6.094986 3.779660 47 H 2.676302 8.956378 7.684076 9.112670 8.223839 48 H 2.676192 8.049177 6.786357 8.418551 6.057678 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990874 4.822596 0.000000 39 H 3.173007 4.713258 2.411310 0.000000 40 H 4.929326 6.131446 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300651 42 H 6.420070 7.187047 4.508346 5.357638 4.703166 43 H 6.815525 5.592645 6.667320 8.347177 9.355425 44 H 7.266690 8.339097 3.662642 4.659942 7.155294 45 H 8.033960 6.786171 7.429847 9.305692 11.177195 46 H 5.498462 4.863139 4.476420 6.057137 9.519935 47 H 9.759731 8.564844 8.809371 10.753033 13.285382 48 H 7.824513 7.156693 6.530133 8.121827 11.946798 41 42 43 44 45 41 H 0.000000 42 H 6.242896 0.000000 43 H 10.485542 7.610394 0.000000 44 H 5.806054 4.167960 9.290764 0.000000 45 H 11.653410 9.142811 2.248905 10.002614 0.000000 46 H 8.511202 8.086937 4.799166 7.547078 4.298551 47 H 13.206587 11.058696 4.699851 11.195274 2.451375 48 H 10.553519 10.223915 6.348142 9.081455 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622688 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1790101210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 363 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000400 -0.000003122 -0.000002165 2 9 0.000000304 -0.000002297 -0.000000826 3 9 -0.000000178 0.000001454 -0.000000246 4 8 -0.000000176 0.000001500 0.000000598 5 7 0.000000141 -0.000001103 0.000002965 6 7 0.000000053 -0.000000203 -0.000001323 7 7 -0.000000181 0.000000289 0.000003770 8 7 0.000000060 -0.000001033 0.000005138 9 7 -0.000000356 0.000002369 0.000000049 10 6 -0.000000013 0.000000008 0.000000128 11 6 0.000000067 -0.000000295 -0.000001687 12 6 0.000000093 -0.000001310 0.000001304 13 6 -0.000000075 0.000000453 -0.000000073 14 6 -0.000000027 0.000001096 -0.000002850 15 6 0.000000217 -0.000001150 -0.000001626 16 6 0.000000100 -0.000000771 -0.000000373 17 6 -0.000000187 0.000001991 0.000000377 18 6 0.000000175 -0.000001216 -0.000001440 19 6 0.000000106 -0.000000442 -0.000000512 20 6 -0.000000325 0.000002365 0.000000243 21 6 0.000000092 -0.000001838 0.000003732 22 6 0.000000446 -0.000002849 -0.000001870 23 6 -0.000000122 0.000001147 -0.000000192 24 6 0.000000101 -0.000000488 -0.000001106 25 6 -0.000000385 0.000000326 0.000005241 26 6 0.000000167 -0.000001392 -0.000001283 27 6 -0.000000155 0.000001213 -0.000000754 28 6 0.000000075 -0.000000698 -0.000000885 29 6 -0.000000307 0.000001957 -0.000000441 30 6 -0.000000132 0.000000999 -0.000000482 31 6 0.000000074 0.000001867 -0.000000356 32 1 0.000000216 -0.000001345 -0.000002137 33 1 0.000000116 -0.000001499 0.000001425 34 1 0.000000260 -0.000002506 0.000000872 35 1 -0.000000157 0.000002086 -0.000002442 36 1 -0.000000100 0.000001591 -0.000002925 37 1 0.000000055 0.000000729 -0.000004105 38 1 -0.000000247 0.000001543 0.000001804 39 1 -0.000000355 0.000002950 0.000000632 40 1 0.000000189 -0.000001414 -0.000000860 41 1 -0.000000436 0.000003602 0.000000508 42 1 0.000000226 -0.000003027 0.000003464 43 1 0.000000516 -0.000003833 -0.000002004 44 1 -0.000000336 0.000001177 0.000006084 45 1 0.000000366 -0.000002699 -0.000001552 46 1 -0.000000212 0.000001930 -0.000000627 47 1 0.000000212 -0.000001386 -0.000001048 48 1 -0.000000364 0.000003272 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 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 0.000000041 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= 4.37D-11 DEPred=-1.22D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.48777171D-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: 0.25634 0.74366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004218 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 -0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 -0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 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-0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.870588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712712 2.562060 2 9 0 -3.569347 -1.145714 1.730538 3 9 0 -7.009916 -1.112725 -1.440176 4 8 0 -0.873815 0.292692 -1.257329 5 7 0 -2.132560 2.040587 0.733026 6 7 0 1.550753 -1.017043 0.228923 7 7 0 -1.825370 2.744014 -0.379301 8 7 0 -3.487094 3.761020 0.754721 9 7 0 8.663327 0.924540 -1.671496 10 6 0 -1.561681 -0.208903 -0.138294 11 6 0 -0.886403 -1.561303 0.255639 12 6 0 -1.439522 0.801501 1.027115 13 6 0 -3.038333 -0.457155 -0.476493 14 6 0 -0.805044 -2.512137 -0.941747 15 6 0 0.478818 -1.382249 0.865502 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519360 -0.240503 -1.770141 18 6 0 2.652608 -0.967573 1.054377 19 6 0 -5.304028 -1.136682 0.169132 20 6 0 -4.850816 -0.454923 -2.114221 21 6 0 -3.124133 2.658672 1.393073 22 6 0 2.404561 -1.314494 2.360304 23 6 0 -5.722119 -0.899998 -1.132123 24 6 0 3.949586 -0.565400 0.490619 25 6 0 -2.667981 3.763307 -0.322862 26 6 0 5.112983 -0.515815 1.274675 27 6 0 4.036580 -0.219748 -0.866596 28 6 0 6.325377 -0.133903 0.724830 29 6 0 5.244014 0.163761 -1.428396 30 6 0 6.398415 0.209054 -0.633947 31 6 0 7.646701 0.603386 -1.205786 32 1 0 -1.526325 -2.011768 1.020297 33 1 0 -0.381746 1.026960 1.184773 34 1 0 -1.860924 0.400212 1.948568 35 1 0 -0.152375 -2.098501 -1.711914 36 1 0 -1.796670 -2.676626 -1.370941 37 1 0 -0.403203 -3.478137 -0.625113 38 1 0 -1.073603 1.247774 -1.313408 39 1 0 -2.815778 0.099182 -2.521704 40 1 0 -5.988854 -1.485968 0.932586 41 1 0 -5.210549 -0.283229 -3.122442 42 1 0 -3.537379 2.281082 2.318020 43 1 0 3.087669 -1.359720 3.196369 44 1 0 -2.682487 4.530210 -1.085284 45 1 0 5.078453 -0.778223 2.326753 46 1 0 3.139413 -0.256304 -1.473939 47 1 0 7.217705 -0.099698 1.340628 48 1 0 5.299206 0.428926 -2.478907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074696 3.634819 6.201192 2.932761 0.000000 6 N 2.562362 5.337306 8.722391 3.130956 4.813525 7 N 5.929263 4.756350 6.548237 2.772250 1.351460 8 N 7.155208 5.003502 6.401660 4.786112 2.189777 9 N 9.352502 12.864606 15.806786 9.567019 11.116585 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671445 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023483 4.307279 16 C 5.229546 1.352045 3.591979 3.738472 3.485144 17 C 6.259292 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661283 19 C 6.536954 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845186 6.111468 4.205523 1.341979 22 C 1.711924 6.009382 10.154641 5.139851 5.872825 23 C 7.497999 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642546 11.141733 5.201620 6.621362 25 C 7.071415 5.396981 6.623932 4.017142 2.090296 26 C 4.702048 8.717077 12.437499 6.550304 7.702368 27 C 4.977345 8.090281 11.097363 4.952499 6.762115 28 C 6.077176 9.997038 13.545308 7.479259 8.732994 29 C 6.294781 9.453513 12.320241 6.121578 7.912526 30 C 6.766916 10.333560 13.497424 7.299379 8.831799 31 C 8.191442 11.725233 14.758604 8.526335 10.072661 32 H 2.767060 2.329899 6.077168 3.305130 4.107509 33 H 3.269220 3.896045 7.443201 2.597141 2.072888 34 H 3.415771 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943073 6.933358 2.538686 5.199126 36 H 4.784627 3.886547 5.443208 3.111498 5.176061 37 H 3.822169 4.584076 7.064571 3.852314 5.940668 38 H 5.207308 4.606857 6.389666 0.977364 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850858 40 H 6.938582 2.570314 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865797 3.476937 6.140071 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185406 6.699324 44 H 8.004497 6.397772 7.120063 4.610580 3.131596 45 H 4.432606 8.676115 12.666109 7.030078 7.904706 46 H 4.910274 7.487802 10.185454 4.056392 6.159554 47 H 6.775011 10.844661 14.532181 8.507412 9.611319 48 H 7.118726 9.942342 12.448700 6.294204 8.255006 6 7 8 9 10 6 N 0.000000 7 N 5.090550 0.000000 8 N 6.963207 2.254247 0.000000 9 N 7.613806 10.723480 12.710817 0.000000 10 C 3.236540 2.974447 4.501664 10.401260 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589702 2.429041 3.609086 10.457782 1.547261 13 C 4.676623 3.424648 4.417044 11.843393 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317972 4.703921 12.941583 2.577641 17 C 5.505027 3.702888 4.731613 12.238665 2.548810 18 C 1.377645 5.990292 7.755341 6.865801 4.445029 19 C 6.856086 5.240385 5.256582 14.238102 3.867873 20 C 6.840058 4.732491 5.278707 13.591578 3.844895 21 C 6.059760 2.198949 1.324540 12.302155 3.606844 22 C 2.315221 6.470645 7.940425 7.774370 4.816264 23 C 7.400056 5.387970 5.502783 14.510718 4.332961 24 C 2.454967 6.712608 8.607664 5.395741 5.558479 25 C 6.399526 1.323683 1.353564 11.759080 4.127519 26 C 3.746239 7.842376 9.618887 4.833165 6.829482 27 C 2.831108 6.586638 8.664921 4.833637 5.645447 28 C 4.880870 8.714138 10.557268 3.511223 7.934501 29 C 4.216773 7.598322 9.692188 3.511351 6.936911 30 C 5.074218 8.609386 10.595666 2.591959 7.986457 31 C 6.468753 9.746051 11.737787 1.163423 9.305572 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485890 2.161044 34 H 4.074964 3.303581 3.919787 11.141797 2.194438 35 H 2.799473 5.293838 7.179041 9.319711 2.834255 36 H 4.064360 5.510673 6.987078 11.066628 2.768446 37 H 3.256425 6.387343 7.988725 10.133136 3.502421 38 H 3.794131 1.917406 4.051975 9.748873 1.934172 39 H 5.280010 3.544846 4.959303 11.540101 2.710778 40 H 7.586878 6.078519 5.815611 15.075749 4.730490 41 H 7.581909 5.305512 5.861625 14.001728 4.714329 42 H 6.413349 3.228129 2.153288 12.907892 4.017074 43 H 3.359356 7.332395 8.683958 7.746090 5.836165 44 H 7.100668 2.103225 2.150503 11.919396 4.961067 45 H 4.111276 8.209243 9.820621 5.633535 7.105770 46 H 2.449960 5.903323 8.063276 5.652172 4.887380 47 H 5.847371 9.634421 11.394786 3.494535 8.903750 48 H 4.845005 7.779947 9.937720 3.494976 7.277161 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439542 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585583 7.055355 5.333663 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688194 8.337504 6.627282 4.732190 27 C 5.224456 5.883603 7.089636 5.357426 4.124226 28 C 7.366640 7.826878 9.445991 7.699116 5.980001 29 C 6.587399 7.148839 8.359960 6.632372 5.509919 30 C 7.549444 8.033890 9.461546 7.706455 6.310486 31 C 8.923873 9.358662 10.762276 9.011559 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107333 33 H 2.795903 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092924 3.427759 5.606963 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408329 5.626689 43 H 4.947907 5.465529 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036970 7.289721 6.982591 45 H 6.362566 6.831442 8.593224 6.950187 4.863821 46 H 4.571833 5.323615 6.260974 4.575014 3.717459 47 H 8.306026 8.709652 10.421901 8.682949 6.876285 48 H 7.049859 7.605358 8.620288 6.947991 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782933 4.308984 6.828990 4.544742 4.997702 22 C 6.662970 7.301156 1.373800 8.015934 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810362 1.470278 9.276804 9.178479 25 C 4.912886 4.341653 7.251667 5.585757 5.076140 26 C 9.126870 9.157732 2.511187 10.493894 10.524524 27 C 8.144118 7.609800 2.482893 9.442481 8.977621 28 C 10.326909 10.156530 3.780587 11.685779 11.535621 29 C 9.465717 8.779348 3.762906 10.747299 10.136997 30 C 10.484853 9.992763 4.273870 11.806909 11.365618 31 C 11.831723 11.212117 5.702387 13.139240 12.575103 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893320 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846055 4.098695 5.568030 4.993850 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803308 7.103977 4.406798 5.371741 43 H 7.581783 8.340966 2.220628 8.923816 9.593778 44 H 5.799102 4.891736 7.954056 6.368649 5.532803 45 H 9.238813 9.539187 2.745819 10.610360 10.881965 46 H 7.395880 6.665377 2.671192 8.646759 8.018303 47 H 11.250414 11.179503 4.655670 12.619094 12.558319 48 H 9.814879 8.872294 4.630204 11.040463 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078413 8.855043 0.000000 24 C 7.826018 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632857 7.949318 0.000000 26 C 8.828446 3.025232 11.105842 1.403814 9.022550 27 C 8.041593 3.778206 9.785983 1.403238 7.817385 28 C 9.876146 4.409237 12.213818 2.425990 9.857302 29 C 9.176663 4.960038 11.021590 2.426899 8.762340 30 C 10.039341 5.218966 12.181360 2.803782 9.743153 31 C 11.268946 6.623843 13.453288 4.232318 10.823924 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824630 6.131946 4.666680 3.871360 34 H 2.646680 4.615637 5.107841 6.067953 4.137770 35 H 6.411161 4.871914 5.726658 4.901800 6.528287 36 H 6.153644 5.781689 4.315390 6.398604 6.582582 37 H 7.009775 4.634393 5.932515 5.354966 7.593358 38 H 3.677002 5.670891 5.123914 5.636891 3.138651 39 H 4.687382 7.285906 3.372849 7.435450 4.275811 40 H 5.059319 8.515704 2.162760 9.990765 6.337131 41 H 5.779082 9.440017 2.145572 9.850985 5.538660 42 H 1.081144 6.945258 5.176470 8.215625 3.150730 43 H 7.614843 1.080596 9.826473 2.948716 8.471004 44 H 3.136871 8.480018 6.223240 8.510765 1.081498 45 H 8.942395 2.727345 11.341562 2.165877 9.362329 46 H 7.479897 4.044897 8.891453 2.147419 7.155983 47 H 10.703503 5.067724 13.198259 3.408812 10.743221 48 H 9.535022 5.902241 11.182553 3.410022 8.901837 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394645 33 H 5.707914 5.028320 6.822365 6.262822 7.067341 34 H 7.066018 6.564301 8.294477 7.870193 8.655785 35 H 6.256885 4.668150 7.194348 5.858261 7.028491 36 H 7.707898 6.349599 8.765007 7.592254 8.719503 37 H 6.543153 5.512447 7.634136 6.767550 7.736760 38 H 6.934137 5.335469 7.797971 6.410974 7.574408 39 H 8.812262 7.056622 9.703352 8.133864 9.406225 40 H 11.149395 10.264000 12.389978 11.596257 12.600459 41 H 11.223371 9.518522 12.161472 10.600353 11.882887 42 H 9.150954 8.588410 10.278345 9.779138 10.570119 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581290 8.231391 10.303984 9.056104 10.066722 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387500 3.251304 0.000000 34 H 10.019290 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267542 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526610 1.776005 37 H 9.044167 2.473664 4.855105 4.877537 1.774104 38 H 8.744743 4.034321 2.601601 3.461029 3.493569 39 H 10.556957 4.320251 4.530260 4.581014 3.546728 40 H 13.959456 4.494255 6.149639 4.650774 6.436852 41 H 13.029526 5.807207 6.601972 6.115736 5.556071 42 H 11.845486 4.914975 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666863 5.398420 5.927472 44 H 11.051091 6.969050 4.766480 5.190001 7.122776 45 H 4.580783 6.844819 5.863155 7.048878 6.739105 46 H 4.596370 5.574224 4.595006 6.094911 3.779708 47 H 2.676302 8.956376 7.684095 9.112684 8.223826 48 H 2.676193 8.049179 6.786267 8.418481 6.057715 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713256 2.411311 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187050 4.508346 5.357641 4.703171 43 H 6.815521 5.592638 6.667331 8.347182 9.355423 44 H 7.266688 8.339095 3.662640 4.659944 7.155295 45 H 8.033940 6.786133 7.429888 9.305711 11.177205 46 H 5.498498 4.863213 4.476330 6.057102 9.519911 47 H 9.759719 8.564825 8.809391 10.753044 13.285385 48 H 7.824545 7.156756 6.530054 8.121794 11.946774 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.485544 7.610401 0.000000 44 H 5.806057 4.167960 9.290777 0.000000 45 H 11.653425 9.142865 2.248909 10.002682 0.000000 46 H 8.511179 8.086831 4.799165 7.546940 4.298550 47 H 13.206596 11.058718 4.699854 11.195307 2.451375 48 H 10.553495 10.223807 6.348142 9.081308 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796234070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000000 0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3040 1660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000389 -0.000003157 -0.000002062 2 9 0.000000323 -0.000002318 -0.000000694 3 9 -0.000000136 0.000001462 -0.000000241 4 8 -0.000000168 0.000001450 0.000000593 5 7 -0.000000255 -0.000000935 0.000003264 6 7 0.000000158 -0.000000246 -0.000001318 7 7 0.000000015 0.000000433 0.000003472 8 7 0.000000006 -0.000001387 0.000005504 9 7 -0.000000366 0.000002346 0.000000051 10 6 -0.000000006 0.000000021 0.000000092 11 6 0.000000031 -0.000000353 -0.000001736 12 6 0.000000176 -0.000001470 0.000001302 13 6 -0.000000032 0.000000466 -0.000000039 14 6 -0.000000021 0.000001107 -0.000002867 15 6 0.000000243 -0.000001076 -0.000001663 16 6 0.000000023 -0.000000751 -0.000000528 17 6 -0.000000238 0.000002005 0.000000338 18 6 0.000000134 -0.000001176 -0.000001560 19 6 0.000000066 -0.000000451 -0.000000546 20 6 -0.000000305 0.000002367 0.000000272 21 6 -0.000000006 -0.000001759 0.000003804 22 6 0.000000425 -0.000002841 -0.000001842 23 6 -0.000000124 0.000001129 -0.000000149 24 6 0.000000113 -0.000000450 -0.000001182 25 6 -0.000000213 0.000000329 0.000005038 26 6 0.000000051 -0.000001399 -0.000001243 27 6 -0.000000124 0.000001173 -0.000000671 28 6 0.000000084 -0.000000696 -0.000000722 29 6 -0.000000454 0.000001886 -0.000000497 30 6 -0.000000239 0.000000994 -0.000000557 31 6 0.000000243 0.000001927 -0.000000424 32 1 0.000000227 -0.000001347 -0.000002122 33 1 0.000000146 -0.000001484 0.000001430 34 1 0.000000258 -0.000002489 0.000000864 35 1 -0.000000167 0.000002076 -0.000002428 36 1 -0.000000083 0.000001592 -0.000002915 37 1 0.000000052 0.000000735 -0.000004105 38 1 -0.000000260 0.000001583 0.000001811 39 1 -0.000000356 0.000002966 0.000000641 40 1 0.000000206 -0.000001419 -0.000000863 41 1 -0.000000438 0.000003608 0.000000507 42 1 0.000000304 -0.000002974 0.000003296 43 1 0.000000518 -0.000003832 -0.000001991 44 1 -0.000000336 0.000001210 0.000006056 45 1 0.000000379 -0.000002644 -0.000001569 46 1 -0.000000163 0.000001898 -0.000000631 47 1 0.000000257 -0.000001342 -0.000001020 48 1 -0.000000332 0.000003235 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000060 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= -8.50D-11 DEPred=-2.87D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.93209592D-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: 0.42750 0.57250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002047 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.031247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712720 2.562052 2 9 0 -3.569344 -1.145718 1.730536 3 9 0 -7.009919 -1.112718 -1.440171 4 8 0 -0.873817 0.292696 -1.257331 5 7 0 -2.132559 2.040585 0.733032 6 7 0 1.550753 -1.017044 0.228918 7 7 0 -1.825373 2.744014 -0.379295 8 7 0 -3.487091 3.761018 0.754737 9 7 0 8.663332 0.924536 -1.671490 10 6 0 -1.561682 -0.208903 -0.138296 11 6 0 -0.886403 -1.561305 0.255631 12 6 0 -1.439520 0.801498 1.027115 13 6 0 -3.038334 -0.457154 -0.476494 14 6 0 -0.805045 -2.512133 -0.941759 15 6 0 0.478817 -1.382252 0.865495 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519363 -0.240497 -1.770140 18 6 0 2.652607 -0.967574 1.054373 19 6 0 -5.304028 -1.136680 0.169134 20 6 0 -4.850820 -0.454916 -2.114219 21 6 0 -3.124129 2.658668 1.393084 22 6 0 2.404560 -1.314500 2.360298 23 6 0 -5.722122 -0.899993 -1.132121 24 6 0 3.949586 -0.565401 0.490618 25 6 0 -2.667984 3.763307 -0.322850 26 6 0 5.112973 -0.515777 1.274684 27 6 0 4.036590 -0.219786 -0.866607 28 6 0 6.325369 -0.133867 0.724841 29 6 0 5.244025 0.163722 -1.428405 30 6 0 6.398418 0.209052 -0.633945 31 6 0 7.646705 0.603383 -1.205782 32 1 0 -1.526325 -2.011772 1.020288 33 1 0 -0.381744 1.026956 1.184771 34 1 0 -1.860919 0.400206 1.948568 35 1 0 -0.152376 -2.098495 -1.711924 36 1 0 -1.796670 -2.676620 -1.370953 37 1 0 -0.403204 -3.478135 -0.625128 38 1 0 -1.073606 1.247777 -1.313407 39 1 0 -2.815782 0.099188 -2.521703 40 1 0 -5.988854 -1.485967 0.932588 41 1 0 -5.210554 -0.283219 -3.122439 42 1 0 -3.537371 2.281076 2.318031 43 1 0 3.087668 -1.359731 3.196363 44 1 0 -2.682493 4.530212 -1.085270 45 1 0 5.078435 -0.778152 2.326771 46 1 0 3.139430 -0.256370 -1.473958 47 1 0 7.217690 -0.099631 1.340649 48 1 0 5.299226 0.428858 -2.478923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074693 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813524 7 N 5.929263 4.756347 6.548233 2.772250 1.351461 8 N 7.155204 5.003500 6.401659 4.786113 2.189776 9 N 9.352502 12.864607 15.806793 9.567025 11.116589 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229543 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660827 21 C 5.958091 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139852 5.872822 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642544 11.141734 5.201622 6.621360 25 C 7.071414 5.396978 6.623928 4.017142 2.090296 26 C 4.702048 8.717067 12.437495 6.550297 7.702344 27 C 4.977345 8.090286 11.097371 4.952514 6.762138 28 C 6.077176 9.997030 13.545307 7.479254 8.732975 29 C 6.294782 9.453519 12.320250 6.121592 7.912547 30 C 6.766916 10.333559 13.497428 7.299384 8.831800 31 C 8.191442 11.725233 14.758610 8.526340 10.072663 32 H 2.767059 2.329899 6.077167 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597140 2.072888 34 H 3.415766 2.314332 6.347022 3.356146 2.059651 35 H 4.385583 4.943075 6.933362 2.538686 5.199126 36 H 4.784628 3.886550 5.443210 3.111496 5.176060 37 H 3.822170 4.584077 7.064572 3.852313 5.940668 38 H 5.207309 4.606856 6.389665 0.977365 2.436768 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865791 3.476937 6.140074 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185408 6.699322 44 H 8.004497 6.397769 7.120058 4.610581 3.131596 45 H 4.432604 8.676098 12.666100 7.030064 7.904664 46 H 4.910275 7.487815 10.185468 4.056421 6.159600 47 H 6.775011 10.844649 14.532176 8.507403 9.611288 48 H 7.118726 9.942352 12.448714 6.294226 8.255043 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963207 2.254247 0.000000 9 N 7.613807 10.723489 12.710822 0.000000 10 C 3.236540 2.974447 4.501665 10.401263 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589701 2.429041 3.609086 10.457783 1.547261 13 C 4.676623 3.424646 4.417045 11.843398 1.535092 14 C 3.025815 5.383727 7.030213 10.099176 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317969 4.703920 12.941586 2.577641 17 C 5.505029 3.702886 4.731614 12.238672 2.548810 18 C 1.377645 5.990292 7.755338 6.865801 4.445028 19 C 6.856086 5.240382 5.256580 14.238106 3.867873 20 C 6.840060 4.732488 5.278708 13.591585 3.844895 21 C 6.059758 2.198949 1.324540 12.302157 3.606845 22 C 2.315221 6.470645 7.940420 7.774370 4.816263 23 C 7.400057 5.387966 5.502782 14.510724 4.332961 24 C 2.454968 6.712609 8.607661 5.395741 5.558479 25 C 6.399527 1.323683 1.353564 11.759089 4.127519 26 C 3.746239 7.842355 9.618858 4.833166 6.829473 27 C 2.831109 6.586668 8.664948 4.833638 5.645458 28 C 4.880871 8.714122 10.557244 3.511224 7.934495 29 C 4.216774 7.598350 9.692215 3.511352 6.936921 30 C 5.074218 8.609391 10.595668 2.591960 7.986459 31 C 6.468754 9.746058 11.737790 1.163423 9.305575 32 H 3.329288 4.966464 6.102477 10.940598 2.143339 33 H 2.970882 2.734713 4.159713 9.485890 2.161044 34 H 4.074961 3.303581 3.919787 11.141796 2.194439 35 H 2.799473 5.293838 7.179042 9.319713 2.834256 36 H 4.064361 5.510671 6.987079 11.066630 2.768446 37 H 3.256426 6.387342 7.988725 10.133137 3.502421 38 H 3.794133 1.917406 4.051976 9.748881 1.934172 39 H 5.280012 3.544846 4.959306 11.540109 2.710778 40 H 7.586878 6.078515 5.815608 15.075752 4.730490 41 H 7.581911 5.305510 5.861627 14.001737 4.714329 42 H 6.413346 3.228129 2.153288 12.907891 4.017075 43 H 3.359356 7.332396 8.683955 7.746089 5.836164 44 H 7.100670 2.103225 2.150503 11.919408 4.961067 45 H 4.111276 8.209203 9.820570 5.633536 7.105755 46 H 2.449960 5.903377 8.063329 5.652172 4.887402 47 H 5.847372 9.634392 11.394746 3.494536 8.903740 48 H 4.845005 7.779993 9.937767 3.494976 7.277178 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749408 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586041 6.197381 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585580 7.055356 5.333665 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688174 8.337498 6.627292 4.732190 27 C 5.224457 5.883620 7.089646 5.357418 4.124227 28 C 7.366641 7.826863 9.445986 7.699124 5.980001 29 C 6.587401 7.148854 8.359969 6.632365 5.509920 30 C 7.549445 8.033889 9.461548 7.706456 6.310486 31 C 8.923875 9.358663 10.762280 9.011561 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034234 42 H 5.103432 2.873429 3.944149 6.408330 5.626687 43 H 4.947907 5.465526 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831408 8.593211 6.950202 4.863820 46 H 4.571834 5.323649 6.260992 4.574996 3.717460 47 H 8.306027 8.709628 10.421893 8.682961 6.876285 48 H 7.049861 7.605384 8.620304 6.947979 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828985 4.544742 4.997704 22 C 6.662967 7.301155 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810364 1.470278 9.276803 9.178481 25 C 4.912883 4.341652 7.251666 5.585754 5.076138 26 C 9.126862 9.157727 2.511187 10.493888 10.524521 27 C 8.144125 7.609811 2.482893 9.442489 8.977631 28 C 10.326903 10.156528 3.780587 11.685774 11.535620 29 C 9.465725 8.779359 3.762906 10.747306 10.137008 30 C 10.484854 9.992768 4.273870 11.806912 11.365624 31 C 11.831725 11.212124 5.702388 13.139243 12.575110 32 H 2.737901 3.859547 4.307549 3.970049 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846056 4.098696 5.568033 4.993853 36 H 3.346533 3.010268 5.347814 4.128540 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103970 4.406801 5.371745 43 H 7.581780 8.340965 2.220628 8.923813 9.593777 44 H 5.799099 4.891734 7.954056 6.368645 5.532800 45 H 9.238800 9.539176 2.745818 10.610348 10.881956 46 H 7.395895 6.665396 2.671192 8.646773 8.018320 47 H 11.250405 11.179497 4.655670 12.619086 12.558314 48 H 9.814892 8.872312 4.630204 11.040475 10.194973 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078414 8.855041 0.000000 24 C 7.826014 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632854 7.949318 0.000000 26 C 8.828418 3.025231 11.105837 1.403814 9.022525 27 C 8.041616 3.778206 9.785991 1.403238 7.817416 28 C 9.876123 4.409236 12.213816 2.425990 9.857282 29 C 9.176685 4.960038 11.021599 2.426899 8.762371 30 C 10.039340 5.218966 12.181364 2.803782 9.743158 31 C 11.268947 6.623843 13.453293 4.232318 10.823932 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824627 6.131946 4.666676 3.871360 34 H 2.646680 4.615631 5.107841 6.067948 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634395 5.932516 5.354968 7.593357 38 H 3.677003 5.670892 5.123912 5.636894 3.138651 39 H 4.687385 7.285906 3.372849 7.435453 4.275812 40 H 5.059319 8.515700 2.162760 9.990764 6.337127 41 H 5.779084 9.440017 2.145572 9.850988 5.538658 42 H 1.081144 6.945250 5.176474 8.215619 3.150730 43 H 7.614838 1.080596 9.826471 2.948715 8.471004 44 H 3.136871 8.480018 6.223235 8.510767 1.081498 45 H 8.942346 2.727343 11.341552 2.165877 9.362283 46 H 7.479943 4.044898 8.891468 2.147419 7.156040 47 H 10.703465 5.067723 13.198253 3.408812 10.743187 48 H 9.535061 5.902241 11.182567 3.410022 8.901889 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707892 5.028338 6.822346 6.262838 7.067339 34 H 7.065998 6.564314 8.294460 7.870204 8.655782 35 H 6.256894 4.668141 7.194356 5.858255 7.028492 36 H 7.707906 6.349593 8.765014 7.592249 8.719504 37 H 6.543169 5.512433 7.634150 6.767538 7.736762 38 H 6.934126 5.335492 7.797963 6.410995 7.574415 39 H 8.812259 7.056634 9.703351 8.133877 9.406231 40 H 11.149388 10.264007 12.389972 11.596263 12.600460 41 H 11.223369 9.518533 12.161472 10.600365 11.882894 42 H 9.150925 8.588429 10.278320 9.779156 10.570116 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581267 8.231425 10.303965 9.056139 10.066729 45 H 1.084859 3.405125 2.129818 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387500 3.251305 0.000000 34 H 10.019288 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267540 4.749929 0.000000 36 H 9.998152 2.496627 4.717014 4.526611 1.776005 37 H 9.044169 2.473664 4.855104 4.877537 1.774104 38 H 8.744750 4.034321 2.601602 3.461029 3.493568 39 H 10.556965 4.320249 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650775 6.436855 41 H 13.029534 5.807205 6.601972 6.115737 5.556074 42 H 11.845484 4.914976 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666861 5.398415 5.927473 44 H 11.051101 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863116 7.048844 6.739120 46 H 4.596370 5.574223 4.595045 6.094938 3.779688 47 H 2.676302 8.956378 7.684067 9.112659 8.223838 48 H 2.676193 8.049179 6.786294 8.418502 6.057702 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767692 2.498410 4.300650 42 H 6.420078 7.187051 4.508347 5.357645 4.703173 43 H 6.815522 5.592639 6.667333 8.347182 9.355419 44 H 7.266686 8.339095 3.662641 4.659944 7.155291 45 H 8.033954 6.786161 7.429865 9.305702 11.177192 46 H 5.498483 4.863182 4.476373 6.057124 9.519923 47 H 9.759731 8.564846 8.809376 10.753039 13.285376 48 H 7.824534 7.156735 6.530087 8.121814 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485544 7.610393 0.000000 44 H 5.806054 4.167960 9.290778 0.000000 45 H 11.653418 9.142815 2.248906 10.002637 0.000000 46 H 8.511196 8.086872 4.799165 7.547001 4.298550 47 H 13.206593 11.058679 4.699852 11.195273 2.451375 48 H 10.553513 10.223841 6.348142 9.081365 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795948981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2739 1988. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000470 -0.000003150 -0.000002104 2 9 0.000000277 -0.000002295 -0.000000807 3 9 -0.000000175 0.000001460 -0.000000256 4 8 -0.000000210 0.000001497 0.000000594 5 7 0.000000131 -0.000001068 0.000002794 6 7 0.000000033 -0.000000267 -0.000001388 7 7 -0.000000252 0.000000346 0.000003888 8 7 -0.000000099 -0.000000961 0.000005122 9 7 -0.000000280 0.000002390 0.000000017 10 6 -0.000000007 0.000000115 0.000000105 11 6 0.000000135 -0.000000391 -0.000001656 12 6 0.000000089 -0.000001299 0.000001316 13 6 -0.000000058 0.000000411 0.000000015 14 6 -0.000000033 0.000001102 -0.000002860 15 6 0.000000134 -0.000001041 -0.000001657 16 6 0.000000146 -0.000000749 -0.000000423 17 6 -0.000000250 0.000002016 0.000000316 18 6 0.000000232 -0.000001221 -0.000001393 19 6 0.000000057 -0.000000456 -0.000000516 20 6 -0.000000266 0.000002385 0.000000231 21 6 0.000000156 -0.000001910 0.000003831 22 6 0.000000370 -0.000002825 -0.000001849 23 6 -0.000000132 0.000001121 -0.000000164 24 6 0.000000088 -0.000000470 -0.000001118 25 6 -0.000000178 0.000000223 0.000005172 26 6 0.000000252 -0.000001374 -0.000001268 27 6 -0.000000124 0.000001206 -0.000000719 28 6 0.000000109 -0.000000654 -0.000000982 29 6 -0.000000170 0.000001973 -0.000000464 30 6 -0.000000121 0.000001002 -0.000000468 31 6 -0.000000215 0.000001762 -0.000000237 32 1 0.000000236 -0.000001346 -0.000002149 33 1 0.000000109 -0.000001507 0.000001437 34 1 0.000000267 -0.000002495 0.000000866 35 1 -0.000000160 0.000002069 -0.000002449 36 1 -0.000000086 0.000001582 -0.000002925 37 1 0.000000055 0.000000720 -0.000004109 38 1 -0.000000225 0.000001538 0.000001797 39 1 -0.000000373 0.000002962 0.000000638 40 1 0.000000190 -0.000001421 -0.000000851 41 1 -0.000000436 0.000003600 0.000000513 42 1 0.000000200 -0.000003055 0.000003508 43 1 0.000000503 -0.000003833 -0.000002010 44 1 -0.000000347 0.000001199 0.000006079 45 1 0.000000366 -0.000002694 -0.000001583 46 1 -0.000000215 0.000001934 -0.000000665 47 1 0.000000182 -0.000001389 -0.000001057 48 1 -0.000000376 0.000003258 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000024 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= 3.55D-11 DEPred=-2.03D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.67501452D-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: 0.68361 0.31639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 -0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 -0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A80 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 0.00000 0.00000 0.00715 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00000 3.12096 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 0.00000 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1.01948 D60 -3.11784 0.00000 -0.00000 -0.00000 -0.00000 -3.11784 D61 1.06204 0.00000 -0.00000 -0.00000 -0.00000 1.06204 D62 -1.02573 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 D64 -1.24649 0.00000 -0.00000 -0.00000 -0.00000 -1.24649 D65 -2.17325 0.00000 0.00000 -0.00000 -0.00000 -2.17325 D66 0.93699 0.00000 -0.00000 -0.00000 -0.00000 0.93699 D67 -0.11122 0.00000 0.00000 -0.00000 -0.00000 -0.11122 D68 2.99902 -0.00000 -0.00000 -0.00000 -0.00000 2.99902 D69 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00128 D70 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D74 0.00796 -0.00000 -0.00000 0.00000 -0.00000 0.00796 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12905 -0.00000 -0.00000 -0.00000 -0.00000 -3.12905 D77 -3.13846 -0.00000 -0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D86 3.13829 -0.00000 0.00000 -0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12381 0.00000 0.00001 0.00000 0.00001 -3.12380 D90 0.01806 0.00000 0.00001 0.00000 0.00001 0.01807 D91 0.01638 0.00000 0.00001 0.00000 0.00001 0.01639 D92 -3.12493 0.00000 0.00001 0.00000 0.00001 -3.12492 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D105 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.989746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712715 2.562055 2 9 0 -3.569345 -1.145718 1.730536 3 9 0 -7.009917 -1.112721 -1.440174 4 8 0 -0.873816 0.292696 -1.257329 5 7 0 -2.132560 2.040586 0.733031 6 7 0 1.550754 -1.017043 0.228920 7 7 0 -1.825373 2.744015 -0.379295 8 7 0 -3.487095 3.761018 0.754732 9 7 0 8.663332 0.924533 -1.671494 10 6 0 -1.561682 -0.208903 -0.138295 11 6 0 -0.886403 -1.561304 0.255634 12 6 0 -1.439522 0.801499 1.027116 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805044 -2.512133 -0.941755 15 6 0 0.478818 -1.382250 0.865497 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519362 -0.240499 -1.770141 18 6 0 2.652608 -0.967573 1.054374 19 6 0 -5.304028 -1.136681 0.169132 20 6 0 -4.850818 -0.454918 -2.114220 21 6 0 -3.124132 2.658668 1.393081 22 6 0 2.404561 -1.314496 2.360300 23 6 0 -5.722121 -0.899995 -1.132123 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667984 3.763307 -0.322853 26 6 0 5.112977 -0.515789 1.274681 27 6 0 4.036587 -0.219774 -0.866604 28 6 0 6.325372 -0.133879 0.724837 29 6 0 5.244022 0.163733 -1.428403 30 6 0 6.398418 0.209051 -0.633946 31 6 0 7.646705 0.603381 -1.205785 32 1 0 -1.526324 -2.011770 1.020291 33 1 0 -0.381746 1.026958 1.184773 34 1 0 -1.860922 0.400207 1.948569 35 1 0 -0.152375 -2.098496 -1.711920 36 1 0 -1.796670 -2.676622 -1.370949 37 1 0 -0.403202 -3.478134 -0.625123 38 1 0 -1.073605 1.247777 -1.313406 39 1 0 -2.815781 0.099187 -2.521703 40 1 0 -5.988854 -1.485969 0.932586 41 1 0 -5.210552 -0.283221 -3.122441 42 1 0 -3.537377 2.281076 2.318027 43 1 0 3.087668 -1.359725 3.196366 44 1 0 -2.682492 4.530212 -1.085273 45 1 0 5.078441 -0.778173 2.326765 46 1 0 3.139425 -0.256350 -1.473952 47 1 0 7.217695 -0.099653 1.340641 48 1 0 5.299220 0.428877 -2.478919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074693 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813526 7 N 5.929261 4.756348 6.548234 2.772250 1.351461 8 N 7.155204 5.003500 6.401658 4.786113 2.189776 9 N 9.352503 12.864608 15.806791 9.567024 11.116591 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400900 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958091 3.845185 6.111467 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139851 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141734 5.201621 6.621362 25 C 7.071413 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717072 12.437497 6.550299 7.702353 27 C 4.977345 8.090285 11.097369 4.952510 6.762133 28 C 6.077176 9.997034 13.545307 7.479256 8.732983 29 C 6.294782 9.453518 12.320247 6.121588 7.912543 30 C 6.766916 10.333561 13.497427 7.299383 8.831802 31 C 8.191442 11.725234 14.758608 8.526340 10.072666 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269218 3.896046 7.443200 2.597141 2.072888 34 H 3.415767 2.314332 6.347022 3.356147 2.059651 35 H 4.385584 4.943074 6.933360 2.538686 5.199127 36 H 4.784628 3.886548 5.443209 3.111497 5.176060 37 H 3.822171 4.584077 7.064572 3.852314 5.940668 38 H 5.207308 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865792 3.476936 6.140071 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185406 6.699322 44 H 8.004495 6.397770 7.120060 4.610581 3.131596 45 H 4.432605 8.676105 12.666103 7.030069 7.904678 46 H 4.910274 7.487812 10.185464 4.056413 6.159588 47 H 6.775011 10.844654 14.532178 8.507406 9.611300 48 H 7.118726 9.942350 12.448710 6.294220 8.255034 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963208 2.254247 0.000000 9 N 7.613807 10.723489 12.710825 0.000000 10 C 3.236540 2.974447 4.501664 10.401263 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589702 2.429041 3.609086 10.457786 1.547261 13 C 4.676623 3.424647 4.417044 11.843397 1.535092 14 C 3.025815 5.383728 7.030213 10.099175 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941586 2.577641 17 C 5.505028 3.702887 4.731613 12.238671 2.548810 18 C 1.377645 5.990292 7.755340 6.865801 4.445028 19 C 6.856086 5.240383 5.256580 14.238105 3.867873 20 C 6.840059 4.732489 5.278707 13.591583 3.844895 21 C 6.059760 2.198949 1.324540 12.302161 3.606844 22 C 2.315221 6.470644 7.940422 7.774370 4.816264 23 C 7.400057 5.387968 5.502781 14.510722 4.332961 24 C 2.454967 6.712610 8.607664 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759090 4.127519 26 C 3.746239 7.842363 9.618870 4.833166 6.829476 27 C 2.831109 6.586660 8.664942 4.833638 5.645455 28 C 4.880870 8.714128 10.557255 3.511224 7.934497 29 C 4.216774 7.598344 9.692210 3.511352 6.936919 30 C 5.074218 8.609391 10.595671 2.591960 7.986460 31 C 6.468754 9.746059 11.737793 1.163423 9.305575 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970884 2.734713 4.159713 9.485894 2.161044 34 H 4.074963 3.303581 3.919787 11.141799 2.194438 35 H 2.799473 5.293838 7.179041 9.319712 2.834256 36 H 4.064360 5.510672 6.987078 11.066629 2.768446 37 H 3.256425 6.387342 7.988725 10.133134 3.502421 38 H 3.794132 1.917406 4.051976 9.748880 1.934172 39 H 5.280011 3.544846 4.959304 11.540107 2.710778 40 H 7.586878 6.078517 5.815608 15.075752 4.730490 41 H 7.581910 5.305511 5.861625 14.001734 4.714329 42 H 6.413349 3.228129 2.153288 12.907896 4.017074 43 H 3.359356 7.332394 8.683956 7.746090 5.836164 44 H 7.100670 2.103225 2.150503 11.919408 4.961067 45 H 4.111276 8.209216 9.820588 5.633536 7.105760 46 H 2.449960 5.903362 8.063315 5.652172 4.887396 47 H 5.847372 9.634403 11.394762 3.494536 8.903744 48 H 4.845005 7.779982 9.937756 3.494976 7.277174 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458238 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129178 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585582 7.055356 5.333664 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688182 8.337500 6.627288 4.732190 27 C 5.224457 5.883616 7.089643 5.357420 4.124227 28 C 7.366641 7.826870 9.445988 7.699121 5.980001 29 C 6.587400 7.148851 8.359967 6.632366 5.509920 30 C 7.549445 8.033892 9.461548 7.706455 6.310486 31 C 8.923875 9.358665 10.762279 9.011559 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944147 6.408329 5.626688 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831420 8.593215 6.950197 4.863820 46 H 4.571834 5.323640 6.260987 4.575001 3.717460 47 H 8.306026 8.709637 10.421896 8.682957 6.876285 48 H 7.049860 7.605378 8.620299 6.947982 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308984 6.828988 4.544741 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810364 1.470278 9.276804 9.178481 25 C 4.912884 4.341652 7.251667 5.585755 5.076139 26 C 9.126866 9.157729 2.511187 10.493890 10.524522 27 C 8.144123 7.609808 2.482893 9.442487 8.977628 28 C 10.326906 10.156529 3.780587 11.685776 11.535621 29 C 9.465723 8.779356 3.762906 10.747304 10.137005 30 C 10.484855 9.992767 4.273870 11.806912 11.365622 31 C 11.831725 11.212122 5.702388 13.139243 12.575108 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633519 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116343 35 H 4.550021 3.846056 4.098695 5.568031 4.993852 36 H 3.346532 3.010269 5.347814 4.128538 3.849187 37 H 4.527169 4.637219 4.296697 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716393 4.803309 7.103974 4.406798 5.371742 43 H 7.581781 8.340965 2.220628 8.923814 9.593777 44 H 5.799101 4.891735 7.954056 6.368646 5.532801 45 H 9.238805 9.539180 2.745818 10.610352 10.881959 46 H 7.395890 6.665390 2.671192 8.646769 8.018314 47 H 11.250409 11.179499 4.655670 12.619089 12.558316 48 H 9.814888 8.872306 4.630204 11.040472 10.194968 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826018 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632855 7.949320 0.000000 26 C 8.828429 3.025231 11.105839 1.403814 9.022535 27 C 8.041611 3.778206 9.785989 1.403238 7.817409 28 C 9.876133 4.409236 12.213817 2.425990 9.857291 29 C 9.176681 4.960038 11.021596 2.426899 8.762364 30 C 10.039344 5.218966 12.181363 2.803782 9.743160 31 C 11.268951 6.623843 13.453292 4.232318 10.823933 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824627 6.131946 4.666679 3.871360 34 H 2.646680 4.615634 5.107841 6.067951 4.137770 35 H 6.411161 4.871915 5.726660 4.901800 6.528287 36 H 6.153644 5.781690 4.315392 6.398605 6.582582 37 H 7.009776 4.634395 5.932516 5.354967 7.593358 38 H 3.677002 5.670891 5.123913 5.636893 3.138651 39 H 4.687383 7.285906 3.372849 7.435452 4.275811 40 H 5.059318 8.515702 2.162760 9.990765 6.337128 41 H 5.779082 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945254 5.176471 8.215624 3.150730 43 H 7.614840 1.080596 9.826472 2.948716 8.471003 44 H 3.136871 8.480017 6.223237 8.510767 1.081498 45 H 8.942363 2.727344 11.341555 2.165877 9.362298 46 H 7.479931 4.044897 8.891464 2.147419 7.156024 47 H 10.703480 5.067723 13.198255 3.408812 10.743200 48 H 9.535052 5.902241 11.182563 3.410022 8.901876 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707900 5.028335 6.822354 6.262836 7.067342 34 H 7.066006 6.564312 8.294467 7.870202 8.655785 35 H 6.256891 4.668143 7.194353 5.858256 7.028491 36 H 7.707903 6.349594 8.765011 7.592250 8.719503 37 H 6.543163 5.512436 7.634144 6.767540 7.736759 38 H 6.934130 5.335485 7.797966 6.410990 7.574413 39 H 8.812260 7.056630 9.703351 8.133873 9.406229 40 H 11.149391 10.264005 12.389975 11.596262 12.600461 41 H 11.223369 9.518530 12.161472 10.600361 11.882891 42 H 9.150937 8.588426 10.278331 9.779154 10.570121 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581275 8.231416 10.303973 9.056131 10.066730 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387503 3.251305 0.000000 34 H 10.019291 2.606010 1.778809 0.000000 35 H 8.269339 3.059451 4.267541 4.749930 0.000000 36 H 9.998151 2.496627 4.717015 4.526611 1.776005 37 H 9.044166 2.473664 4.855105 4.877537 1.774104 38 H 8.744749 4.034321 2.601601 3.461029 3.493569 39 H 10.556963 4.320250 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650774 6.436854 41 H 13.029532 5.807206 6.601972 6.115736 5.556072 42 H 11.845489 4.914975 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666861 5.398417 5.927473 44 H 11.051101 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863129 7.048856 6.739115 46 H 4.596370 5.574224 4.595035 6.094932 3.779693 47 H 2.676302 8.956377 7.684078 9.112669 8.223834 48 H 2.676193 8.049179 6.786289 8.418498 6.057705 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929334 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420076 7.187050 4.508346 5.357642 4.703171 43 H 6.815522 5.592639 6.667331 8.347182 9.355421 44 H 7.266687 8.339095 3.662641 4.659944 7.155292 45 H 8.033949 6.786151 7.429872 9.305705 11.177197 46 H 5.498487 4.863190 4.476360 6.057117 9.519920 47 H 9.759727 8.564838 8.809381 10.753041 13.285380 48 H 7.824537 7.156739 6.530078 8.121808 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653420 9.142834 2.248907 10.002652 0.000000 46 H 8.511190 8.086862 4.799165 7.546984 4.298550 47 H 13.206594 11.058695 4.699853 11.195286 2.451375 48 H 10.553507 10.223834 6.348142 9.081351 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795550157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000494 -0.000003125 -0.000002177 2 9 0.000000283 -0.000002294 -0.000000837 3 9 -0.000000178 0.000001456 -0.000000252 4 8 -0.000000209 0.000001518 0.000000596 5 7 0.000000304 -0.000001040 0.000002601 6 7 0.000000007 -0.000000226 -0.000001420 7 7 -0.000000348 0.000000242 0.000004072 8 7 -0.000000116 -0.000000783 0.000005053 9 7 -0.000000353 0.000002366 0.000000054 10 6 -0.000000026 0.000000104 0.000000143 11 6 0.000000127 -0.000000351 -0.000001661 12 6 0.000000034 -0.000001210 0.000001327 13 6 -0.000000077 0.000000412 -0.000000040 14 6 -0.000000032 0.000001090 -0.000002858 15 6 0.000000099 -0.000001118 -0.000001608 16 6 0.000000164 -0.000000759 -0.000000391 17 6 -0.000000214 0.000002005 0.000000360 18 6 0.000000272 -0.000001236 -0.000001284 19 6 0.000000079 -0.000000455 -0.000000502 20 6 -0.000000278 0.000002382 0.000000229 21 6 0.000000213 -0.000002037 0.000003832 22 6 0.000000380 -0.000002832 -0.000001868 23 6 -0.000000147 0.000001136 -0.000000187 24 6 0.000000113 -0.000000484 -0.000001069 25 6 -0.000000187 0.000000172 0.000005180 26 6 0.000000242 -0.000001352 -0.000001293 27 6 -0.000000179 0.000001182 -0.000000732 28 6 0.000000048 -0.000000685 -0.000000850 29 6 -0.000000257 0.000001953 -0.000000540 30 6 -0.000000179 0.000000966 -0.000000380 31 6 0.000000083 0.000001869 -0.000000388 32 1 0.000000233 -0.000001342 -0.000002153 33 1 0.000000093 -0.000001520 0.000001433 34 1 0.000000276 -0.000002506 0.000000865 35 1 -0.000000155 0.000002077 -0.000002452 36 1 -0.000000092 0.000001587 -0.000002925 37 1 0.000000054 0.000000723 -0.000004108 38 1 -0.000000224 0.000001521 0.000001793 39 1 -0.000000372 0.000002957 0.000000638 40 1 0.000000186 -0.000001421 -0.000000853 41 1 -0.000000440 0.000003601 0.000000511 42 1 0.000000167 -0.000003055 0.000003561 43 1 0.000000497 -0.000003831 -0.000002030 44 1 -0.000000357 0.000001211 0.000006078 45 1 0.000000355 -0.000002662 -0.000001579 46 1 -0.000000218 0.000001906 -0.000000675 47 1 0.000000190 -0.000001355 -0.000001063 48 1 -0.000000357 0.000003244 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000044 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= -3.82D-11 DEPred=-2.99D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.75197919D-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: 0.49858 0.50142 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 0.00000 2.25481 A60 2.06900 0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 -0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 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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=-2.254409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712726 2.562052 2 9 0 -3.569345 -1.145717 1.730537 3 9 0 -7.009920 -1.112716 -1.440170 4 8 0 -0.873817 0.292692 -1.257332 5 7 0 -2.132555 2.040585 0.733029 6 7 0 1.550752 -1.017045 0.228919 7 7 0 -1.825368 2.744012 -0.379298 8 7 0 -3.487084 3.761022 0.754731 9 7 0 8.663328 0.924546 -1.671489 10 6 0 -1.561682 -0.208905 -0.138296 11 6 0 -0.886404 -1.561307 0.255633 12 6 0 -1.439519 0.801497 1.027114 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805046 -2.512136 -0.941756 15 6 0 0.478817 -1.382255 0.865496 16 6 0 -3.969024 -0.908908 0.460812 17 6 0 -3.519363 -0.240499 -1.770140 18 6 0 2.652606 -0.967577 1.054374 19 6 0 -5.304029 -1.136679 0.169135 20 6 0 -4.850820 -0.454917 -2.114218 21 6 0 -3.124124 2.658671 1.393080 22 6 0 2.404560 -1.314505 2.360298 23 6 0 -5.722122 -0.899992 -1.132119 24 6 0 3.949585 -0.565401 0.490618 25 6 0 -2.667976 3.763307 -0.322856 26 6 0 5.112974 -0.515783 1.274683 27 6 0 4.036586 -0.219777 -0.866604 28 6 0 6.325369 -0.133870 0.724840 29 6 0 5.244020 0.163733 -1.428402 30 6 0 6.398415 0.209058 -0.633944 31 6 0 7.646701 0.603391 -1.205781 32 1 0 -1.526326 -2.011773 1.020290 33 1 0 -0.381743 1.026954 1.184771 34 1 0 -1.860920 0.400207 1.948567 35 1 0 -0.152377 -2.098500 -1.711922 36 1 0 -1.796672 -2.676624 -1.370950 37 1 0 -0.403206 -3.478138 -0.625124 38 1 0 -1.073604 1.247774 -1.313408 39 1 0 -2.815782 0.099186 -2.521703 40 1 0 -5.988854 -1.485965 0.932589 41 1 0 -5.210555 -0.283220 -3.122438 42 1 0 -3.537368 2.281082 2.318028 43 1 0 3.087669 -1.359737 3.196363 44 1 0 -2.682483 4.530211 -1.085277 45 1 0 5.078437 -0.778165 2.326768 46 1 0 3.139425 -0.256357 -1.473954 47 1 0 7.217691 -0.099639 1.340646 48 1 0 5.299219 0.428875 -2.478919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074697 3.634819 6.201192 2.932761 0.000000 6 N 2.562362 5.337303 8.722392 3.130956 4.813521 7 N 5.929265 4.756349 6.548235 2.772249 1.351460 8 N 7.155209 5.003504 6.401662 4.786113 2.189777 9 N 9.352503 12.864605 15.806790 9.567021 11.116579 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671446 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919261 14 C 3.916593 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485144 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661278 19 C 6.536952 2.333921 2.345315 4.868746 4.524514 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958096 3.845188 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139852 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642543 11.141734 5.201620 6.621355 25 C 7.071417 5.396981 6.623931 4.017141 2.090296 26 C 4.702048 8.717068 12.437496 6.550297 7.702344 27 C 4.977345 8.090284 11.097369 4.952509 6.762127 28 C 6.077176 9.997030 13.545306 7.479253 8.732972 29 C 6.294782 9.453516 12.320248 6.121587 7.912536 30 C 6.766916 10.333558 13.497426 7.299380 8.831792 31 C 8.191442 11.725231 14.758608 8.526337 10.072655 32 H 2.767059 2.329899 6.077168 3.305130 4.107510 33 H 3.269222 3.896045 7.443200 2.597141 2.072888 34 H 3.415772 2.314332 6.347021 3.356147 2.059651 35 H 4.385582 4.943075 6.933362 2.538685 5.199126 36 H 4.784627 3.886550 5.443211 3.111495 5.176061 37 H 3.822168 4.584077 7.064572 3.852313 5.940668 38 H 5.207311 4.606857 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865797 3.476941 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185409 6.699324 44 H 8.004499 6.397772 7.120062 4.610580 3.131596 45 H 4.432605 8.676101 12.666101 7.030066 7.904668 46 H 4.910274 7.487811 10.185465 4.056413 6.159585 47 H 6.775011 10.844650 14.532176 8.507402 9.611288 48 H 7.118726 9.942348 12.448711 6.294219 8.255028 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613807 10.723476 12.710808 0.000000 10 C 3.236539 2.974447 4.501665 10.401260 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589699 2.429041 3.609086 10.457778 1.547261 13 C 4.676622 3.424647 4.417047 11.843395 1.535092 14 C 3.025816 5.383727 7.030214 10.099178 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525704 4.317971 4.703923 12.941583 2.577641 17 C 5.505028 3.702886 4.731615 12.238669 2.548810 18 C 1.377645 5.990289 7.755336 6.865801 4.445027 19 C 6.856085 5.240384 5.256584 14.238103 3.867873 20 C 6.840059 4.732489 5.278710 13.591583 3.844895 21 C 6.059755 2.198949 1.324540 12.302146 3.606845 22 C 2.315221 6.470645 7.940422 7.774371 4.816264 23 C 7.400056 5.387968 5.502785 14.510721 4.332961 24 C 2.454967 6.712603 8.607655 5.395741 5.558478 25 C 6.399523 1.323683 1.353564 11.759074 4.127519 26 C 3.746239 7.842353 9.618857 4.833166 6.829474 27 C 2.831109 6.586654 8.664935 4.833638 5.645454 28 C 4.880870 8.714117 10.557240 3.511224 7.934494 29 C 4.216774 7.598336 9.692200 3.511352 6.936916 30 C 5.074218 8.609381 10.595657 2.591960 7.986457 31 C 6.468754 9.746047 11.737778 1.163423 9.305572 32 H 3.329288 4.966464 6.102479 10.940598 2.143339 33 H 2.970879 2.734713 4.159713 9.485884 2.161044 34 H 4.074960 3.303581 3.919787 11.141792 2.194438 35 H 2.799474 5.293836 7.179041 9.319715 2.834256 36 H 4.064361 5.510670 6.987080 11.066632 2.768446 37 H 3.256428 6.387341 7.988726 10.133141 3.502421 38 H 3.794130 1.917405 4.051975 9.748873 1.934172 39 H 5.280011 3.544845 4.959305 11.540106 2.710778 40 H 7.586877 6.078518 5.815613 15.075750 4.730490 41 H 7.581911 5.305510 5.861627 14.001734 4.714329 42 H 6.413344 3.228129 2.153288 12.907882 4.017076 43 H 3.359356 7.332396 8.683957 7.746090 5.836165 44 H 7.100665 2.103225 2.150503 11.919391 4.961067 45 H 4.111276 8.209206 9.820574 5.633536 7.105757 46 H 2.449960 5.903360 8.063312 5.652172 4.887396 47 H 5.847372 9.634390 11.394744 3.494536 8.903740 48 H 4.845005 7.779975 9.937747 3.494976 7.277172 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458235 5.915310 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634699 6.129179 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585578 7.055355 5.333666 3.585250 25 C 5.644480 3.479057 4.239465 6.575312 6.147462 26 C 6.174473 6.688175 8.337498 6.627291 4.732190 27 C 5.224457 5.883613 7.089642 5.357421 4.124227 28 C 7.366641 7.826862 9.445986 7.699124 5.980002 29 C 6.587400 7.148846 8.359966 6.632368 5.509920 30 C 7.549445 8.033885 9.461546 7.706458 6.310486 31 C 8.923875 9.358658 10.762277 9.011563 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236813 3.134419 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147713 5.092924 3.427759 5.606966 6.468850 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408331 5.626688 43 H 4.947907 5.465528 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831412 8.593212 6.950200 4.863821 46 H 4.571834 5.323639 6.260987 4.575000 3.717460 47 H 8.306027 8.709628 10.421893 8.682961 6.876285 48 H 7.049860 7.605374 8.620299 6.947984 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308986 6.828983 4.544745 4.997704 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926112 7.810363 1.470278 9.276803 9.178480 25 C 4.912886 4.341653 7.251663 5.585757 5.076140 26 C 9.126863 9.157727 2.511187 10.493888 10.524521 27 C 8.144122 7.609808 2.482893 9.442486 8.977629 28 C 10.326903 10.156527 3.780587 11.685774 11.535619 29 C 9.465721 8.779355 3.762906 10.747303 10.137005 30 C 10.484852 9.992765 4.273870 11.806910 11.365622 31 C 11.831723 11.212121 5.702388 13.139241 12.575107 32 H 2.737901 3.859548 4.307549 3.970049 4.827132 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893320 4.121859 4.800243 4.169340 5.116343 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346533 3.010269 5.347814 4.128540 3.849188 37 H 4.527169 4.637219 4.296699 5.489202 5.580192 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803312 7.103970 4.406803 5.371745 43 H 7.581781 8.340966 2.220628 8.923813 9.593778 44 H 5.799102 4.891735 7.954052 6.368649 5.532802 45 H 9.238801 9.539178 2.745818 10.610349 10.881958 46 H 7.395890 6.665391 2.671192 8.646769 8.018316 47 H 11.250405 11.179497 4.655670 12.619086 12.558314 48 H 9.814887 8.872307 4.630205 11.040471 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826010 2.538496 9.812601 0.000000 25 C 2.091106 7.662514 5.632856 7.949312 0.000000 26 C 8.828418 3.025231 11.105837 1.403814 9.022523 27 C 8.041605 3.778206 9.785989 1.403238 7.817402 28 C 9.876120 4.409236 12.213815 2.425990 9.857277 29 C 9.176672 4.960038 11.021596 2.426899 8.762354 30 C 10.039331 5.218966 12.181362 2.803782 9.743146 31 C 11.268937 6.623843 13.453291 4.232319 10.823918 32 H 4.950250 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666673 3.871360 34 H 2.646680 4.615634 5.107840 6.067947 4.137770 35 H 6.411161 4.871915 5.726662 4.901802 6.528286 36 H 6.153646 5.781690 4.315393 6.398607 6.582581 37 H 7.009777 4.634394 5.932516 5.354970 7.593357 38 H 3.677002 5.670892 5.123913 5.636891 3.138650 39 H 4.687384 7.285907 3.372849 7.435452 4.275811 40 H 5.059322 8.515701 2.162760 9.990763 6.337131 41 H 5.779084 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945253 5.176475 8.215616 3.150730 43 H 7.614841 1.080596 9.826471 2.948716 8.471005 44 H 3.136871 8.480018 6.223239 8.510759 1.081498 45 H 8.942351 2.727344 11.341553 2.165877 9.362286 46 H 7.479928 4.044897 8.891464 2.147419 7.156021 47 H 10.703465 5.067723 13.198253 3.408812 10.743184 48 H 9.535044 5.902241 11.182563 3.410022 8.901867 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141466 8.078546 7.521071 8.394646 33 H 5.707892 5.028330 6.822345 6.262829 7.067334 34 H 7.066000 6.564308 8.294460 7.870198 8.655779 35 H 6.256894 4.668144 7.194356 5.858258 7.028494 36 H 7.707906 6.349595 8.765015 7.592251 8.719506 37 H 6.543169 5.512439 7.634150 6.767544 7.736765 38 H 6.934125 5.335483 7.797961 6.410986 7.574408 39 H 8.812259 7.056631 9.703350 8.133873 9.406228 40 H 11.149389 10.264004 12.389972 11.596261 12.600459 41 H 11.223369 9.518530 12.161471 10.600361 11.882891 42 H 9.150925 8.588420 10.278318 9.779145 10.570109 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581263 8.231409 10.303958 9.056120 10.066716 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387494 3.251305 0.000000 34 H 10.019285 2.606012 1.778809 0.000000 35 H 8.269342 3.059451 4.267540 4.749930 0.000000 36 H 9.998154 2.496627 4.717014 4.526611 1.776005 37 H 9.044173 2.473664 4.855104 4.877538 1.774104 38 H 8.744743 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320250 4.530260 4.581014 3.546730 40 H 13.959456 4.494255 6.149639 4.650774 6.436855 41 H 13.029532 5.807206 6.601972 6.115736 5.556074 42 H 11.845475 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666863 5.398419 5.927472 44 H 11.051085 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844821 5.863120 7.048849 6.739118 46 H 4.596371 5.574223 4.595033 6.094931 3.779693 47 H 2.676302 8.956378 7.684067 9.112661 8.223838 48 H 2.676193 8.049179 6.786284 8.418494 6.057707 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929336 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187053 4.508346 5.357644 4.703176 43 H 6.815521 5.592638 6.667334 8.347183 9.355420 44 H 7.266686 8.339094 3.662639 4.659943 7.155295 45 H 8.033953 6.786158 7.429867 9.305704 11.177194 46 H 5.498487 4.863190 4.476360 6.057118 9.519920 47 H 9.759730 8.564845 8.809375 10.753039 13.285377 48 H 7.824538 7.156742 6.530075 8.121808 11.946782 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806056 4.167960 9.290779 0.000000 45 H 11.653419 9.142821 2.248907 10.002639 0.000000 46 H 8.511192 8.086859 4.799165 7.546980 4.298551 47 H 13.206593 11.058680 4.699853 11.195269 2.451375 48 H 10.553509 10.223827 6.348143 9.081341 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796328803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000399 -0.000003163 -0.000002045 2 9 0.000000299 -0.000002306 -0.000000760 3 9 -0.000000149 0.000001457 -0.000000249 4 8 -0.000000183 0.000001462 0.000000598 5 7 -0.000000155 -0.000000935 0.000003065 6 7 0.000000114 -0.000000248 -0.000001348 7 7 -0.000000063 0.000000426 0.000003578 8 7 0.000000011 -0.000001300 0.000005341 9 7 -0.000000228 0.000002406 -0.000000011 10 6 -0.000000003 0.000000071 0.000000038 11 6 0.000000099 -0.000000400 -0.000001684 12 6 0.000000143 -0.000001417 0.000001295 13 6 -0.000000041 0.000000452 0.000000005 14 6 -0.000000035 0.000001108 -0.000002863 15 6 0.000000232 -0.000001045 -0.000001659 16 6 0.000000074 -0.000000752 -0.000000450 17 6 -0.000000261 0.000002007 0.000000304 18 6 0.000000148 -0.000001202 -0.000001550 19 6 0.000000066 -0.000000451 -0.000000538 20 6 -0.000000285 0.000002374 0.000000262 21 6 -0.000000009 -0.000001821 0.000003921 22 6 0.000000382 -0.000002827 -0.000001835 23 6 -0.000000115 0.000001133 -0.000000159 24 6 0.000000079 -0.000000453 -0.000001203 25 6 -0.000000202 0.000000320 0.000005091 26 6 0.000000182 -0.000001395 -0.000001227 27 6 -0.000000067 0.000001220 -0.000000728 28 6 0.000000159 -0.000000630 -0.000001041 29 6 -0.000000168 0.000001947 -0.000000366 30 6 -0.000000065 0.000001046 -0.000000627 31 6 -0.000000407 0.000001702 -0.000000132 32 1 0.000000224 -0.000001347 -0.000002136 33 1 0.000000153 -0.000001488 0.000001438 34 1 0.000000253 -0.000002499 0.000000878 35 1 -0.000000162 0.000002073 -0.000002438 36 1 -0.000000084 0.000001587 -0.000002916 37 1 0.000000051 0.000000731 -0.000004102 38 1 -0.000000254 0.000001559 0.000001824 39 1 -0.000000364 0.000002963 0.000000641 40 1 0.000000198 -0.000001419 -0.000000858 41 1 -0.000000434 0.000003602 0.000000514 42 1 0.000000284 -0.000002993 0.000003335 43 1 0.000000529 -0.000003833 -0.000001975 44 1 -0.000000333 0.000001189 0.000006071 45 1 0.000000361 -0.000002688 -0.000001558 46 1 -0.000000187 0.000001924 -0.000000634 47 1 0.000000197 -0.000001385 -0.000001026 48 1 -0.000000383 0.000003236 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 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 0.000000028 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= 4.59D-11 DEPred=-2.25D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.70594519D-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: 0.77408 0.22592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000348 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000003 0.000004 YES Predicted change in Energy=-4.965877D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712719 2.562053 2 9 0 -3.569345 -1.145718 1.730537 3 9 0 -7.009918 -1.112719 -1.440172 4 8 0 -0.873817 0.292695 -1.257330 5 7 0 -2.132559 2.040585 0.733031 6 7 0 1.550753 -1.017044 0.228919 7 7 0 -1.825372 2.744014 -0.379296 8 7 0 -3.487091 3.761019 0.754733 9 7 0 8.663331 0.924537 -1.671492 10 6 0 -1.561682 -0.208903 -0.138296 11 6 0 -0.886403 -1.561305 0.255633 12 6 0 -1.439521 0.801498 1.027115 13 6 0 -3.038334 -0.457154 -0.476493 14 6 0 -0.805045 -2.512134 -0.941756 15 6 0 0.478817 -1.382252 0.865496 16 6 0 -3.969024 -0.908908 0.460811 17 6 0 -3.519363 -0.240498 -1.770140 18 6 0 2.652607 -0.967574 1.054374 19 6 0 -5.304028 -1.136680 0.169133 20 6 0 -4.850819 -0.454917 -2.114219 21 6 0 -3.124129 2.658669 1.393081 22 6 0 2.404560 -1.314500 2.360299 23 6 0 -5.722121 -0.899993 -1.132121 24 6 0 3.949586 -0.565400 0.490618 25 6 0 -2.667982 3.763307 -0.322852 26 6 0 5.112975 -0.515784 1.274682 27 6 0 4.036587 -0.219778 -0.866605 28 6 0 6.325371 -0.133873 0.724839 29 6 0 5.244022 0.163730 -1.428403 30 6 0 6.398417 0.209053 -0.633945 31 6 0 7.646704 0.603384 -1.205783 32 1 0 -1.526325 -2.011771 1.020290 33 1 0 -0.381744 1.026956 1.184772 34 1 0 -1.860921 0.400207 1.948568 35 1 0 -0.152376 -2.098497 -1.711922 36 1 0 -1.796670 -2.676622 -1.370950 37 1 0 -0.403204 -3.478135 -0.625125 38 1 0 -1.073605 1.247777 -1.313407 39 1 0 -2.815781 0.099187 -2.521703 40 1 0 -5.988854 -1.485967 0.932587 41 1 0 -5.210553 -0.283220 -3.122440 42 1 0 -3.537373 2.281077 2.318029 43 1 0 3.087668 -1.359729 3.196364 44 1 0 -2.682490 4.530212 -1.085273 45 1 0 5.078439 -0.778165 2.326767 46 1 0 3.139427 -0.256357 -1.473954 47 1 0 7.217693 -0.099643 1.340644 48 1 0 5.299221 0.428871 -2.478920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610013 4.273436 6.297647 0.000000 5 N 5.074694 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813524 7 N 5.929263 4.756348 6.548234 2.772250 1.351460 8 N 7.155205 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864607 15.806791 9.567023 11.116587 10 C 3.860809 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671443 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080392 6.380222 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261120 9.980392 4.400900 5.661281 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958092 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139851 5.872823 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642544 11.141734 5.201621 6.621360 25 C 7.071414 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717070 12.437496 6.550298 7.702348 27 C 4.977345 8.090285 11.097370 4.952511 6.762133 28 C 6.077176 9.997032 13.545307 7.479255 8.732978 29 C 6.294782 9.453518 12.320248 6.121589 7.912542 30 C 6.766916 10.333559 13.497427 7.299382 8.831799 31 C 8.191442 11.725233 14.758609 8.526339 10.072662 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269219 3.896045 7.443200 2.597141 2.072888 34 H 3.415768 2.314332 6.347021 3.356147 2.059651 35 H 4.385583 4.943074 6.933361 2.538686 5.199126 36 H 4.784628 3.886549 5.443210 3.111496 5.176060 37 H 3.822170 4.584077 7.064572 3.852314 5.940668 38 H 5.207309 4.606856 6.389665 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865793 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185407 6.699323 44 H 8.004497 6.397770 7.120060 4.610581 3.131596 45 H 4.432605 8.676102 12.666102 7.030067 7.904672 46 H 4.910274 7.487813 10.185465 4.056415 6.159591 47 H 6.775011 10.844651 14.532177 8.507404 9.611294 48 H 7.118726 9.942350 12.448711 6.294221 8.255035 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963207 2.254247 0.000000 9 N 7.613807 10.723486 12.710820 0.000000 10 C 3.236540 2.974447 4.501665 10.401262 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589701 2.429041 3.609086 10.457783 1.547261 13 C 4.676623 3.424646 4.417045 11.843397 1.535092 14 C 3.025815 5.383728 7.030213 10.099176 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525705 4.317970 4.703920 12.941585 2.577641 17 C 5.505028 3.702887 4.731614 12.238671 2.548810 18 C 1.377645 5.990292 7.755338 6.865801 4.445028 19 C 6.856086 5.240383 5.256581 14.238105 3.867873 20 C 6.840059 4.732489 5.278708 13.591584 3.844895 21 C 6.059758 2.198949 1.324540 12.302156 3.606845 22 C 2.315221 6.470644 7.940421 7.774370 4.816264 23 C 7.400057 5.387968 5.502782 14.510722 4.332961 24 C 2.454967 6.712608 8.607661 5.395741 5.558479 25 C 6.399526 1.323683 1.353564 11.759085 4.127519 26 C 3.746239 7.842358 9.618863 4.833166 6.829475 27 C 2.831109 6.586661 8.664942 4.833638 5.645456 28 C 4.880870 8.714124 10.557248 3.511224 7.934496 29 C 4.216774 7.598344 9.692209 3.511351 6.936919 30 C 5.074218 8.609389 10.595667 2.591960 7.986459 31 C 6.468754 9.746056 11.737789 1.163423 9.305574 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970882 2.734713 4.159713 9.485890 2.161044 34 H 4.074962 3.303581 3.919787 11.141796 2.194438 35 H 2.799473 5.293838 7.179041 9.319713 2.834256 36 H 4.064361 5.510671 6.987079 11.066630 2.768446 37 H 3.256426 6.387342 7.988725 10.133137 3.502421 38 H 3.794132 1.917406 4.051976 9.748878 1.934172 39 H 5.280011 3.544846 4.959305 11.540107 2.710778 40 H 7.586878 6.078517 5.815609 15.075751 4.730490 41 H 7.581911 5.305510 5.861626 14.001735 4.714329 42 H 6.413347 3.228129 2.153288 12.907891 4.017075 43 H 3.359356 7.332395 8.683956 7.746090 5.836164 44 H 7.100669 2.103225 2.150503 11.919404 4.961067 45 H 4.111276 8.209210 9.820580 5.633536 7.105758 46 H 2.449960 5.903366 8.063318 5.652172 4.887398 47 H 5.847372 9.634396 11.394753 3.494536 8.903742 48 H 4.845005 7.779983 9.937757 3.494976 7.277175 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586042 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585581 7.055356 5.333665 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147462 26 C 6.174473 6.688178 8.337499 6.627290 4.732190 27 C 5.224457 5.883616 7.089644 5.357420 4.124227 28 C 7.366641 7.826866 9.445987 7.699122 5.980001 29 C 6.587400 7.148851 8.359967 6.632366 5.509920 30 C 7.549445 8.033889 9.461548 7.706456 6.310486 31 C 8.923875 9.358663 10.762279 9.011560 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191544 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831415 8.593213 6.950199 4.863820 46 H 4.571834 5.323642 6.260988 4.574999 3.717460 47 H 8.306027 8.709633 10.421894 8.682959 6.876285 48 H 7.049861 7.605378 8.620301 6.947982 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828986 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810364 1.470278 9.276803 9.178481 25 C 4.912884 4.341653 7.251666 5.585755 5.076139 26 C 9.126864 9.157728 2.511187 10.493889 10.524521 27 C 8.144124 7.609809 2.482893 9.442487 8.977629 28 C 10.326904 10.156528 3.780587 11.685775 11.535620 29 C 9.465723 8.779357 3.762906 10.747305 10.137006 30 C 10.484854 9.992767 4.273870 11.806911 11.365622 31 C 11.831725 11.212122 5.702388 13.139242 12.575108 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633517 5.471903 5.749080 34 H 2.893320 4.121859 4.800244 4.169340 5.116343 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128539 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103972 4.406800 5.371743 43 H 7.581781 8.340966 2.220628 8.923813 9.593777 44 H 5.799101 4.891735 7.954055 6.368647 5.532801 45 H 9.238802 9.539178 2.745818 10.610350 10.881958 46 H 7.395892 6.665392 2.671192 8.646770 8.018316 47 H 11.250407 11.179498 4.655670 12.619088 12.558315 48 H 9.814889 8.872308 4.630204 11.040473 10.194970 21 22 23 24 25 21 C 0.000000 22 C 6.876626 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826015 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632855 7.949317 0.000000 26 C 8.828423 3.025231 11.105838 1.403814 9.022529 27 C 8.041611 3.778206 9.785989 1.403238 7.817409 28 C 9.876127 4.409236 12.213816 2.425990 9.857285 29 C 9.176680 4.960038 11.021597 2.426899 8.762363 30 C 10.039340 5.218966 12.181363 2.803782 9.743156 31 C 11.268946 6.623843 13.453292 4.232318 10.823929 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824627 6.131946 4.666677 3.871360 34 H 2.646679 4.615633 5.107841 6.067949 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634395 5.932516 5.354968 7.593357 38 H 3.677002 5.670891 5.123913 5.636893 3.138651 39 H 4.687384 7.285906 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990764 6.337129 41 H 5.779083 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945253 5.176473 8.215621 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471003 44 H 3.136871 8.480017 6.223237 8.510765 1.081498 45 H 8.942355 2.727344 11.341554 2.165877 9.362291 46 H 7.479934 4.044897 8.891465 2.147419 7.156028 47 H 10.703472 5.067723 13.198254 3.408812 10.743192 48 H 9.535053 5.902241 11.182564 3.410022 8.901878 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707896 5.028335 6.822350 6.262835 7.067339 34 H 7.066002 6.564312 8.294463 7.870202 8.655783 35 H 6.256892 4.668143 7.194355 5.858256 7.028492 36 H 7.707905 6.349594 8.765013 7.592250 8.719504 37 H 6.543166 5.512436 7.634147 6.767540 7.736761 38 H 6.934127 5.335486 7.797964 6.410990 7.574412 39 H 8.812259 7.056632 9.703351 8.133874 9.406229 40 H 11.149390 10.264005 12.389973 11.596262 12.600460 41 H 11.223369 9.518531 12.161472 10.600362 11.882892 42 H 9.150931 8.588425 10.278325 9.779152 10.570116 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581270 8.231417 10.303967 9.056130 10.066726 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387500 3.251305 0.000000 34 H 10.019289 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267541 4.749930 0.000000 36 H 9.998152 2.496627 4.717015 4.526611 1.776005 37 H 9.044168 2.473664 4.855105 4.877537 1.774104 38 H 8.744748 4.034321 2.601602 3.461029 3.493569 39 H 10.556963 4.320250 4.530260 4.581015 3.546729 40 H 13.959458 4.494255 6.149639 4.650774 6.436855 41 H 13.029532 5.807206 6.601972 6.115736 5.556073 42 H 11.845484 4.914976 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666862 5.398417 5.927473 44 H 11.051097 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863123 7.048851 6.739117 46 H 4.596370 5.574224 4.595037 6.094933 3.779692 47 H 2.676302 8.956377 7.684072 9.112664 8.223836 48 H 2.676193 8.049179 6.786289 8.418498 6.057705 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929335 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357644 4.703172 43 H 6.815522 5.592639 6.667332 8.347182 9.355420 44 H 7.266687 8.339095 3.662640 4.659944 7.155292 45 H 8.033951 6.786155 7.429869 9.305704 11.177195 46 H 5.498486 4.863188 4.476363 6.057119 9.519921 47 H 9.759729 8.564842 8.809378 10.753040 13.285378 48 H 7.824536 7.156739 6.530080 8.121810 11.946783 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653419 9.142825 2.248907 10.002644 0.000000 46 H 8.511192 8.086864 4.799165 7.546988 4.298550 47 H 13.206594 11.058687 4.699853 11.195278 2.451375 48 H 10.553509 10.223835 6.348142 9.081352 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795944470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3509 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000395 -0.000003170 -0.000002061 2 9 0.000000299 -0.000002304 -0.000000765 3 9 -0.000000149 0.000001463 -0.000000246 4 8 -0.000000176 0.000001467 0.000000598 5 7 -0.000000092 -0.000001080 0.000003147 6 7 0.000000111 -0.000000236 -0.000001287 7 7 -0.000000068 0.000000409 0.000003575 8 7 0.000000039 -0.000001254 0.000005314 9 7 -0.000000254 0.000002399 0.000000001 10 6 0.000000000 0.000000059 0.000000068 11 6 0.000000079 -0.000000380 -0.000001688 12 6 0.000000156 -0.000001421 0.000001297 13 6 -0.000000036 0.000000445 0.000000012 14 6 -0.000000028 0.000001109 -0.000002860 15 6 0.000000232 -0.000001050 -0.000001699 16 6 0.000000062 -0.000000766 -0.000000440 17 6 -0.000000265 0.000002008 0.000000293 18 6 0.000000141 -0.000001201 -0.000001569 19 6 0.000000073 -0.000000445 -0.000000537 20 6 -0.000000294 0.000002372 0.000000260 21 6 0.000000017 -0.000001710 0.000003768 22 6 0.000000418 -0.000002827 -0.000001843 23 6 -0.000000122 0.000001129 -0.000000163 24 6 0.000000077 -0.000000463 -0.000001179 25 6 -0.000000303 0.000000348 0.000005160 26 6 0.000000162 -0.000001398 -0.000001238 27 6 -0.000000093 0.000001209 -0.000000716 28 6 0.000000141 -0.000000642 -0.000000985 29 6 -0.000000210 0.000001941 -0.000000389 30 6 -0.000000087 0.000001041 -0.000000609 31 6 -0.000000274 0.000001748 -0.000000188 32 1 0.000000220 -0.000001343 -0.000002134 33 1 0.000000142 -0.000001489 0.000001432 34 1 0.000000254 -0.000002497 0.000000880 35 1 -0.000000161 0.000002074 -0.000002440 36 1 -0.000000089 0.000001588 -0.000002920 37 1 0.000000053 0.000000728 -0.000004105 38 1 -0.000000250 0.000001561 0.000001808 39 1 -0.000000356 0.000002963 0.000000639 40 1 0.000000197 -0.000001417 -0.000000858 41 1 -0.000000434 0.000003602 0.000000514 42 1 0.000000275 -0.000003016 0.000003373 43 1 0.000000524 -0.000003836 -0.000001978 44 1 -0.000000331 0.000001184 0.000006074 45 1 0.000000370 -0.000002683 -0.000001555 46 1 -0.000000190 0.000001917 -0.000000634 47 1 0.000000200 -0.000001380 -0.000001028 48 1 -0.000000374 0.000003244 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000023 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 Trust test= 0.00D+00 RLast= 8.97D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.69897084D-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= 5.24893243D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 0.00000 -0.00000 -0.00000 0.00715 D2 3.12096 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 -0.00000 -0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 -0.00000 -0.00000 1.39646 D8 3.11405 0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00000 0.00000 -0.98100 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0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 0.00000 0.00000 0.00000 0.00000 -0.92506 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 0.00000 0.00000 0.00000 0.00000 -2.98928 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82388 D35 1.22381 0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17115 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89307 D39 1.15736 0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.93700 D67 -0.11122 0.00000 0.00000 0.00001 0.00001 -0.11121 D68 2.99902 0.00000 0.00000 0.00001 0.00001 2.99903 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D74 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12381 -0.00000 0.00000 0.00002 0.00002 -3.12379 D90 0.01807 0.00000 0.00000 0.00002 0.00002 0.01809 D91 0.01639 0.00000 0.00000 0.00002 0.00002 0.01641 D92 -3.12493 0.00000 0.00000 0.00002 0.00002 -3.12490 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00152 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 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 0.000021 0.000004 NO Predicted change in Energy=-1.363047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712737 2.562052 2 9 0 -3.569343 -1.145706 1.730543 3 9 0 -7.009923 -1.112713 -1.440158 4 8 0 -0.873816 0.292681 -1.257339 5 7 0 -2.132547 2.040586 0.733017 6 7 0 1.550750 -1.017048 0.228921 7 7 0 -1.825361 2.744007 -0.379314 8 7 0 -3.487072 3.761025 0.754715 9 7 0 8.663319 0.924572 -1.671481 10 6 0 -1.561680 -0.208909 -0.138300 11 6 0 -0.886406 -1.561311 0.255634 12 6 0 -1.439513 0.801498 1.027106 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512145 -0.941751 15 6 0 0.478815 -1.382260 0.865497 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519365 -0.240507 -1.770139 18 6 0 2.652605 -0.967582 1.054376 19 6 0 -5.304029 -1.136671 0.169144 20 6 0 -4.850823 -0.454923 -2.114214 21 6 0 -3.124112 2.658677 1.393068 22 6 0 2.404559 -1.314516 2.360299 23 6 0 -5.722125 -0.899990 -1.132111 24 6 0 3.949582 -0.565401 0.490621 25 6 0 -2.667967 3.763304 -0.322874 26 6 0 5.112977 -0.515812 1.274679 27 6 0 4.036576 -0.219744 -0.866593 28 6 0 6.325371 -0.133892 0.724837 29 6 0 5.244009 0.163774 -1.428390 30 6 0 6.398409 0.209070 -0.633938 31 6 0 7.646694 0.603411 -1.205774 32 1 0 -1.526329 -2.011773 1.020293 33 1 0 -0.381735 1.026952 1.184759 34 1 0 -1.860912 0.400212 1.948562 35 1 0 -0.152379 -2.098513 -1.711918 36 1 0 -1.796676 -2.676631 -1.370946 37 1 0 -0.403212 -3.478147 -0.625116 38 1 0 -1.073602 1.247763 -1.313419 39 1 0 -2.815785 0.099171 -2.521706 40 1 0 -5.988855 -1.485951 0.932602 41 1 0 -5.210559 -0.283231 -3.122434 42 1 0 -3.537354 2.281093 2.318019 43 1 0 3.087668 -1.359748 3.196364 44 1 0 -2.682474 4.530204 -1.085298 45 1 0 5.078447 -0.778224 2.326756 46 1 0 3.139411 -0.256302 -1.473937 47 1 0 7.217697 -0.099684 1.340637 48 1 0 5.299202 0.428943 -2.478900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074705 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337300 8.722391 3.130955 4.813513 7 N 5.929275 4.756347 6.548234 2.772249 1.351461 8 N 7.155217 5.003501 6.401662 4.786113 2.189776 9 N 9.352502 12.864596 15.806788 9.567014 11.116555 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080396 6.380226 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259293 3.616167 3.612980 2.747032 3.659569 18 C 2.537943 6.261115 9.980391 4.400901 5.661274 19 C 6.536950 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111471 4.205524 1.341979 22 C 1.711924 6.009376 10.154638 5.139857 5.872826 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642538 11.141733 5.201619 6.621345 25 C 7.071426 5.396978 6.623930 4.017142 2.090296 26 C 4.702048 8.717067 12.437497 6.550303 7.702349 27 C 4.977345 8.090273 11.097365 4.952496 6.762094 28 C 6.077176 9.997027 13.545307 7.479256 8.732971 29 C 6.294781 9.453505 12.320244 6.121573 7.912501 30 C 6.766916 10.333550 13.497425 7.299375 8.831773 31 C 8.191442 11.725223 14.758606 8.526330 10.072633 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943078 6.933367 2.538685 5.199126 36 H 4.784624 3.886555 5.443214 3.111493 5.176061 37 H 3.822161 4.584080 7.064574 3.852313 5.940668 38 H 5.207319 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476938 6.140077 4.881741 2.131563 43 H 2.446002 6.819841 11.113942 6.185414 6.699327 44 H 8.004509 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676104 12.666105 7.030079 7.904690 46 H 4.910273 7.487797 10.185458 4.056389 6.159535 47 H 6.775011 10.844649 14.532179 8.507410 9.611296 48 H 7.118726 9.942334 12.448705 6.294198 8.254979 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613806 10.723453 12.710778 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589691 2.429041 3.609086 10.457759 1.547261 13 C 4.676621 3.424646 4.417046 11.843389 1.535092 14 C 3.025820 5.383726 7.030214 10.099185 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525702 4.317969 4.703921 12.941577 2.577641 17 C 5.505028 3.702887 4.731617 12.238666 2.548810 18 C 1.377645 5.990287 7.755331 6.865801 4.445026 19 C 6.856084 5.240382 5.256582 14.238098 3.867873 20 C 6.840059 4.732489 5.278712 13.591580 3.844895 21 C 6.059747 2.198949 1.324540 12.302118 3.606846 22 C 2.315221 6.470651 7.940424 7.774370 4.816266 23 C 7.400056 5.387967 5.502785 14.510718 4.332961 24 C 2.454967 6.712596 8.607644 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759046 4.127520 26 C 3.746239 7.842363 9.618864 4.833166 6.829476 27 C 2.831108 6.586620 8.664897 4.833638 5.645441 28 C 4.880870 8.714120 10.557239 3.511223 7.934494 29 C 4.216773 7.598299 9.692158 3.511351 6.936903 30 C 5.074218 8.609363 10.595634 2.591960 7.986450 31 C 6.468753 9.746025 11.737750 1.163423 9.305564 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970869 2.734714 4.159713 9.485862 2.161044 34 H 4.074951 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179042 9.319721 2.834256 36 H 4.064364 5.510669 6.987081 11.066638 2.768445 37 H 3.256433 6.387341 7.988726 10.133153 3.502421 38 H 3.794128 1.917405 4.051975 9.748861 1.934172 39 H 5.280012 3.544847 4.959308 11.540103 2.710778 40 H 7.586876 6.078516 5.815610 15.075744 4.730490 41 H 7.581911 5.305511 5.861630 14.001734 4.714329 42 H 6.413335 3.228129 2.153287 12.907853 4.017076 43 H 3.359356 7.332403 8.683960 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919363 4.961067 45 H 4.111276 8.209232 9.820601 5.633536 7.105766 46 H 2.449960 5.903305 8.063255 5.652172 4.887375 47 H 5.847372 9.634403 11.394756 3.494536 8.903744 48 H 4.845005 7.779921 9.937688 3.494976 7.277154 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458230 5.915309 4.280838 2.221034 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585568 7.055352 5.333669 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688178 8.337501 6.627288 4.732189 27 C 5.224457 5.883585 7.089633 5.357433 4.124226 28 C 7.366641 7.826860 9.445986 7.699123 5.980001 29 C 6.587400 7.148819 8.359956 6.632380 5.509919 30 C 7.549445 8.033869 9.461541 7.706463 6.310486 31 C 8.923874 9.358640 10.762271 9.011568 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626686 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831428 8.593220 6.950191 4.863820 46 H 4.571834 5.323598 6.260972 4.575021 3.717459 47 H 8.306026 8.709633 10.421896 8.682956 6.876285 48 H 7.049860 7.605337 8.620285 6.948000 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828977 4.544744 4.997706 22 C 6.662966 7.301158 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810363 1.470278 9.276800 9.178480 25 C 4.912884 4.341654 7.251661 5.585755 5.076141 26 C 9.126863 9.157731 2.511187 10.493889 10.524525 27 C 8.144114 7.609801 2.482893 9.442479 8.977624 28 C 10.326902 10.156530 3.780587 11.685773 11.535622 29 C 9.465712 8.779348 3.762906 10.747296 10.137000 30 C 10.484847 9.992763 4.273870 11.806906 11.365620 31 C 11.831717 11.212118 5.702387 13.139236 12.575105 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633509 5.471903 5.749081 34 H 2.893320 4.121860 4.800236 4.169340 5.116344 35 H 4.550025 3.846059 4.098697 5.568037 4.993857 36 H 3.346538 3.010268 5.347815 4.128545 3.849188 37 H 4.527172 4.637219 4.296701 5.489205 5.580192 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716397 4.803314 7.103962 4.406803 5.371748 43 H 7.581780 8.340968 2.220628 8.923811 9.593778 44 H 5.799100 4.891736 7.954051 6.368646 5.532803 45 H 9.238806 9.539186 2.745819 10.610353 10.881964 46 H 7.395877 6.665379 2.671191 8.646759 8.018307 47 H 11.250407 11.179502 4.655670 12.619088 12.558319 48 H 9.814875 8.872296 4.630204 11.040462 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078417 8.855041 0.000000 24 C 7.825998 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949303 0.000000 26 C 8.828422 3.025232 11.105839 1.403814 9.022533 27 C 8.041569 3.778205 9.785984 1.403238 7.817365 28 C 9.876118 4.409237 12.213816 2.425990 9.857279 29 C 9.176634 4.960038 11.021591 2.426899 8.762314 30 C 10.039310 5.218966 12.181360 2.803782 9.743126 31 C 11.268911 6.623843 13.453288 4.232318 10.823893 32 H 4.950250 4.211136 4.844957 5.688421 6.038125 33 H 3.197898 3.824631 6.131946 4.666661 3.871361 34 H 2.646680 4.615633 5.107841 6.067935 4.137771 35 H 6.411162 4.871913 5.726666 4.901805 6.528286 36 H 6.153647 5.781688 4.315396 6.398609 6.582581 37 H 7.009777 4.634391 5.932518 5.354976 7.593357 38 H 3.677002 5.670898 5.123912 5.636888 3.138651 39 H 4.687387 7.285909 3.372849 7.435453 4.275814 40 H 5.059320 8.515698 2.162760 9.990760 6.337128 41 H 5.779087 9.440018 2.145572 9.850989 5.538661 42 H 1.081144 6.945252 5.176477 8.215603 3.150730 43 H 7.614843 1.080596 9.826470 2.948716 8.471011 44 H 3.136871 8.480024 6.223237 8.510751 1.081498 45 H 8.942373 2.727345 11.341558 2.165877 9.362315 46 H 7.479876 4.044897 8.891456 2.147419 7.155964 47 H 10.703473 5.067724 13.198256 3.408812 10.743198 48 H 9.534992 5.902241 11.182555 3.410022 8.901808 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707895 5.028297 6.822342 6.262796 7.067315 34 H 7.065999 6.564283 8.294455 7.870172 8.655762 35 H 6.256890 4.668157 7.194355 5.858270 7.028499 36 H 7.707903 6.349605 8.765013 7.592262 8.719510 37 H 6.543163 5.512460 7.634149 6.767565 7.736775 38 H 6.934134 5.335462 7.797965 6.410964 7.574399 39 H 8.812264 7.056624 9.703354 8.133866 9.406227 40 H 11.149388 10.263997 12.389971 11.596253 12.600454 41 H 11.223373 9.518527 12.161475 10.600358 11.882892 42 H 9.150927 8.588385 10.278313 9.779108 10.570086 43 H 2.916672 4.325234 4.253690 5.325342 5.300322 44 H 9.581275 8.231371 10.303963 9.056078 10.066695 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387473 3.251307 0.000000 34 H 10.019266 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267537 4.749929 0.000000 36 H 9.998159 2.496627 4.717013 4.526613 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744732 4.034321 2.601602 3.461029 3.493567 39 H 10.556959 4.320247 4.530260 4.581015 3.546731 40 H 13.959451 4.494254 6.149639 4.650774 6.436860 41 H 13.029531 5.807203 6.601972 6.115737 5.556077 42 H 11.845449 4.914978 3.579815 2.546501 6.846853 43 H 6.634571 5.142897 4.666867 5.398418 5.927470 44 H 11.051060 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863140 7.048861 6.739109 46 H 4.596370 5.574225 4.594984 6.094894 3.779716 47 H 2.676302 8.956377 7.684073 9.112662 8.223833 48 H 2.676193 8.049180 6.786240 8.418460 6.057724 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172997 4.713254 2.411310 0.000000 40 H 4.929342 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420082 7.187053 4.508347 5.357647 4.703175 43 H 6.815520 5.592635 6.667340 8.347186 9.355416 44 H 7.266685 8.339094 3.662640 4.659946 7.155292 45 H 8.033944 6.786142 7.429886 9.305713 11.177196 46 H 5.498504 4.863225 4.476322 6.057106 9.519910 47 H 9.759726 8.564838 8.809386 10.753046 13.285377 48 H 7.824553 7.156772 6.530041 8.121797 11.946773 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485546 7.610396 0.000000 44 H 5.806057 4.167960 9.290786 0.000000 45 H 11.653426 9.142840 2.248908 10.002671 0.000000 46 H 8.511185 8.086810 4.799164 7.546922 4.298550 47 H 13.206599 11.058685 4.699853 11.195286 2.451375 48 H 10.553502 10.223777 6.348142 9.081279 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799769815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000518 -0.000003116 -0.000002166 2 9 0.000000284 -0.000002302 -0.000000795 3 9 -0.000000193 0.000001450 -0.000000262 4 8 -0.000000222 0.000001520 0.000000618 5 7 0.000000061 -0.000000922 0.000002751 6 7 -0.000000008 -0.000000259 -0.000001443 7 7 -0.000000281 0.000000322 0.000003966 8 7 -0.000000230 -0.000000924 0.000005261 9 7 -0.000000263 0.000002392 0.000000009 10 6 -0.000000055 0.000000116 0.000000097 11 6 0.000000125 -0.000000386 -0.000001656 12 6 0.000000086 -0.000001281 0.000001328 13 6 -0.000000082 0.000000407 -0.000000019 14 6 -0.000000040 0.000001092 -0.000002854 15 6 0.000000070 -0.000001089 -0.000001617 16 6 0.000000176 -0.000000730 -0.000000492 17 6 -0.000000209 0.000002008 0.000000386 18 6 0.000000274 -0.000001235 -0.000001300 19 6 0.000000070 -0.000000465 -0.000000493 20 6 -0.000000253 0.000002391 0.000000229 21 6 0.000000244 -0.000002079 0.000003870 22 6 0.000000343 -0.000002837 -0.000001808 23 6 -0.000000130 0.000001127 -0.000000169 24 6 0.000000109 -0.000000461 -0.000001128 25 6 -0.000000002 0.000000146 0.000005006 26 6 0.000000290 -0.000001366 -0.000001228 27 6 -0.000000120 0.000001216 -0.000000778 28 6 0.000000091 -0.000000644 -0.000000991 29 6 -0.000000132 0.000001955 -0.000000448 30 6 -0.000000064 0.000001016 -0.000000527 31 6 -0.000000288 0.000001746 -0.000000202 32 1 0.000000250 -0.000001337 -0.000002160 33 1 0.000000096 -0.000001509 0.000001439 34 1 0.000000277 -0.000002495 0.000000867 35 1 -0.000000156 0.000002071 -0.000002458 36 1 -0.000000075 0.000001586 -0.000002920 37 1 0.000000054 0.000000725 -0.000004114 38 1 -0.000000216 0.000001527 0.000001783 39 1 -0.000000388 0.000002963 0.000000648 40 1 0.000000187 -0.000001427 -0.000000852 41 1 -0.000000443 0.000003604 0.000000511 42 1 0.000000197 -0.000003030 0.000003474 43 1 0.000000498 -0.000003825 -0.000002023 44 1 -0.000000364 0.000001239 0.000006070 45 1 0.000000355 -0.000002659 -0.000001579 46 1 -0.000000224 0.000001902 -0.000000674 47 1 0.000000166 -0.000001366 -0.000001042 48 1 -0.000000383 0.000003222 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000036 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 DE= 2.14D-11 DEPred=-1.36D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.11152063D-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: 0.12068 0.87932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001593 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92023 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 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2.11095 A73 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 -0.00000 0.00000 0.00000 2.09344 A78 2.09046 -0.00000 -0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 -0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09620 -0.00000 -0.00000 0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.401616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712729 2.562051 2 9 0 -3.569343 -1.145713 1.730539 3 9 0 -7.009921 -1.112714 -1.440164 4 8 0 -0.873817 0.292689 -1.257335 5 7 0 -2.132553 2.040585 0.733026 6 7 0 1.550752 -1.017046 0.228919 7 7 0 -1.825367 2.744011 -0.379303 8 7 0 -3.487081 3.761021 0.754729 9 7 0 8.663326 0.924553 -1.671485 10 6 0 -1.561681 -0.208906 -0.138298 11 6 0 -0.886405 -1.561308 0.255631 12 6 0 -1.439516 0.801497 1.027111 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805047 -2.512138 -0.941757 15 6 0 0.478816 -1.382257 0.865495 16 6 0 -3.969024 -0.908905 0.460813 17 6 0 -3.519365 -0.240501 -1.770140 18 6 0 2.652606 -0.967578 1.054373 19 6 0 -5.304029 -1.136675 0.169139 20 6 0 -4.850822 -0.454918 -2.114216 21 6 0 -3.124120 2.658672 1.393078 22 6 0 2.404560 -1.314509 2.360298 23 6 0 -5.722124 -0.899990 -1.132116 24 6 0 3.949584 -0.565401 0.490619 25 6 0 -2.667975 3.763306 -0.322859 26 6 0 5.112974 -0.515787 1.274683 27 6 0 4.036585 -0.219772 -0.866602 28 6 0 6.325368 -0.133872 0.724841 29 6 0 5.244019 0.163740 -1.428399 30 6 0 6.398414 0.209061 -0.633941 31 6 0 7.646700 0.603396 -1.205778 32 1 0 -1.526326 -2.011773 1.020289 33 1 0 -0.381739 1.026953 1.184766 34 1 0 -1.860916 0.400207 1.948565 35 1 0 -0.152377 -2.098503 -1.711922 36 1 0 -1.796673 -2.676625 -1.370951 37 1 0 -0.403208 -3.478140 -0.625124 38 1 0 -1.073604 1.247771 -1.313412 39 1 0 -2.815784 0.099182 -2.521704 40 1 0 -5.988854 -1.485960 0.932594 41 1 0 -5.210558 -0.283222 -3.122436 42 1 0 -3.537362 2.281083 2.318027 43 1 0 3.087668 -1.359741 3.196362 44 1 0 -2.682483 4.530209 -1.085281 45 1 0 5.078438 -0.778173 2.326767 46 1 0 3.139424 -0.256349 -1.473952 47 1 0 7.217691 -0.099644 1.340647 48 1 0 5.299218 0.428886 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610016 4.273436 6.297647 0.000000 5 N 5.074699 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337302 8.722392 3.130957 4.813519 7 N 5.929268 4.756347 6.548233 2.772250 1.351461 8 N 7.155210 5.003501 6.401660 4.786113 2.189776 9 N 9.352502 12.864602 15.806792 9.567020 11.116573 10 C 3.860811 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671447 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916593 4.080394 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261117 9.980392 4.400901 5.661277 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958096 3.845185 6.111470 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139854 5.872823 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141734 5.201621 6.621353 25 C 7.071419 5.396978 6.623929 4.017142 2.090296 26 C 4.702048 8.717066 12.437496 6.550298 7.702342 27 C 4.977345 8.090281 11.097370 4.952508 6.762121 28 C 6.077176 9.997028 13.545307 7.479254 8.732970 29 C 6.294782 9.453513 12.320249 6.121585 7.912529 30 C 6.766916 10.333555 13.497427 7.299380 8.831787 31 C 8.191442 11.725228 14.758609 8.526336 10.072649 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269225 3.896045 7.443200 2.597141 2.072888 34 H 3.415771 2.314332 6.347021 3.356147 2.059651 35 H 4.385581 4.943077 6.933365 2.538685 5.199126 36 H 4.784626 3.886553 5.443213 3.111494 5.176061 37 H 3.822166 4.584079 7.064573 3.852313 5.940668 38 H 5.207314 4.606856 6.389665 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850860 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453328 42 H 5.865795 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819842 11.113942 6.185411 6.699324 44 H 8.004502 6.397770 7.120059 4.610581 3.131596 45 H 4.432605 8.676099 12.666101 7.030069 7.904669 46 H 4.910274 7.487809 10.185466 4.056411 6.159577 47 H 6.775011 10.844647 14.532177 8.507404 9.611287 48 H 7.118726 9.942346 12.448712 6.294217 8.255019 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963201 2.254247 0.000000 9 N 7.613807 10.723472 12.710802 0.000000 10 C 3.236538 2.974447 4.501665 10.401258 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589696 2.429041 3.609086 10.457772 1.547261 13 C 4.676622 3.424646 4.417046 11.843394 1.535092 14 C 3.025818 5.383727 7.030214 10.099180 2.554001 15 C 1.299097 4.887215 6.495685 8.873773 2.558902 16 C 5.525703 4.317969 4.703921 12.941582 2.577641 17 C 5.505029 3.702887 4.731616 12.238670 2.548810 18 C 1.377645 5.990289 7.755334 6.865801 4.445027 19 C 6.856085 5.240382 5.256581 14.238103 3.867873 20 C 6.840060 4.732489 5.278710 13.591584 3.844895 21 C 6.059752 2.198949 1.324540 12.302139 3.606845 22 C 2.315221 6.470647 7.940421 7.774370 4.816264 23 C 7.400057 5.387967 5.502784 14.510722 4.332961 24 C 2.454967 6.712603 8.607652 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759069 4.127520 26 C 3.746239 7.842354 9.618856 4.833166 6.829473 27 C 2.831109 6.586650 8.664929 4.833638 5.645452 28 C 4.880870 8.714117 10.557237 3.511223 7.934494 29 C 4.216774 7.598330 9.692193 3.511351 6.936914 30 C 5.074218 8.609378 10.595652 2.591960 7.986455 31 C 6.468753 9.746043 11.737771 1.163423 9.305570 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970875 2.734714 4.159713 9.485877 2.161044 34 H 4.074956 3.303581 3.919787 11.141785 2.194438 35 H 2.799475 5.293837 7.179042 9.319717 2.834256 36 H 4.064362 5.510670 6.987080 11.066634 2.768445 37 H 3.256430 6.387342 7.988725 10.133145 3.502421 38 H 3.794131 1.917405 4.051976 9.748872 1.934172 39 H 5.280012 3.544846 4.959307 11.540108 2.710778 40 H 7.586877 6.078515 5.815609 15.075749 4.730490 41 H 7.581912 5.305510 5.861628 14.001737 4.714329 42 H 6.413341 3.228129 2.153288 12.907873 4.017076 43 H 3.359356 7.332399 8.683957 7.746090 5.836166 44 H 7.100665 2.103225 2.150503 11.919387 4.961067 45 H 4.111276 8.209209 9.820576 5.633535 7.105757 46 H 2.449960 5.903353 8.063303 5.652172 4.887393 47 H 5.847372 9.634391 11.394743 3.494536 8.903740 48 H 4.845005 7.779967 9.937737 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749409 4.804531 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439540 22 C 3.914202 4.586042 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178118 6.532586 24 C 4.943059 5.585574 7.055354 5.333667 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147462 26 C 6.174473 6.688173 8.337498 6.627292 4.732190 27 C 5.224457 5.883607 7.089641 5.357424 4.124227 28 C 7.366641 7.826859 9.445985 7.699125 5.980001 29 C 6.587400 7.148840 8.359965 6.632371 5.509920 30 C 7.549445 8.033880 9.461546 7.706460 6.310486 31 C 8.923875 9.358652 10.762276 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626686 43 H 4.947907 5.465528 7.199474 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831412 8.593213 6.950200 4.863820 46 H 4.571834 5.323631 6.260986 4.575004 3.717460 47 H 8.306027 8.709626 10.421893 8.682961 6.876285 48 H 7.049861 7.605366 8.620298 6.947987 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662966 7.301156 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810364 1.470278 9.276802 9.178481 25 C 4.912884 4.341654 7.251663 5.585755 5.076140 26 C 9.126862 9.157729 2.511187 10.493887 10.524522 27 C 8.144121 7.609808 2.482893 9.442486 8.977630 28 C 10.326902 10.156528 3.780587 11.685773 11.535621 29 C 9.465720 8.779356 3.762906 10.747303 10.137006 30 C 10.484851 9.992766 4.273870 11.806909 11.365623 31 C 11.831722 11.212122 5.702387 13.139240 12.575108 32 H 2.737901 3.859546 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633512 5.471903 5.749080 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993856 36 H 3.346536 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580192 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103966 4.406802 5.371746 43 H 7.581780 8.340966 2.220628 8.923812 9.593778 44 H 5.799100 4.891736 7.954053 6.368646 5.532802 45 H 9.238801 9.539179 2.745818 10.610348 10.881959 46 H 7.395889 6.665392 2.671192 8.646769 8.018316 47 H 11.250404 11.179499 4.655670 12.619086 12.558316 48 H 9.814886 8.872307 4.630204 11.040471 10.194970 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078415 8.855041 0.000000 24 C 7.826006 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949311 0.000000 26 C 8.828416 3.025231 11.105837 1.403814 9.022524 27 C 8.041598 3.778206 9.785989 1.403238 7.817397 28 C 9.876117 4.409236 12.213816 2.425990 9.857277 29 C 9.176665 4.960038 11.021597 2.426899 8.762348 30 C 10.039325 5.218966 12.181363 2.803782 9.743143 31 C 11.268930 6.623843 13.453291 4.232318 10.823914 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666668 3.871360 34 H 2.646680 4.615631 5.107841 6.067941 4.137770 35 H 6.411162 4.871914 5.726664 4.901803 6.528287 36 H 6.153646 5.781690 4.315395 6.398608 6.582581 37 H 7.009777 4.634394 5.932517 5.354973 7.593358 38 H 3.677003 5.670895 5.123912 5.636891 3.138651 39 H 4.687386 7.285908 3.372849 7.435453 4.275813 40 H 5.059320 8.515699 2.162760 9.990762 6.337128 41 H 5.779086 9.440018 2.145572 9.850989 5.538659 42 H 1.081144 6.945250 5.176475 8.215611 3.150730 43 H 7.614840 1.080596 9.826470 2.948716 8.471007 44 H 3.136871 8.480020 6.223237 8.510759 1.081498 45 H 8.942351 2.727344 11.341553 2.165877 9.362289 46 H 7.479919 4.044897 8.891465 2.147419 7.156013 47 H 10.703462 5.067723 13.198254 3.408812 10.743185 48 H 9.535035 5.902241 11.182564 3.410022 8.901859 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707890 5.028322 6.822341 6.262821 7.067328 34 H 7.065996 6.564302 8.294455 7.870191 8.655773 35 H 6.256894 4.668147 7.194357 5.858261 7.028496 36 H 7.707906 6.349598 8.765015 7.592254 8.719507 37 H 6.543169 5.512443 7.634152 6.767549 7.736768 38 H 6.934127 5.335481 7.797962 6.410984 7.574408 39 H 8.812261 7.056632 9.703352 8.133874 9.406230 40 H 11.149387 10.264003 12.389971 11.596260 12.600458 41 H 11.223370 9.518532 12.161473 10.600364 11.882894 42 H 9.150921 8.588412 10.278313 9.779137 10.570101 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581266 8.231405 10.303960 9.056115 10.066713 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387487 3.251306 0.000000 34 H 10.019278 2.606012 1.778809 0.000000 35 H 8.269344 3.059450 4.267538 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776005 37 H 9.044176 2.473664 4.855104 4.877537 1.774104 38 H 8.744742 4.034321 2.601602 3.461029 3.493568 39 H 10.556963 4.320248 4.530260 4.581015 3.546731 40 H 13.959455 4.494255 6.149639 4.650774 6.436858 41 H 13.029534 5.807204 6.601972 6.115737 5.556076 42 H 11.845467 4.914977 3.579816 2.546501 6.846852 43 H 6.634570 5.142897 4.666864 5.398416 5.927472 44 H 11.051082 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863120 7.048847 6.739117 46 H 4.596370 5.574224 4.595023 6.094923 3.779697 47 H 2.676302 8.956378 7.684065 9.112656 8.223838 48 H 2.676193 8.049180 6.786274 8.418486 6.057710 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172999 4.713255 2.411310 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420080 7.187052 4.508347 5.357646 4.703174 43 H 6.815521 5.592637 6.667336 8.347184 9.355417 44 H 7.266686 8.339095 3.662641 4.659945 7.155291 45 H 8.033952 6.786157 7.429871 9.305706 11.177192 46 H 5.498490 4.863197 4.476355 6.057119 9.519919 47 H 9.759731 8.564846 8.809377 10.753041 13.285376 48 H 7.824541 7.156749 6.530071 8.121809 11.946782 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610394 0.000000 44 H 5.806056 4.167960 9.290782 0.000000 45 H 11.653421 9.142819 2.248907 10.002644 0.000000 46 H 8.511193 8.086850 4.799165 7.546974 4.298550 47 H 13.206595 11.058675 4.699852 11.195272 2.451375 48 H 10.553511 10.223817 6.348142 9.081333 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1797520400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3568 3015. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000467 -0.000003145 -0.000002096 2 9 0.000000297 -0.000002302 -0.000000774 3 9 -0.000000157 0.000001458 -0.000000250 4 8 -0.000000200 0.000001490 0.000000602 5 7 0.000000038 -0.000001042 0.000002910 6 7 0.000000073 -0.000000241 -0.000001367 7 7 -0.000000190 0.000000392 0.000003753 8 7 -0.000000082 -0.000001067 0.000005236 9 7 -0.000000281 0.000002391 0.000000016 10 6 -0.000000015 0.000000101 0.000000080 11 6 0.000000109 -0.000000388 -0.000001683 12 6 0.000000116 -0.000001357 0.000001313 13 6 -0.000000037 0.000000431 0.000000009 14 6 -0.000000035 0.000001105 -0.000002858 15 6 0.000000152 -0.000001063 -0.000001658 16 6 0.000000107 -0.000000750 -0.000000448 17 6 -0.000000256 0.000002008 0.000000308 18 6 0.000000201 -0.000001229 -0.000001422 19 6 0.000000057 -0.000000453 -0.000000529 20 6 -0.000000273 0.000002379 0.000000251 21 6 0.000000097 -0.000001850 0.000003834 22 6 0.000000384 -0.000002825 -0.000001851 23 6 -0.000000132 0.000001129 -0.000000168 24 6 0.000000099 -0.000000470 -0.000001122 25 6 -0.000000162 0.000000220 0.000005132 26 6 0.000000211 -0.000001388 -0.000001253 27 6 -0.000000138 0.000001208 -0.000000718 28 6 0.000000093 -0.000000679 -0.000000909 29 6 -0.000000232 0.000001967 -0.000000475 30 6 -0.000000105 0.000001016 -0.000000522 31 6 -0.000000148 0.000001786 -0.000000260 32 1 0.000000227 -0.000001343 -0.000002141 33 1 0.000000122 -0.000001498 0.000001435 34 1 0.000000262 -0.000002498 0.000000877 35 1 -0.000000159 0.000002072 -0.000002447 36 1 -0.000000085 0.000001587 -0.000002921 37 1 0.000000054 0.000000724 -0.000004107 38 1 -0.000000236 0.000001543 0.000001804 39 1 -0.000000370 0.000002958 0.000000642 40 1 0.000000194 -0.000001418 -0.000000853 41 1 -0.000000435 0.000003600 0.000000513 42 1 0.000000228 -0.000003039 0.000003455 43 1 0.000000500 -0.000003832 -0.000002010 44 1 -0.000000346 0.000001202 0.000006075 45 1 0.000000371 -0.000002695 -0.000001587 46 1 -0.000000207 0.000001935 -0.000000654 47 1 0.000000198 -0.000001394 -0.000001047 48 1 -0.000000376 0.000003264 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 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= 2.77D-11 DEPred=-9.40D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.30823267D-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: 0.50275 0.49725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000737 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 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-3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000007 0.000004 NO Predicted change in Energy=-3.668496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712721 2.562055 2 9 0 -3.569345 -1.145714 1.730539 3 9 0 -7.009919 -1.112719 -1.440170 4 8 0 -0.873816 0.292691 -1.257332 5 7 0 -2.132556 2.040586 0.733026 6 7 0 1.550753 -1.017045 0.228921 7 7 0 -1.825369 2.744013 -0.379302 8 7 0 -3.487088 3.761021 0.754726 9 7 0 8.663327 0.924546 -1.671490 10 6 0 -1.561681 -0.208905 -0.138296 11 6 0 -0.886404 -1.561306 0.255635 12 6 0 -1.439519 0.801499 1.027113 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805045 -2.512137 -0.941752 15 6 0 0.478817 -1.382253 0.865498 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519363 -0.240502 -1.770140 18 6 0 2.652607 -0.967576 1.054375 19 6 0 -5.304028 -1.136678 0.169136 20 6 0 -4.850819 -0.454921 -2.114219 21 6 0 -3.124126 2.658672 1.393076 22 6 0 2.404560 -1.314502 2.360301 23 6 0 -5.722122 -0.899994 -1.132120 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667979 3.763306 -0.322860 26 6 0 5.112978 -0.515800 1.274679 27 6 0 4.036583 -0.219762 -0.866600 28 6 0 6.325373 -0.133887 0.724836 29 6 0 5.244017 0.163749 -1.428398 30 6 0 6.398415 0.209057 -0.633944 31 6 0 7.646701 0.603391 -1.205782 32 1 0 -1.526325 -2.011770 1.020293 33 1 0 -0.381743 1.026957 1.184769 34 1 0 -1.860920 0.400210 1.948567 35 1 0 -0.152376 -2.098502 -1.711919 36 1 0 -1.796671 -2.676625 -1.370946 37 1 0 -0.403205 -3.478138 -0.625119 38 1 0 -1.073604 1.247773 -1.313410 39 1 0 -2.815781 0.099182 -2.521704 40 1 0 -5.988854 -1.485963 0.932590 41 1 0 -5.210553 -0.283225 -3.122439 42 1 0 -3.537370 2.281082 2.318024 43 1 0 3.087669 -1.359731 3.196366 44 1 0 -2.682486 4.530209 -1.085282 45 1 0 5.078445 -0.778196 2.326761 46 1 0 3.139419 -0.256329 -1.473946 47 1 0 7.217697 -0.099669 1.340638 48 1 0 5.299213 0.428904 -2.478912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074697 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337304 8.722391 3.130956 4.813522 7 N 5.929266 4.756348 6.548235 2.772250 1.351461 8 N 7.155209 5.003501 6.401660 4.786113 2.189777 9 N 9.352502 12.864604 15.806789 9.567020 11.116580 10 C 3.860811 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671446 2.970287 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023485 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139853 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141734 5.201620 6.621357 25 C 7.071417 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717071 12.437498 6.550301 7.702355 27 C 4.977345 8.090281 11.097367 4.952504 6.762119 28 C 6.077176 9.997033 13.545308 7.479256 8.732981 29 C 6.294782 9.453514 12.320245 6.121582 7.912528 30 C 6.766916 10.333558 13.497425 7.299380 8.831793 31 C 8.191442 11.725231 14.758607 8.526336 10.072655 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269223 3.896045 7.443201 2.597141 2.072888 34 H 3.415771 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943075 6.933361 2.538686 5.199126 36 H 4.784627 3.886550 5.443211 3.111496 5.176061 37 H 3.822168 4.584078 7.064572 3.852313 5.940668 38 H 5.207311 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325362 3.850859 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865796 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185409 6.699324 44 H 8.004500 6.397771 7.120061 4.610580 3.131596 45 H 4.432605 8.676106 12.666105 7.030073 7.904686 46 H 4.910274 7.487806 10.185460 4.056403 6.159567 47 H 6.775011 10.844654 14.532179 8.507408 9.611302 48 H 7.118726 9.942344 12.448707 6.294211 8.255014 6 7 8 9 10 6 N 0.000000 7 N 5.090548 0.000000 8 N 6.963204 2.254247 0.000000 9 N 7.613807 10.723477 12.710810 0.000000 10 C 3.236539 2.974447 4.501665 10.401259 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589699 2.429041 3.609086 10.457777 1.547261 13 C 4.676623 3.424647 4.417045 11.843394 1.535092 14 C 3.025816 5.383728 7.030213 10.099178 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525704 4.317970 4.703921 12.941583 2.577641 17 C 5.505028 3.702887 4.731614 12.238668 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240383 5.256581 14.238103 3.867873 20 C 6.840059 4.732490 5.278709 13.591581 3.844895 21 C 6.059756 2.198949 1.324540 12.302147 3.606845 22 C 2.315221 6.470646 7.940423 7.774370 4.816265 23 C 7.400056 5.387968 5.502783 14.510720 4.332961 24 C 2.454967 6.712606 8.607658 5.395741 5.558478 25 C 6.399524 1.323683 1.353564 11.759075 4.127519 26 C 3.746239 7.842365 9.618871 4.833165 6.829477 27 C 2.831109 6.586645 8.664926 4.833638 5.645450 28 C 4.880870 8.714127 10.557252 3.511223 7.934497 29 C 4.216773 7.598327 9.692191 3.511351 6.936913 30 C 5.074218 8.609382 10.595659 2.591960 7.986456 31 C 6.468753 9.746048 11.737779 1.163423 9.305571 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970880 2.734713 4.159713 9.485884 2.161044 34 H 4.074960 3.303581 3.919787 11.141791 2.194438 35 H 2.799474 5.293838 7.179041 9.319714 2.834256 36 H 4.064361 5.510671 6.987079 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133140 3.502421 38 H 3.794131 1.917406 4.051976 9.748873 1.934172 39 H 5.280011 3.544846 4.959305 11.540105 2.710778 40 H 7.586878 6.078517 5.815610 15.075749 4.730490 41 H 7.581910 5.305511 5.861627 14.001733 4.714329 42 H 6.413345 3.228129 2.153288 12.907883 4.017075 43 H 3.359356 7.332397 8.683958 7.746090 5.836165 44 H 7.100666 2.103225 2.150503 11.919393 4.961067 45 H 4.111276 8.209225 9.820597 5.633535 7.105764 46 H 2.449960 5.903340 8.063291 5.652172 4.887387 47 H 5.847372 9.634406 11.394764 3.494535 8.903745 48 H 4.845005 7.779959 9.937730 3.494976 7.277166 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586044 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585249 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688183 8.337501 6.627287 4.732190 27 C 5.224457 5.883605 7.089639 5.357425 4.124227 28 C 7.366641 7.826868 9.445988 7.699120 5.980001 29 C 6.587400 7.148840 8.359963 6.632371 5.509919 30 C 7.549445 8.033885 9.461546 7.706457 6.310486 31 C 8.923874 9.358657 10.762276 9.011562 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711052 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465529 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831426 8.593218 6.950194 4.863821 46 H 4.571834 5.323624 6.260980 4.575008 3.717460 47 H 8.306026 8.709639 10.421897 8.682955 6.876285 48 H 7.049860 7.605363 8.620293 6.947989 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308986 6.828985 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178480 25 C 4.912884 4.341653 7.251665 5.585756 5.076140 26 C 9.126866 9.157730 2.511187 10.493891 10.524523 27 C 8.144120 7.609804 2.482893 9.442484 8.977626 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465719 8.779352 3.762906 10.747301 10.137002 30 C 10.484852 9.992765 4.273870 11.806909 11.365621 31 C 11.831722 11.212120 5.702387 13.139240 12.575106 32 H 2.737902 3.859547 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846056 4.098696 5.568033 4.993853 36 H 3.346534 3.010269 5.347814 4.128540 3.849187 37 H 4.527170 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803311 7.103971 4.406800 5.371744 43 H 7.581781 8.340966 2.220628 8.923814 9.593778 44 H 5.799101 4.891736 7.954055 6.368647 5.532802 45 H 9.238807 9.539183 2.745819 10.610354 10.881962 46 H 7.395885 6.665385 2.671192 8.646765 8.018310 47 H 11.250409 11.179501 4.655670 12.619090 12.558317 48 H 9.814883 8.872301 4.630204 11.040467 10.194964 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826012 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949315 0.000000 26 C 8.828430 3.025231 11.105839 1.403814 9.022536 27 C 8.041596 3.778206 9.785986 1.403238 7.817392 28 C 9.876131 4.409236 12.213817 2.425990 9.857289 29 C 9.176665 4.960038 11.021593 2.426899 8.762345 30 C 10.039333 5.218966 12.181362 2.803782 9.743149 31 C 11.268938 6.623843 13.453290 4.232318 10.823920 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666674 3.871360 34 H 2.646680 4.615634 5.107841 6.067947 4.137770 35 H 6.411161 4.871914 5.726661 4.901802 6.528287 36 H 6.153645 5.781689 4.315393 6.398606 6.582582 37 H 7.009776 4.634393 5.932516 5.354969 7.593357 38 H 3.677002 5.670893 5.123913 5.636891 3.138651 39 H 4.687384 7.285907 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990763 6.337129 41 H 5.779084 9.440017 2.145572 9.850987 5.538659 42 H 1.081144 6.945254 5.176473 8.215618 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471005 44 H 3.136871 8.480019 6.223238 8.510762 1.081498 45 H 8.942371 2.727345 11.341557 2.165877 9.362308 46 H 7.479910 4.044897 8.891460 2.147419 7.156000 47 H 10.703481 5.067723 13.198256 3.408812 10.743202 48 H 9.535030 5.902241 11.182559 3.410022 8.901850 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707901 5.028322 6.822353 6.262822 7.067334 34 H 7.066006 6.564302 8.294465 7.870192 8.655779 35 H 6.256890 4.668148 7.194353 5.858261 7.028493 36 H 7.707902 6.349598 8.765011 7.592254 8.719505 37 H 6.543161 5.512445 7.634144 6.767549 7.736764 38 H 6.934132 5.335476 7.797966 6.410979 7.574408 39 H 8.812261 7.056627 9.703352 8.133869 9.406227 40 H 11.149391 10.264002 12.389974 11.596258 12.600459 41 H 11.223370 9.518528 12.161473 10.600358 11.882891 42 H 9.150937 8.588411 10.278328 9.779138 10.570110 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581278 8.231399 10.303972 9.056111 10.066718 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387494 3.251305 0.000000 34 H 10.019284 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717015 4.526611 1.776005 37 H 9.044172 2.473664 4.855104 4.877537 1.774104 38 H 8.744743 4.034321 2.601602 3.461029 3.493568 39 H 10.556960 4.320249 4.530260 4.581015 3.546729 40 H 13.959456 4.494255 6.149639 4.650774 6.436855 41 H 13.029530 5.807205 6.601972 6.115736 5.556073 42 H 11.845476 4.914976 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666863 5.398418 5.927472 44 H 11.051087 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863137 7.048862 6.739112 46 H 4.596370 5.574224 4.595016 6.094918 3.779702 47 H 2.676302 8.956377 7.684079 9.112669 8.223833 48 H 2.676193 8.049180 6.786271 8.418484 6.057712 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420078 7.187051 4.508346 5.357644 4.703173 43 H 6.815521 5.592637 6.667334 8.347183 9.355420 44 H 7.266687 8.339095 3.662640 4.659944 7.155293 45 H 8.033947 6.786145 7.429879 9.305708 11.177198 46 H 5.498494 4.863204 4.476344 6.057111 9.519916 47 H 9.759725 8.564836 8.809384 10.753042 13.285380 48 H 7.824543 7.156751 6.530063 8.121802 11.946778 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806056 4.167960 9.290780 0.000000 45 H 11.653423 9.142841 2.248908 10.002662 0.000000 46 H 8.511187 8.086842 4.799165 7.546959 4.298550 47 H 13.206596 11.058695 4.699853 11.195289 2.451375 48 H 10.553504 10.223813 6.348142 9.081323 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796730904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1274 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000411 -0.000003168 -0.000002029 2 9 0.000000315 -0.000002313 -0.000000733 3 9 -0.000000106 0.000001469 -0.000000232 4 8 -0.000000158 0.000001442 0.000000580 5 7 0.000000025 -0.000001138 0.000003074 6 7 0.000000203 -0.000000217 -0.000001322 7 7 -0.000000080 0.000000452 0.000003550 8 7 0.000000119 -0.000001227 0.000005202 9 7 -0.000000358 0.000002361 0.000000052 10 6 0.000000032 0.000000065 0.000000068 11 6 0.000000063 -0.000000372 -0.000001717 12 6 0.000000140 -0.000001416 0.000001294 13 6 0.000000004 0.000000464 0.000000002 14 6 -0.000000025 0.000001097 -0.000002864 15 6 0.000000240 -0.000001069 -0.000001665 16 6 -0.000000000 -0.000000782 -0.000000407 17 6 -0.000000305 0.000002011 0.000000233 18 6 0.000000125 -0.000001203 -0.000001500 19 6 0.000000057 -0.000000442 -0.000000566 20 6 -0.000000312 0.000002361 0.000000287 21 6 -0.000000083 -0.000001654 0.000003813 22 6 0.000000430 -0.000002817 -0.000001923 23 6 -0.000000132 0.000001135 -0.000000176 24 6 0.000000096 -0.000000476 -0.000001116 25 6 -0.000000376 0.000000331 0.000005261 26 6 0.000000081 -0.000001388 -0.000001293 27 6 -0.000000174 0.000001163 -0.000000639 28 6 0.000000060 -0.000000715 -0.000000703 29 6 -0.000000440 0.000001920 -0.000000553 30 6 -0.000000220 0.000000978 -0.000000468 31 6 0.000000245 0.000001920 -0.000000443 32 1 0.000000209 -0.000001349 -0.000002120 33 1 0.000000158 -0.000001491 0.000001431 34 1 0.000000245 -0.000002508 0.000000888 35 1 -0.000000157 0.000002085 -0.000002438 36 1 -0.000000099 0.000001591 -0.000002921 37 1 0.000000051 0.000000732 -0.000004100 38 1 -0.000000273 0.000001574 0.000001834 39 1 -0.000000343 0.000002965 0.000000639 40 1 0.000000206 -0.000001415 -0.000000859 41 1 -0.000000428 0.000003603 0.000000518 42 1 0.000000262 -0.000003034 0.000003416 43 1 0.000000497 -0.000003834 -0.000002010 44 1 -0.000000324 0.000001159 0.000006088 45 1 0.000000376 -0.000002658 -0.000001583 46 1 -0.000000168 0.000001910 -0.000000646 47 1 0.000000245 -0.000001352 -0.000001043 48 1 -0.000000335 0.000003251 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000048 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 DE= -3.14D-11 DEPred=-3.67D-12 R= 8.55D+00 Trust test= 8.55D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.07129055D-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: 0.56300 0.43700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 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1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 -0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 -0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 -0.00000 -0.00000 -0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 -0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 -0.00000 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0.00596 D25 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D26 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D27 3.14123 -0.00000 -0.00000 -0.00000 -0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 0.00000 0.00000 -0.92506 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98929 -0.00000 0.00000 0.00000 0.00000 -2.98928 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82388 D35 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 0.00000 0.00000 0.00000 0.00000 1.17115 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 0.00000 0.00000 -0.89307 D39 1.15736 0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 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0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12379 -0.00000 -0.00001 -0.00000 -0.00001 -3.12380 D90 0.01808 -0.00000 -0.00001 -0.00000 -0.00001 0.01807 D91 0.01640 -0.00000 -0.00001 -0.00000 -0.00001 0.01639 D92 -3.12491 -0.00000 -0.00001 -0.00000 -0.00001 -3.12492 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 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=-2.199907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712733 2.562050 2 9 0 -3.569342 -1.145710 1.730541 3 9 0 -7.009923 -1.112712 -1.440160 4 8 0 -0.873817 0.292686 -1.257337 5 7 0 -2.132550 2.040585 0.733022 6 7 0 1.550752 -1.017047 0.228919 7 7 0 -1.825365 2.744009 -0.379308 8 7 0 -3.487077 3.761023 0.754725 9 7 0 8.663324 0.924561 -1.671482 10 6 0 -1.561681 -0.208907 -0.138300 11 6 0 -0.886405 -1.561309 0.255631 12 6 0 -1.439514 0.801497 1.027109 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805048 -2.512141 -0.941756 15 6 0 0.478816 -1.382258 0.865495 16 6 0 -3.969024 -0.908903 0.460815 17 6 0 -3.519366 -0.240504 -1.770140 18 6 0 2.652605 -0.967580 1.054374 19 6 0 -5.304029 -1.136673 0.169142 20 6 0 -4.850823 -0.454920 -2.114215 21 6 0 -3.124116 2.658674 1.393075 22 6 0 2.404559 -1.314512 2.360298 23 6 0 -5.722125 -0.899990 -1.132113 24 6 0 3.949583 -0.565401 0.490620 25 6 0 -2.667973 3.763305 -0.322864 26 6 0 5.112974 -0.515794 1.274682 27 6 0 4.036582 -0.219764 -0.866599 28 6 0 6.325369 -0.133878 0.724841 29 6 0 5.244016 0.163751 -1.428396 30 6 0 6.398412 0.209065 -0.633939 31 6 0 7.646699 0.603402 -1.205775 32 1 0 -1.526327 -2.011773 1.020289 33 1 0 -0.381737 1.026953 1.184762 34 1 0 -1.860913 0.400209 1.948564 35 1 0 -0.152377 -2.098506 -1.711922 36 1 0 -1.796674 -2.676627 -1.370951 37 1 0 -0.403210 -3.478143 -0.625123 38 1 0 -1.073604 1.247768 -1.313416 39 1 0 -2.815785 0.099177 -2.521705 40 1 0 -5.988854 -1.485955 0.932599 41 1 0 -5.210560 -0.283226 -3.122435 42 1 0 -3.537357 2.281087 2.318025 43 1 0 3.087667 -1.359745 3.196362 44 1 0 -2.682481 4.530207 -1.085287 45 1 0 5.078440 -0.778189 2.326764 46 1 0 3.139420 -0.256335 -1.473947 47 1 0 7.217692 -0.099655 1.340645 48 1 0 5.299213 0.428904 -2.478910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753460 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074701 3.634816 6.201191 2.932762 0.000000 6 N 2.562362 5.337301 8.722392 3.130957 4.813517 7 N 5.929271 4.756346 6.548232 2.772250 1.351461 8 N 7.155212 5.003500 6.401660 4.786114 2.189777 9 N 9.352503 12.864599 15.806792 9.567019 11.116567 10 C 3.860813 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970286 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916592 4.080396 6.380226 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229543 1.352045 3.591979 3.738472 3.485142 17 C 6.259292 3.616167 3.612980 2.747032 3.659569 18 C 2.537943 6.261115 9.980392 4.400902 5.661275 19 C 6.536949 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660828 21 C 5.958098 3.845184 6.111470 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139856 5.872824 23 C 7.497995 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642539 11.141734 5.201621 6.621349 25 C 7.071422 5.396977 6.623928 4.017142 2.090296 26 C 4.702048 8.717065 12.437496 6.550300 7.702343 27 C 4.977345 8.090278 11.097369 4.952505 6.762112 28 C 6.077176 9.997027 13.545307 7.479256 8.732969 29 C 6.294782 9.453510 12.320248 6.121582 7.912519 30 C 6.766916 10.333553 13.497427 7.299379 8.831781 31 C 8.191442 11.725226 14.758609 8.526335 10.072643 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269229 3.896045 7.443200 2.597141 2.072888 34 H 3.415772 2.314331 6.347022 3.356147 2.059651 35 H 4.385580 4.943078 6.933367 2.538685 5.199126 36 H 4.784625 3.886555 5.443214 3.111493 5.176061 37 H 3.822164 4.584080 7.064574 3.852313 5.940668 38 H 5.207316 4.606855 6.389664 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850861 40 H 6.938576 2.570315 2.609957 5.841488 5.229474 41 H 8.361062 5.195079 2.599193 4.755796 5.453328 42 H 5.865797 3.476937 6.140076 4.881742 2.131563 43 H 2.446002 6.819840 11.113941 6.185412 6.699325 44 H 8.004505 6.397768 7.120058 4.610581 3.131596 45 H 4.432605 8.676099 12.666102 7.030073 7.904674 46 H 4.910274 7.487805 10.185464 4.056404 6.159564 47 H 6.775011 10.844647 14.532178 8.507407 9.611288 48 H 7.118726 9.942342 12.448711 6.294211 8.255006 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963199 2.254247 0.000000 9 N 7.613807 10.723466 12.710793 0.000000 10 C 3.236537 2.974447 4.501665 10.401256 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589693 2.429041 3.609086 10.457766 1.547261 13 C 4.676622 3.424645 4.417046 11.843393 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887215 6.495685 8.873773 2.558903 16 C 5.525703 4.317968 4.703920 12.941580 2.577641 17 C 5.505029 3.702886 4.731617 12.238670 2.548810 18 C 1.377645 5.990289 7.755332 6.865801 4.445027 19 C 6.856085 5.240381 5.256581 14.238102 3.867873 20 C 6.840060 4.732488 5.278711 13.591584 3.844895 21 C 6.059750 2.198949 1.324540 12.302130 3.606846 22 C 2.315221 6.470649 7.940422 7.774370 4.816265 23 C 7.400057 5.387966 5.502784 14.510722 4.332961 24 C 2.454967 6.712600 8.607649 5.395741 5.558476 25 C 6.399520 1.323683 1.353564 11.759062 4.127519 26 C 3.746239 7.842357 9.618857 4.833166 6.829474 27 C 2.831108 6.586641 8.664918 4.833638 5.645448 28 C 4.880870 8.714118 10.557236 3.511224 7.934494 29 C 4.216773 7.598320 9.692181 3.511352 6.936911 30 C 5.074218 8.609373 10.595645 2.591960 7.986453 31 C 6.468754 9.746037 11.737764 1.163423 9.305568 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970872 2.734714 4.159713 9.485871 2.161044 34 H 4.074953 3.303581 3.919787 11.141779 2.194438 35 H 2.799476 5.293837 7.179042 9.319719 2.834256 36 H 4.064363 5.510669 6.987080 11.066636 2.768445 37 H 3.256431 6.387341 7.988726 10.133149 3.502421 38 H 3.794130 1.917405 4.051976 9.748869 1.934172 39 H 5.280012 3.544847 4.959309 11.540108 2.710778 40 H 7.586877 6.078514 5.815608 15.075747 4.730490 41 H 7.581912 5.305510 5.861630 14.001738 4.714329 42 H 6.413338 3.228129 2.153288 12.907864 4.017076 43 H 3.359356 7.332401 8.683958 7.746090 5.836166 44 H 7.100663 2.103225 2.150503 11.919380 4.961067 45 H 4.111276 8.209216 9.820582 5.633536 7.105760 46 H 2.449960 5.903338 8.063288 5.652172 4.887387 47 H 5.847372 9.634394 11.394745 3.494536 8.903741 48 H 4.845005 7.779952 9.937721 3.494976 7.277164 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458231 5.915309 4.280838 2.221034 19 C 4.438829 4.407617 2.451930 4.833926 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586043 6.197381 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178118 6.532586 24 C 4.943059 5.585571 7.055354 5.333668 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688173 8.337499 6.627291 4.732189 27 C 5.224457 5.883599 7.089639 5.357427 4.124227 28 C 7.366641 7.826857 9.445986 7.699125 5.980001 29 C 6.587400 7.148832 8.359962 6.632374 5.509919 30 C 7.549445 8.033875 9.461544 7.706461 6.310486 31 C 8.923875 9.358647 10.762275 9.011567 7.720852 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951987 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626685 43 H 4.947907 5.465528 7.199474 5.797006 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831415 8.593215 6.950197 4.863820 46 H 4.571834 5.323620 6.260982 4.575010 3.717460 47 H 8.306027 8.709627 10.421894 8.682960 6.876285 48 H 7.049861 7.605355 8.620294 6.947992 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782933 4.308988 6.828979 4.544743 4.997706 22 C 6.662966 7.301157 1.373800 8.015929 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810364 1.470278 9.276801 9.178482 25 C 4.912883 4.341654 7.251662 5.585754 5.076140 26 C 9.126862 9.157730 2.511187 10.493887 10.524523 27 C 8.144119 7.609807 2.482893 9.442484 8.977629 28 C 10.326901 10.156529 3.780587 11.685773 11.535622 29 C 9.465718 8.779355 3.762906 10.747301 10.137006 30 C 10.484850 9.992766 4.273870 11.806908 11.365623 31 C 11.831720 11.212122 5.702388 13.139239 12.575109 32 H 2.737901 3.859545 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749080 34 H 2.893320 4.121860 4.800236 4.169340 5.116344 35 H 4.550025 3.846059 4.098697 5.568037 4.993857 36 H 3.346538 3.010268 5.347815 4.128545 3.849188 37 H 4.527172 4.637219 4.296701 5.489205 5.580192 38 H 4.022758 2.899189 4.939518 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716396 4.803315 7.103963 4.406802 5.371748 43 H 7.581779 8.340967 2.220628 8.923811 9.593778 44 H 5.799099 4.891736 7.954053 6.368644 5.532801 45 H 9.238801 9.539182 2.745818 10.610349 10.881960 46 H 7.395886 6.665389 2.671192 8.646766 8.018315 47 H 11.250404 11.179500 4.655670 12.619086 12.558317 48 H 9.814883 8.872305 4.630204 11.040469 10.194969 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078416 8.855041 0.000000 24 C 7.826002 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632854 7.949308 0.000000 26 C 8.828416 3.025231 11.105838 1.403814 9.022526 27 C 8.041588 3.778205 9.785988 1.403238 7.817387 28 C 9.876115 4.409236 12.213816 2.425990 9.857277 29 C 9.176654 4.960038 11.021596 2.426899 8.762337 30 C 10.039319 5.218966 12.181362 2.803782 9.743137 31 C 11.268923 6.623843 13.453291 4.232319 10.823907 32 H 4.950250 4.211136 4.844957 5.688421 6.038124 33 H 3.197898 3.824629 6.131946 4.666664 3.871361 34 H 2.646680 4.615630 5.107841 6.067938 4.137770 35 H 6.411162 4.871914 5.726666 4.901804 6.528287 36 H 6.153647 5.781689 4.315396 6.398608 6.582581 37 H 7.009777 4.634393 5.932518 5.354974 7.593357 38 H 3.677003 5.670897 5.123912 5.636891 3.138651 39 H 4.687387 7.285909 3.372849 7.435454 4.275814 40 H 5.059319 8.515698 2.162760 9.990761 6.337126 41 H 5.779087 9.440018 2.145572 9.850990 5.538660 42 H 1.081144 6.945249 5.176476 8.215606 3.150730 43 H 7.614840 1.080596 9.826470 2.948715 8.471008 44 H 3.136871 8.480022 6.223236 8.510757 1.081498 45 H 8.942356 2.727344 11.341554 2.165877 9.362297 46 H 7.479905 4.044897 8.891463 2.147419 7.155998 47 H 10.703463 5.067723 13.198255 3.408812 10.743188 48 H 9.535020 5.902241 11.182563 3.410022 8.901843 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718203 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707890 5.028312 6.822340 6.262811 7.067322 34 H 7.065994 6.564294 8.294453 7.870183 8.655767 35 H 6.256893 4.668150 7.194357 5.858264 7.028497 36 H 7.707906 6.349600 8.765015 7.592257 8.719509 37 H 6.543168 5.512449 7.634152 6.767555 7.736772 38 H 6.934130 5.335476 7.797964 6.410978 7.574406 39 H 8.812263 7.056631 9.703353 8.133873 9.406230 40 H 11.149387 10.264002 12.389970 11.596258 12.600456 41 H 11.223372 9.518532 12.161475 10.600363 11.882894 42 H 9.150920 8.588402 10.278310 9.779126 10.570094 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581269 8.231395 10.303961 9.056104 10.066708 45 H 1.084859 3.405125 2.129818 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387481 3.251307 0.000000 34 H 10.019272 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267537 4.749929 0.000000 36 H 9.998158 2.496627 4.717013 4.526612 1.776005 37 H 9.044180 2.473664 4.855104 4.877537 1.774104 38 H 8.744740 4.034321 2.601602 3.461029 3.493568 39 H 10.556964 4.320247 4.530260 4.581016 3.546731 40 H 13.959454 4.494254 6.149639 4.650774 6.436860 41 H 13.029535 5.807203 6.601972 6.115737 5.556077 42 H 11.845459 4.914978 3.579815 2.546501 6.846853 43 H 6.634571 5.142896 4.666865 5.398415 5.927471 44 H 11.051075 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863125 7.048849 6.739115 46 H 4.596371 5.574224 4.595009 6.094913 3.779703 47 H 2.676302 8.956377 7.684066 9.112656 8.223837 48 H 2.676193 8.049180 6.786261 8.418476 6.057715 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172997 4.713254 2.411310 0.000000 40 H 4.929342 6.131454 6.056195 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300650 42 H 6.420081 7.187052 4.508347 5.357647 4.703174 43 H 6.815520 5.592636 6.667339 8.347185 9.355416 44 H 7.266685 8.339094 3.662640 4.659946 7.155290 45 H 8.033950 6.786153 7.429876 9.305709 11.177192 46 H 5.498495 4.863206 4.476346 6.057116 9.519917 47 H 9.759730 8.564845 8.809380 10.753044 13.285375 48 H 7.824545 7.156757 6.530062 8.121807 11.946779 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485545 7.610393 0.000000 44 H 5.806056 4.167960 9.290784 0.000000 45 H 11.653423 9.142822 2.248907 10.002652 0.000000 46 H 8.511192 8.086836 4.799165 7.546958 4.298550 47 H 13.206597 11.058675 4.699853 11.195276 2.451375 48 H 10.553510 10.223803 6.348142 9.081317 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798275462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2302 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2082 124. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000450 -0.000003135 -0.000002139 2 9 0.000000279 -0.000002297 -0.000000814 3 9 -0.000000201 0.000001451 -0.000000264 4 8 -0.000000212 0.000001510 0.000000619 5 7 0.000000015 -0.000000943 0.000002853 6 7 -0.000000020 -0.000000265 -0.000001374 7 7 -0.000000230 0.000000316 0.000003897 8 7 -0.000000158 -0.000001009 0.000005264 9 7 -0.000000240 0.000002401 -0.000000005 10 6 -0.000000046 0.000000092 0.000000098 11 6 0.000000126 -0.000000386 -0.000001647 12 6 0.000000098 -0.000001298 0.000001317 13 6 -0.000000091 0.000000410 -0.000000015 14 6 -0.000000036 0.000001104 -0.000002854 15 6 0.000000140 -0.000001066 -0.000001658 16 6 0.000000177 -0.000000735 -0.000000469 17 6 -0.000000206 0.000002007 0.000000386 18 6 0.000000233 -0.000001220 -0.000001435 19 6 0.000000079 -0.000000461 -0.000000493 20 6 -0.000000261 0.000002389 0.000000225 21 6 0.000000206 -0.000002020 0.000003847 22 6 0.000000359 -0.000002839 -0.000001795 23 6 -0.000000125 0.000001127 -0.000000167 24 6 0.000000095 -0.000000457 -0.000001173 25 6 -0.000000086 0.000000216 0.000005041 26 6 0.000000278 -0.000001375 -0.000001239 27 6 -0.000000068 0.000001236 -0.000000777 28 6 0.000000145 -0.000000617 -0.000001111 29 6 -0.000000068 0.000001965 -0.000000361 30 6 -0.000000056 0.000001033 -0.000000576 31 6 -0.000000461 0.000001688 -0.000000113 32 1 0.000000244 -0.000001339 -0.000002157 33 1 0.000000102 -0.000001504 0.000001438 34 1 0.000000274 -0.000002492 0.000000862 35 1 -0.000000161 0.000002068 -0.000002451 36 1 -0.000000077 0.000001587 -0.000002920 37 1 0.000000054 0.000000725 -0.000004113 38 1 -0.000000218 0.000001533 0.000001781 39 1 -0.000000381 0.000002962 0.000000646 40 1 0.000000187 -0.000001425 -0.000000852 41 1 -0.000000442 0.000003603 0.000000509 42 1 0.000000220 -0.000003019 0.000003438 43 1 0.000000526 -0.000003829 -0.000001987 44 1 -0.000000355 0.000001229 0.000006067 45 1 0.000000358 -0.000002687 -0.000001551 46 1 -0.000000217 0.000001919 -0.000000655 47 1 0.000000166 -0.000001386 -0.000001042 48 1 -0.000000391 0.000003233 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001644 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 0.000000031 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= 2.27D-12 DEPred=-2.20D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.98268774D-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: 0.82805 0.17195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000766 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 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 0.000008 0.000004 NO Predicted change in Energy=-8.957623D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712720 2.562054 2 9 0 -3.569345 -1.145715 1.730538 3 9 0 -7.009919 -1.112719 -1.440171 4 8 0 -0.873816 0.292692 -1.257331 5 7 0 -2.132557 2.040586 0.733028 6 7 0 1.550753 -1.017044 0.228920 7 7 0 -1.825370 2.744013 -0.379299 8 7 0 -3.487089 3.761020 0.754728 9 7 0 8.663329 0.924543 -1.671491 10 6 0 -1.561681 -0.208904 -0.138296 11 6 0 -0.886404 -1.561305 0.255634 12 6 0 -1.439520 0.801499 1.027114 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805045 -2.512136 -0.941754 15 6 0 0.478817 -1.382252 0.865497 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519363 -0.240501 -1.770140 18 6 0 2.652607 -0.967575 1.054375 19 6 0 -5.304028 -1.136679 0.169135 20 6 0 -4.850819 -0.454919 -2.114219 21 6 0 -3.124128 2.658671 1.393078 22 6 0 2.404560 -1.314501 2.360300 23 6 0 -5.722122 -0.899994 -1.132120 24 6 0 3.949585 -0.565401 0.490619 25 6 0 -2.667980 3.763306 -0.322857 26 6 0 5.112977 -0.515794 1.274680 27 6 0 4.036584 -0.219767 -0.866602 28 6 0 6.325372 -0.133882 0.724837 29 6 0 5.244019 0.163742 -1.428400 30 6 0 6.398415 0.209056 -0.633945 31 6 0 7.646702 0.603388 -1.205782 32 1 0 -1.526325 -2.011771 1.020292 33 1 0 -0.381743 1.026957 1.184770 34 1 0 -1.860920 0.400208 1.948567 35 1 0 -0.152376 -2.098500 -1.711920 36 1 0 -1.796671 -2.676624 -1.370948 37 1 0 -0.403205 -3.478137 -0.625121 38 1 0 -1.073604 1.247774 -1.313409 39 1 0 -2.815781 0.099183 -2.521704 40 1 0 -5.988854 -1.485965 0.932589 41 1 0 -5.210553 -0.283223 -3.122439 42 1 0 -3.537372 2.281080 2.318025 43 1 0 3.087668 -1.359730 3.196365 44 1 0 -2.682487 4.530210 -1.085279 45 1 0 5.078443 -0.778185 2.326763 46 1 0 3.139422 -0.256339 -1.473949 47 1 0 7.217696 -0.099660 1.340640 48 1 0 5.299216 0.428892 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074696 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130957 4.813523 7 N 5.929264 4.756348 6.548234 2.772250 1.351461 8 N 7.155207 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864605 15.806790 9.567021 11.116583 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671445 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080393 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261120 9.980392 4.400900 5.661280 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958094 3.845185 6.111469 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139852 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141734 5.201621 6.621358 25 C 7.071416 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717071 12.437497 6.550300 7.702352 27 C 4.977345 8.090283 11.097368 4.952506 6.762124 28 C 6.077176 9.997033 13.545307 7.479256 8.732980 29 C 6.294782 9.453515 12.320246 6.121585 7.912533 30 C 6.766916 10.333558 13.497426 7.299381 8.831795 31 C 8.191442 11.725232 14.758608 8.526337 10.072658 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269221 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943075 6.933361 2.538686 5.199126 36 H 4.784627 3.886550 5.443211 3.111496 5.176061 37 H 3.822169 4.584078 7.064572 3.852313 5.940668 38 H 5.207310 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865795 3.476937 6.140073 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185408 6.699323 44 H 8.004498 6.397771 7.120060 4.610581 3.131596 45 H 4.432605 8.676105 12.666104 7.030071 7.904681 46 H 4.910274 7.487809 10.185462 4.056407 6.159576 47 H 6.775011 10.844653 14.532178 8.507406 9.611299 48 H 7.118726 9.942346 12.448709 6.294215 8.255022 6 7 8 9 10 6 N 0.000000 7 N 5.090549 0.000000 8 N 6.963205 2.254247 0.000000 9 N 7.613807 10.723480 12.710814 0.000000 10 C 3.236539 2.974447 4.501665 10.401260 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589700 2.429041 3.609086 10.457779 1.547261 13 C 4.676623 3.424647 4.417045 11.843395 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887214 6.495685 8.873773 2.558902 16 C 5.525704 4.317970 4.703920 12.941584 2.577641 17 C 5.505028 3.702887 4.731614 12.238669 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240383 5.256581 14.238104 3.867873 20 C 6.840059 4.732489 5.278708 13.591582 3.844895 21 C 6.059757 2.198949 1.324540 12.302150 3.606845 22 C 2.315221 6.470645 7.940422 7.774370 4.816264 23 C 7.400056 5.387968 5.502783 14.510721 4.332961 24 C 2.454967 6.712607 8.607659 5.395741 5.558479 25 C 6.399525 1.323683 1.353564 11.759079 4.127519 26 C 3.746239 7.842363 9.618868 4.833166 6.829476 27 C 2.831109 6.586651 8.664932 4.833638 5.645452 28 C 4.880870 8.714126 10.557251 3.511223 7.934497 29 C 4.216774 7.598333 9.692198 3.511351 6.936915 30 C 5.074218 8.609384 10.595662 2.591960 7.986457 31 C 6.468753 9.746051 11.737783 1.163423 9.305572 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970881 2.734713 4.159713 9.485886 2.161044 34 H 4.074961 3.303581 3.919787 11.141793 2.194438 35 H 2.799474 5.293838 7.179041 9.319714 2.834256 36 H 4.064361 5.510671 6.987079 11.066631 2.768446 37 H 3.256427 6.387342 7.988725 10.133139 3.502421 38 H 3.794131 1.917406 4.051976 9.748875 1.934172 39 H 5.280011 3.544846 4.959305 11.540106 2.710778 40 H 7.586878 6.078517 5.815609 15.075750 4.730490 41 H 7.581911 5.305511 5.861626 14.001734 4.714329 42 H 6.413345 3.228129 2.153288 12.907886 4.017075 43 H 3.359356 7.332396 8.683957 7.746090 5.836165 44 H 7.100667 2.103225 2.150503 11.919397 4.961067 45 H 4.111276 8.209219 9.820591 5.633535 7.105761 46 H 2.449960 5.903349 8.063301 5.652172 4.887391 47 H 5.847372 9.634402 11.394760 3.494536 8.903744 48 H 4.845005 7.779968 9.937740 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688181 8.337500 6.627288 4.732190 27 C 5.224457 5.883609 7.089641 5.357423 4.124227 28 C 7.366641 7.826867 9.445988 7.699121 5.980001 29 C 6.587400 7.148844 8.359964 6.632370 5.509919 30 C 7.549445 8.033886 9.461547 7.706457 6.310486 31 C 8.923874 9.358659 10.762277 9.011561 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465528 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831422 8.593216 6.950195 4.863821 46 H 4.571834 5.323631 6.260983 4.575005 3.717460 47 H 8.306026 8.709636 10.421896 8.682957 6.876285 48 H 7.049860 7.605368 8.620296 6.947986 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308985 6.828985 4.544742 4.997703 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178480 25 C 4.912884 4.341653 7.251666 5.585755 5.076139 26 C 9.126865 9.157729 2.511187 10.493890 10.524523 27 C 8.144121 7.609806 2.482893 9.442485 8.977627 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465720 8.779354 3.762906 10.747302 10.137004 30 C 10.484853 9.992766 4.273870 11.806910 11.365622 31 C 11.831723 11.212121 5.702388 13.139241 12.575107 32 H 2.737902 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550022 3.846056 4.098696 5.568033 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849188 37 H 4.527170 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803311 7.103971 4.406800 5.371743 43 H 7.581781 8.340966 2.220628 8.923814 9.593778 44 H 5.799101 4.891736 7.954055 6.368647 5.532802 45 H 9.238805 9.539181 2.745818 10.610353 10.881960 46 H 7.395888 6.665388 2.671192 8.646767 8.018312 47 H 11.250408 11.179500 4.655670 12.619089 12.558317 48 H 9.814885 8.872304 4.630204 11.040469 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826013 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949316 0.000000 26 C 8.828428 3.025231 11.105839 1.403814 9.022534 27 C 8.041601 3.778206 9.785987 1.403238 7.817398 28 C 9.876130 4.409236 12.213817 2.425990 9.857288 29 C 9.176670 4.960038 11.021595 2.426899 8.762352 30 C 10.039336 5.218966 12.181362 2.803782 9.743151 31 C 11.268941 6.623843 13.453291 4.232318 10.823923 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824628 6.131946 4.666675 3.871360 34 H 2.646680 4.615634 5.107841 6.067947 4.137770 35 H 6.411161 4.871915 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582582 37 H 7.009776 4.634394 5.932516 5.354969 7.593358 38 H 3.677002 5.670892 5.123913 5.636892 3.138651 39 H 4.687384 7.285906 3.372849 7.435452 4.275812 40 H 5.059319 8.515701 2.162760 9.990764 6.337129 41 H 5.779084 9.440017 2.145572 9.850988 5.538659 42 H 1.081144 6.945253 5.176473 8.215619 3.150730 43 H 7.614841 1.080596 9.826471 2.948716 8.471004 44 H 3.136871 8.480018 6.223238 8.510763 1.081498 45 H 8.942366 2.727344 11.341556 2.165877 9.362302 46 H 7.479918 4.044897 8.891462 2.147419 7.156010 47 H 10.703478 5.067723 13.198256 3.408812 10.743199 48 H 9.535038 5.902241 11.182561 3.410022 8.901860 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707899 5.028326 6.822352 6.262827 7.067336 34 H 7.066005 6.564305 8.294465 7.870196 8.655780 35 H 6.256891 4.668146 7.194354 5.858259 7.028493 36 H 7.707903 6.349597 8.765012 7.592252 8.719505 37 H 6.543163 5.512442 7.634145 6.767546 7.736763 38 H 6.934130 5.335480 7.797966 6.410983 7.574410 39 H 8.812261 7.056629 9.703351 8.133871 9.406228 40 H 11.149391 10.264003 12.389974 11.596260 12.600459 41 H 11.223370 9.518529 12.161472 10.600360 11.882891 42 H 9.150935 8.588416 10.278327 9.779143 10.570112 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581275 8.231405 10.303970 9.056118 10.066721 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387496 3.251305 0.000000 34 H 10.019286 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717015 4.526611 1.776005 37 H 9.044170 2.473664 4.855104 4.877537 1.774104 38 H 8.744745 4.034321 2.601602 3.461029 3.493568 39 H 10.556962 4.320250 4.530260 4.581015 3.546729 40 H 13.959457 4.494255 6.149639 4.650774 6.436855 41 H 13.029531 5.807205 6.601972 6.115736 5.556074 42 H 11.845479 4.914976 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666862 5.398417 5.927472 44 H 11.051091 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863132 7.048858 6.739114 46 H 4.596370 5.574224 4.595023 6.094923 3.779699 47 H 2.676302 8.956377 7.684077 9.112667 8.223834 48 H 2.676193 8.049180 6.786278 8.418489 6.057710 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420078 7.187051 4.508346 5.357644 4.703172 43 H 6.815521 5.592638 6.667333 8.347183 9.355420 44 H 7.266687 8.339095 3.662641 4.659944 7.155293 45 H 8.033948 6.786149 7.429875 9.305707 11.177197 46 H 5.498491 4.863198 4.476351 6.057114 9.519918 47 H 9.759727 8.564838 8.809382 10.753042 13.285380 48 H 7.824540 7.156747 6.530069 8.121805 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485544 7.610396 0.000000 44 H 5.806056 4.167960 9.290779 0.000000 45 H 11.653422 9.142835 2.248907 10.002656 0.000000 46 H 8.511189 8.086850 4.799165 7.546969 4.298550 47 H 13.206595 11.058692 4.699853 11.195285 2.451375 48 H 10.553506 10.223821 6.348142 9.081333 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796386750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2423 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2533 2088. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000445 -0.000003135 -0.000002184 2 9 0.000000293 -0.000002299 -0.000000788 3 9 -0.000000206 0.000001453 -0.000000258 4 8 -0.000000208 0.000001526 0.000000602 5 7 -0.000000008 -0.000000863 0.000002838 6 7 -0.000000041 -0.000000247 -0.000001398 7 7 -0.000000260 0.000000253 0.000003947 8 7 -0.000000189 -0.000000960 0.000005334 9 7 -0.000000293 0.000002385 0.000000022 10 6 -0.000000069 0.000000060 0.000000142 11 6 0.000000115 -0.000000341 -0.000001658 12 6 0.000000073 -0.000001276 0.000001327 13 6 -0.000000117 0.000000421 -0.000000080 14 6 -0.000000030 0.000001100 -0.000002860 15 6 0.000000166 -0.000001108 -0.000001624 16 6 0.000000179 -0.000000721 -0.000000515 17 6 -0.000000155 0.000001992 0.000000457 18 6 0.000000231 -0.000001209 -0.000001394 19 6 0.000000086 -0.000000459 -0.000000477 20 6 -0.000000265 0.000002387 0.000000215 21 6 0.000000288 -0.000002134 0.000003840 22 6 0.000000376 -0.000002862 -0.000001781 23 6 -0.000000132 0.000001133 -0.000000160 24 6 0.000000093 -0.000000459 -0.000001181 25 6 -0.000000051 0.000000214 0.000004956 26 6 0.000000274 -0.000001381 -0.000001210 27 6 -0.000000100 0.000001228 -0.000000815 28 6 0.000000124 -0.000000629 -0.000001053 29 6 -0.000000139 0.000001950 -0.000000364 30 6 -0.000000094 0.000001027 -0.000000549 31 6 -0.000000255 0.000001759 -0.000000210 32 1 0.000000246 -0.000001341 -0.000002157 33 1 0.000000096 -0.000001511 0.000001433 34 1 0.000000289 -0.000002489 0.000000841 35 1 -0.000000165 0.000002069 -0.000002439 36 1 -0.000000079 0.000001587 -0.000002921 37 1 0.000000053 0.000000724 -0.000004111 38 1 -0.000000224 0.000001518 0.000001793 39 1 -0.000000383 0.000002950 0.000000636 40 1 0.000000183 -0.000001418 -0.000000856 41 1 -0.000000449 0.000003601 0.000000499 42 1 0.000000220 -0.000002986 0.000003427 43 1 0.000000532 -0.000003832 -0.000001995 44 1 -0.000000369 0.000001239 0.000006062 45 1 0.000000351 -0.000002690 -0.000001550 46 1 -0.000000221 0.000001914 -0.000000640 47 1 0.000000177 -0.000001384 -0.000001034 48 1 -0.000000388 0.000003245 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001644 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 0.000000031 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 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.36597903D-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= 5.24893242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004036 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 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-0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.731152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712754 2.562054 2 9 0 -3.569342 -1.145693 1.730549 3 9 0 -7.009927 -1.112709 -1.440147 4 8 0 -0.873815 0.292666 -1.257345 5 7 0 -2.132535 2.040587 0.733003 6 7 0 1.550747 -1.017051 0.228926 7 7 0 -1.825350 2.744000 -0.379334 8 7 0 -3.487052 3.761033 0.754694 9 7 0 8.663305 0.924609 -1.671473 10 6 0 -1.561679 -0.208915 -0.138302 11 6 0 -0.886409 -1.561317 0.255638 12 6 0 -1.439506 0.801498 1.027098 13 6 0 -3.038334 -0.457160 -0.476491 14 6 0 -0.805055 -2.512157 -0.941742 15 6 0 0.478813 -1.382267 0.865501 16 6 0 -3.969024 -0.908896 0.460822 17 6 0 -3.519366 -0.240517 -1.770139 18 6 0 2.652603 -0.967590 1.054379 19 6 0 -5.304031 -1.136662 0.169153 20 6 0 -4.850825 -0.454931 -2.114210 21 6 0 -3.124095 2.658688 1.393053 22 6 0 2.404559 -1.314531 2.360301 23 6 0 -5.722127 -0.899989 -1.132103 24 6 0 3.949578 -0.565403 0.490625 25 6 0 -2.667951 3.763301 -0.322898 26 6 0 5.112982 -0.515849 1.274672 27 6 0 4.036562 -0.219701 -0.866579 28 6 0 6.325372 -0.133920 0.724832 29 6 0 5.243992 0.163827 -1.428374 30 6 0 6.398400 0.209088 -0.633933 31 6 0 7.646682 0.603439 -1.205767 32 1 0 -1.526333 -2.011773 1.020299 33 1 0 -0.381727 1.026950 1.184748 34 1 0 -1.860905 0.400219 1.948557 35 1 0 -0.152382 -2.098530 -1.711910 36 1 0 -1.796681 -2.676642 -1.370937 37 1 0 -0.403220 -3.478158 -0.625102 38 1 0 -1.073598 1.247748 -1.313431 39 1 0 -2.815785 0.099154 -2.521708 40 1 0 -5.988856 -1.485935 0.932614 41 1 0 -5.210562 -0.283244 -3.122431 42 1 0 -3.537336 2.281112 2.318008 43 1 0 3.087669 -1.359765 3.196365 44 1 0 -2.682457 4.530196 -1.085328 45 1 0 5.078461 -0.778299 2.326741 46 1 0 3.139390 -0.256233 -1.473915 47 1 0 7.217706 -0.099740 1.340624 48 1 0 5.299176 0.429031 -2.478876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610027 4.273436 6.297647 0.000000 5 N 5.074718 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337296 8.722390 3.130952 4.813503 7 N 5.929288 4.756346 6.548233 2.772248 1.351460 8 N 7.155230 5.003501 6.401667 4.786113 2.189777 9 N 9.352503 12.864585 15.806782 9.567001 11.116522 10 C 3.860821 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841148 12 C 3.671465 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372145 4.139073 2.420147 2.919262 14 C 3.916584 4.080398 6.380227 2.823360 5.029359 15 C 1.749877 4.146303 7.840274 3.023488 4.307276 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261112 9.980391 4.400902 5.661268 19 C 6.536951 2.333921 2.345315 4.868745 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660830 21 C 5.958115 3.845186 6.111476 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139862 5.872831 23 C 7.497997 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642533 11.141731 5.201616 6.621332 25 C 7.071440 5.396978 6.623931 4.017141 2.090296 26 C 4.702049 8.717067 12.437499 6.550309 7.702356 27 C 4.977344 8.090260 11.097358 4.952476 6.762050 28 C 6.077177 9.997025 13.545308 7.479258 8.732969 29 C 6.294781 9.453491 12.320235 6.121553 7.912454 30 C 6.766916 10.333541 13.497420 7.299366 8.831747 31 C 8.191442 11.725213 14.758600 8.526319 10.072602 32 H 2.767057 2.329901 6.077163 3.305130 4.107511 33 H 3.269247 3.896044 7.443201 2.597141 2.072888 34 H 3.415787 2.314331 6.347022 3.356147 2.059651 35 H 4.385574 4.943080 6.933370 2.538683 5.199125 36 H 4.784619 3.886560 5.443217 3.111490 5.176061 37 H 3.822151 4.584083 7.064575 3.852312 5.940668 38 H 5.207329 4.606855 6.389665 0.977365 2.436767 39 H 6.469604 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453331 42 H 5.865813 3.476941 6.140084 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185419 6.699334 44 H 8.004523 6.397768 7.120060 4.610579 3.131596 45 H 4.432607 8.676111 12.666112 7.030094 7.904719 46 H 4.910272 7.487777 10.185446 4.056354 6.159469 47 H 6.775012 10.844651 14.532182 8.507416 9.611306 48 H 7.118725 9.942315 12.448692 6.294169 8.254915 6 7 8 9 10 6 N 0.000000 7 N 5.090532 0.000000 8 N 6.963185 2.254247 0.000000 9 N 7.613806 10.723418 12.710734 0.000000 10 C 3.236531 2.974445 4.501666 10.401239 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589681 2.429041 3.609086 10.457735 1.547261 13 C 4.676618 3.424645 4.417049 11.843379 1.535092 14 C 3.025824 5.383724 7.030215 10.099193 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525699 4.317968 4.703924 12.941567 2.577641 17 C 5.505026 3.702887 4.731621 12.238657 2.548809 18 C 1.377645 5.990283 7.755324 6.865801 4.445025 19 C 6.856082 5.240381 5.256585 14.238090 3.867873 20 C 6.840058 4.732489 5.278716 13.591573 3.844895 21 C 6.059736 2.198949 1.324540 12.302079 3.606846 22 C 2.315221 6.470658 7.940429 7.774371 4.816269 23 C 7.400054 5.387966 5.502789 14.510711 4.332961 24 C 2.454967 6.712583 8.607628 5.395741 5.558470 25 C 6.399507 1.323683 1.353564 11.759004 4.127519 26 C 3.746239 7.842372 9.618871 4.833165 6.829480 27 C 2.831108 6.586573 8.664845 4.833638 5.645423 28 C 4.880870 8.714120 10.557236 3.511223 7.934494 29 C 4.216773 7.598248 9.692100 3.511351 6.936885 30 C 5.074217 8.609336 10.595601 2.591960 7.986440 31 C 6.468752 9.745993 11.737711 1.163423 9.305553 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970856 2.734714 4.159712 9.485835 2.161043 34 H 4.074942 3.303581 3.919787 11.141750 2.194438 35 H 2.799481 5.293834 7.179042 9.319728 2.834256 36 H 4.064367 5.510667 6.987082 11.066645 2.768445 37 H 3.256440 6.387339 7.988727 10.133170 3.502421 38 H 3.794123 1.917404 4.051976 9.748840 1.934172 39 H 5.280010 3.544847 4.959312 11.540094 2.710778 40 H 7.586873 6.078514 5.815613 15.075736 4.730490 41 H 7.581911 5.305511 5.861635 14.001727 4.714329 42 H 6.413324 3.228129 2.153288 12.907815 4.017078 43 H 3.359356 7.332412 8.683967 7.746091 5.836171 44 H 7.100650 2.103225 2.150503 11.919318 4.961066 45 H 4.111276 8.209265 9.820635 5.633535 7.105778 46 H 2.449959 5.903232 8.063179 5.652172 4.887346 47 H 5.847371 9.634416 11.394767 3.494535 8.903748 48 H 4.845004 7.779848 9.937607 3.494976 7.277128 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530070 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575017 3.638152 1.397086 3.635117 4.922969 18 C 3.676289 4.458225 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829794 20 C 4.749407 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533953 3.634702 6.129181 5.439539 22 C 3.914202 4.586049 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585557 7.055349 5.333672 3.585249 25 C 5.644480 3.479058 4.239465 6.575311 6.147462 26 C 6.174473 6.688183 8.337504 6.627284 4.732190 27 C 5.224456 5.883551 7.089619 5.357448 4.124226 28 C 7.366640 7.826858 9.445986 7.699121 5.980001 29 C 6.587399 7.148783 8.359942 6.632395 5.509918 30 C 7.549444 8.033849 9.461534 7.706470 6.310485 31 C 8.923873 9.358618 10.762262 9.011576 7.720851 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751628 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147713 5.092923 3.427759 5.606973 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944155 6.408335 5.626684 43 H 4.947907 5.465536 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036968 7.289718 6.982592 45 H 6.362566 6.831450 8.593230 6.950180 4.863821 46 H 4.571832 5.323546 6.260950 4.575046 3.717458 47 H 8.306026 8.709640 10.421900 8.682951 6.876285 48 H 7.049859 7.605289 8.620264 6.948021 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783694 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782937 4.308992 6.828970 4.544747 4.997711 22 C 6.662967 7.301159 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926105 7.810361 1.470278 9.276797 9.178479 25 C 4.912884 4.341656 7.251656 5.585756 5.076142 26 C 9.126865 9.157735 2.511187 10.493890 10.524528 27 C 8.144101 7.609789 2.482893 9.442469 8.977614 28 C 10.326901 10.156531 3.780588 11.685773 11.535623 29 C 9.465699 8.779336 3.762906 10.747285 10.136990 30 C 10.484839 9.992757 4.273870 11.806899 11.365615 31 C 11.831708 11.212110 5.702387 13.139228 12.575099 32 H 2.737900 3.859543 4.307550 3.970047 4.827127 33 H 4.140080 4.492506 3.633503 5.471903 5.749081 34 H 2.893320 4.121860 4.800230 4.169340 5.116344 35 H 4.550028 3.846061 4.098698 5.568040 4.993859 36 H 3.346542 3.010267 5.347816 4.128549 3.849188 37 H 4.527173 4.637218 4.296704 5.489206 5.580191 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352851 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716402 4.803320 7.103954 4.406809 5.371754 43 H 7.581780 8.340970 2.220628 8.923811 9.593780 44 H 5.799099 4.891737 7.954047 6.368646 5.532803 45 H 9.238814 9.539196 2.745819 10.610360 10.881973 46 H 7.395859 6.665360 2.671191 8.646744 8.018291 47 H 11.250409 11.179507 4.655670 12.619090 12.558323 48 H 9.814857 8.872277 4.630204 11.040446 10.194945 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078421 8.855042 0.000000 24 C 7.825982 2.538497 9.812598 0.000000 25 C 2.091106 7.662525 5.632857 7.949288 0.000000 26 C 8.828428 3.025233 11.105841 1.403814 9.022542 27 C 8.041522 3.778205 9.785975 1.403238 7.817313 28 C 9.876114 4.409238 12.213816 2.425990 9.857278 29 C 9.176583 4.960038 11.021581 2.426899 8.762256 30 C 10.039279 5.218967 12.181354 2.803782 9.743094 31 C 11.268876 6.623844 13.453281 4.232318 10.823855 32 H 4.950252 4.211136 4.844955 5.688422 6.038125 33 H 3.197897 3.824637 6.131946 4.666647 3.871361 34 H 2.646680 4.615635 5.107841 6.067924 4.137770 35 H 6.411162 4.871910 5.726669 4.901808 6.528285 36 H 6.153650 5.781686 4.315399 6.398612 6.582580 37 H 7.009778 4.634387 5.932519 5.354984 7.593356 38 H 3.677003 5.670905 5.123912 5.636882 3.138650 39 H 4.687390 7.285912 3.372849 7.435451 4.275816 40 H 5.059323 8.515697 2.162760 9.990756 6.337128 41 H 5.779092 9.440020 2.145572 9.850988 5.538663 42 H 1.081144 6.945254 5.176483 8.215586 3.150730 43 H 7.614848 1.080596 9.826471 2.948716 8.471019 44 H 3.136871 8.480031 6.223238 8.510737 1.081498 45 H 8.942403 2.727346 11.341565 2.165877 9.362350 46 H 7.479807 4.044896 8.891442 2.147419 7.155886 47 H 10.703482 5.067725 13.198259 3.408812 10.743211 48 H 9.534921 5.902241 11.182541 3.410022 8.901725 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141468 8.078546 7.521072 8.394647 33 H 5.707901 5.028255 6.822340 6.262755 7.067292 34 H 7.066003 6.564252 8.294453 7.870140 8.655744 35 H 6.256885 4.668172 7.194352 5.858285 7.028505 36 H 7.707899 6.349618 8.765012 7.592274 8.719516 37 H 6.543157 5.512487 7.634148 6.767592 7.736789 38 H 6.934142 5.335430 7.797967 6.410931 7.574383 39 H 8.812269 7.056612 9.703355 8.133853 9.406221 40 H 11.149389 10.263988 12.389969 11.596243 12.600448 41 H 11.223376 9.518519 12.161477 10.600349 11.882887 42 H 9.150931 8.588340 10.278308 9.779059 10.570056 43 H 2.916674 4.325235 4.253692 5.325342 5.300323 44 H 9.581286 8.231318 10.303963 9.056018 10.066663 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387447 3.251308 0.000000 34 H 10.019245 2.606014 1.778809 0.000000 35 H 8.269354 3.059450 4.267534 4.749928 0.000000 36 H 9.998166 2.496627 4.717012 4.526614 1.776005 37 H 9.044199 2.473664 4.855102 4.877538 1.774104 38 H 8.744713 4.034321 2.601603 3.461029 3.493566 39 H 10.556952 4.320245 4.530261 4.581016 3.546731 40 H 13.959443 4.494253 6.149639 4.650774 6.436863 41 H 13.029525 5.807200 6.601973 6.115737 5.556079 42 H 11.845414 4.914982 3.579814 2.546502 6.846854 43 H 6.634572 5.142896 4.666874 5.398421 5.927467 44 H 11.051020 6.969050 4.766481 5.190001 7.122773 45 H 4.580784 6.844819 5.863166 7.048881 6.739097 46 H 4.596371 5.574226 4.594922 6.094850 3.779744 47 H 2.676302 8.956377 7.684081 9.112668 8.223826 48 H 2.676193 8.049182 6.786185 8.418418 6.057746 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822592 0.000000 39 H 3.172993 4.713252 2.411311 0.000000 40 H 4.929347 6.131457 6.056196 4.951083 0.000000 41 H 4.522241 6.289249 4.767692 2.498410 4.300651 42 H 6.420087 7.187056 4.508347 5.357652 4.703180 43 H 6.815517 5.592630 6.667348 8.347189 9.355415 44 H 7.266683 8.339093 3.662639 4.659947 7.155291 45 H 8.033934 6.786122 7.429909 9.305724 11.177202 46 H 5.498525 4.863268 4.476269 6.057085 9.519896 47 H 9.759721 8.564829 8.809395 10.753051 13.285378 48 H 7.824572 7.156810 6.529993 8.121776 11.946758 41 42 43 44 45 41 H 0.000000 42 H 6.242915 0.000000 43 H 10.485548 7.610400 0.000000 44 H 5.806058 4.167960 9.290796 0.000000 45 H 11.653435 9.142867 2.248911 10.002709 0.000000 46 H 8.511171 8.086746 4.799164 7.546841 4.298550 47 H 13.206603 11.058691 4.699856 11.195302 2.451375 48 H 10.553488 10.223710 6.348143 9.081190 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803723257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3257 559. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000429 -0.000003173 -0.000002023 2 9 0.000000287 -0.000002304 -0.000000773 3 9 -0.000000117 0.000001466 -0.000000243 4 8 -0.000000183 0.000001456 0.000000590 5 7 0.000000006 -0.000001081 0.000002943 6 7 0.000000191 -0.000000252 -0.000001361 7 7 -0.000000111 0.000000476 0.000003636 8 7 0.000000006 -0.000001206 0.000005221 9 7 -0.000000219 0.000002405 -0.000000014 10 6 0.000000033 0.000000130 0.000000023 11 6 0.000000111 -0.000000423 -0.000001684 12 6 0.000000143 -0.000001420 0.000001291 13 6 0.000000013 0.000000444 0.000000062 14 6 -0.000000031 0.000001097 -0.000002872 15 6 0.000000192 -0.000001026 -0.000001653 16 6 0.000000039 -0.000000781 -0.000000363 17 6 -0.000000337 0.000002029 0.000000194 18 6 0.000000177 -0.000001203 -0.000001503 19 6 0.000000053 -0.000000454 -0.000000546 20 6 -0.000000290 0.000002373 0.000000269 21 6 -0.000000048 -0.000001703 0.000003879 22 6 0.000000384 -0.000002801 -0.000001897 23 6 -0.000000127 0.000001124 -0.000000182 24 6 0.000000084 -0.000000467 -0.000001122 25 6 -0.000000234 0.000000272 0.000005198 26 6 0.000000159 -0.000001384 -0.000001251 27 6 -0.000000144 0.000001177 -0.000000657 28 6 0.000000091 -0.000000670 -0.000000864 29 6 -0.000000254 0.000001939 -0.000000498 30 6 -0.000000059 0.000001032 -0.000000574 31 6 -0.000000257 0.000001752 -0.000000214 32 1 0.000000213 -0.000001346 -0.000002129 33 1 0.000000162 -0.000001497 0.000001441 34 1 0.000000241 -0.000002510 0.000000899 35 1 -0.000000158 0.000002076 -0.000002443 36 1 -0.000000089 0.000001585 -0.000002920 37 1 0.000000052 0.000000730 -0.000004101 38 1 -0.000000259 0.000001558 0.000001833 39 1 -0.000000355 0.000002979 0.000000640 40 1 0.000000202 -0.000001423 -0.000000856 41 1 -0.000000428 0.000003602 0.000000529 42 1 0.000000244 -0.000003044 0.000003425 43 1 0.000000504 -0.000003830 -0.000002003 44 1 -0.000000332 0.000001171 0.000006096 45 1 0.000000363 -0.000002662 -0.000001608 46 1 -0.000000182 0.000001917 -0.000000659 47 1 0.000000204 -0.000001369 -0.000001037 48 1 -0.000000371 0.000003237 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001644 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 0.000000032 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 DE= 1.55D-11 DEPred=-4.73D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.59207294D-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: 0.27459 0.72541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002645 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 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1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 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0.00596 -0.00000 -0.00000 0.00000 -0.00000 0.00596 D25 -3.14025 0.00000 -0.00000 0.00000 -0.00000 -3.14025 D26 0.00680 -0.00000 -0.00000 0.00000 -0.00000 0.00680 D27 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13821 0.00000 0.00000 -0.00000 0.00000 3.13821 D30 -0.92506 -0.00000 -0.00000 0.00000 -0.00000 -0.92506 D31 1.24620 -0.00000 -0.00000 0.00000 -0.00000 1.24620 D32 -2.98928 -0.00000 -0.00000 0.00000 -0.00000 -2.98928 D33 -2.99515 -0.00000 -0.00000 0.00000 -0.00000 -2.99515 D34 -0.82388 -0.00000 -0.00000 0.00000 -0.00000 -0.82388 D35 1.22382 -0.00000 -0.00000 0.00000 -0.00000 1.22382 D36 1.17115 0.00000 -0.00000 0.00000 -0.00000 1.17115 D37 -2.94077 0.00000 -0.00000 0.00000 -0.00000 -2.94078 D38 -0.89307 -0.00000 -0.00000 0.00000 -0.00000 -0.89307 D39 1.15736 0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 -0.00000 0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 0.00000 0.00000 -3.02731 D42 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0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13830 -0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12376 -0.00000 -0.00003 -0.00000 -0.00003 -3.12379 D90 0.01812 -0.00000 -0.00003 -0.00000 -0.00003 0.01808 D91 0.01644 -0.00000 -0.00003 -0.00000 -0.00004 0.01640 D92 -3.12487 -0.00000 -0.00003 -0.00000 -0.00004 -3.12491 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.058912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712739 2.562052 2 9 0 -3.569343 -1.145705 1.730543 3 9 0 -7.009923 -1.112711 -1.440158 4 8 0 -0.873816 0.292680 -1.257339 5 7 0 -2.132546 2.040586 0.733018 6 7 0 1.550750 -1.017048 0.228921 7 7 0 -1.825361 2.744007 -0.379314 8 7 0 -3.487070 3.761026 0.754717 9 7 0 8.663318 0.924574 -1.671481 10 6 0 -1.561680 -0.208910 -0.138300 11 6 0 -0.886406 -1.561311 0.255634 12 6 0 -1.439512 0.801497 1.027106 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805050 -2.512145 -0.941752 15 6 0 0.478815 -1.382261 0.865497 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519365 -0.240507 -1.770140 18 6 0 2.652605 -0.967583 1.054375 19 6 0 -5.304030 -1.136670 0.169144 20 6 0 -4.850823 -0.454923 -2.114214 21 6 0 -3.124110 2.658678 1.393070 22 6 0 2.404559 -1.314518 2.360299 23 6 0 -5.722125 -0.899989 -1.132111 24 6 0 3.949582 -0.565402 0.490621 25 6 0 -2.667966 3.763304 -0.322873 26 6 0 5.112976 -0.515808 1.274679 27 6 0 4.036577 -0.219748 -0.866594 28 6 0 6.325369 -0.133888 0.724838 29 6 0 5.244009 0.163771 -1.428390 30 6 0 6.398408 0.209071 -0.633938 31 6 0 7.646693 0.603412 -1.205774 32 1 0 -1.526329 -2.011773 1.020292 33 1 0 -0.381735 1.026952 1.184759 34 1 0 -1.860911 0.400212 1.948562 35 1 0 -0.152379 -2.098513 -1.711918 36 1 0 -1.796676 -2.676631 -1.370946 37 1 0 -0.403213 -3.478147 -0.625117 38 1 0 -1.073602 1.247763 -1.313420 39 1 0 -2.815784 0.099171 -2.521706 40 1 0 -5.988855 -1.485950 0.932601 41 1 0 -5.210559 -0.283230 -3.122435 42 1 0 -3.537352 2.281094 2.318021 43 1 0 3.087668 -1.359751 3.196363 44 1 0 -2.682474 4.530204 -1.085298 45 1 0 5.078445 -0.778217 2.326758 46 1 0 3.139412 -0.256309 -1.473939 47 1 0 7.217695 -0.099676 1.340639 48 1 0 5.299203 0.428937 -2.478901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074706 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337300 8.722391 3.130955 4.813513 7 N 5.929276 4.756346 6.548233 2.772249 1.351460 8 N 7.155217 5.003501 6.401663 4.786114 2.189777 9 N 9.352502 12.864595 15.806788 9.567013 11.116554 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372145 4.139073 2.420147 2.919261 14 C 3.916589 4.080396 6.380226 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261115 9.980391 4.400901 5.661273 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111473 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139857 5.872826 23 C 7.497996 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642538 11.141733 5.201619 6.621345 25 C 7.071427 5.396978 6.623930 4.017142 2.090296 26 C 4.702048 8.717066 12.437497 6.550302 7.702346 27 C 4.977345 8.090274 11.097366 4.952497 6.762096 28 C 6.077176 9.997027 13.545307 7.479255 8.732968 29 C 6.294781 9.453505 12.320244 6.121574 7.912502 30 C 6.766916 10.333550 13.497424 7.299375 8.831772 31 C 8.191442 11.725222 14.758606 8.526330 10.072632 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314331 6.347022 3.356147 2.059651 35 H 4.385578 4.943078 6.933367 2.538684 5.199126 36 H 4.784623 3.886556 5.443215 3.111493 5.176061 37 H 3.822160 4.584081 7.064574 3.852312 5.940668 38 H 5.207319 4.606856 6.389664 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453329 42 H 5.865802 3.476939 6.140080 4.881742 2.131563 43 H 2.446002 6.819842 11.113942 6.185414 6.699328 44 H 8.004510 6.397769 7.120059 4.610580 3.131596 45 H 4.432606 8.676103 12.666105 7.030078 7.904686 46 H 4.910274 7.487798 10.185459 4.056391 6.159539 47 H 6.775011 10.844648 14.532178 8.507408 9.611292 48 H 7.118726 9.942335 12.448705 6.294199 8.254982 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613806 10.723452 12.710776 0.000000 10 C 3.236535 2.974446 4.501666 10.401251 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589690 2.429041 3.609086 10.457758 1.547261 13 C 4.676621 3.424645 4.417047 11.843388 1.535092 14 C 3.025820 5.383726 7.030215 10.099185 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525702 4.317968 4.703922 12.941576 2.577641 17 C 5.505028 3.702886 4.731618 12.238665 2.548809 18 C 1.377645 5.990287 7.755330 6.865801 4.445026 19 C 6.856084 5.240381 5.256583 14.238098 3.867873 20 C 6.840059 4.732488 5.278713 13.591580 3.844895 21 C 6.059746 2.198949 1.324540 12.302116 3.606846 22 C 2.315221 6.470651 7.940424 7.774370 4.816266 23 C 7.400056 5.387966 5.502786 14.510718 4.332961 24 C 2.454967 6.712595 8.607643 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759045 4.127519 26 C 3.746239 7.842360 9.618860 4.833165 6.829476 27 C 2.831108 6.586622 8.664899 4.833638 5.645442 28 C 4.880870 8.714117 10.557235 3.511223 7.934494 29 C 4.216773 7.598301 9.692159 3.511351 6.936904 30 C 5.074218 8.609362 10.595633 2.591960 7.986450 31 C 6.468753 9.746025 11.737749 1.163423 9.305564 32 H 3.329288 4.966464 6.102479 10.940598 2.143339 33 H 2.970868 2.734714 4.159712 9.485861 2.161044 34 H 4.074951 3.303581 3.919787 11.141772 2.194438 35 H 2.799477 5.293836 7.179042 9.319721 2.834256 36 H 4.064364 5.510669 6.987081 11.066638 2.768445 37 H 3.256434 6.387341 7.988726 10.133154 3.502421 38 H 3.794128 1.917405 4.051976 9.748860 1.934172 39 H 5.280011 3.544846 4.959310 11.540103 2.710778 40 H 7.586876 6.078514 5.815611 15.075744 4.730490 41 H 7.581911 5.305510 5.861632 14.001733 4.714329 42 H 6.413334 3.228129 2.153288 12.907851 4.017077 43 H 3.359356 7.332404 8.683961 7.746090 5.836168 44 H 7.100659 2.103225 2.150503 11.919362 4.961067 45 H 4.111276 8.209228 9.820595 5.633535 7.105765 46 H 2.449960 5.903310 8.063259 5.652172 4.887376 47 H 5.847372 9.634399 11.394750 3.494535 8.903742 48 H 4.845005 7.779925 9.937691 3.494976 7.277155 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397086 3.635117 4.922969 18 C 3.676289 4.458229 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533953 3.634700 6.129180 5.439539 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585567 7.055352 5.333669 3.585249 25 C 5.644480 3.479057 4.239465 6.575312 6.147462 26 C 6.174473 6.688176 8.337500 6.627289 4.732190 27 C 5.224457 5.883587 7.089634 5.357432 4.124226 28 C 7.366641 7.826858 9.445986 7.699124 5.980001 29 C 6.587400 7.148819 8.359956 6.632380 5.509919 30 C 7.549445 8.033868 9.461541 7.706464 6.310486 31 C 8.923874 9.358639 10.762271 9.011569 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873429 3.944153 6.408333 5.626685 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036968 7.289720 6.982592 45 H 6.362566 6.831425 8.593218 6.950193 4.863821 46 H 4.571834 5.323601 6.260973 4.575019 3.717459 47 H 8.306026 8.709630 10.421895 8.682958 6.876285 48 H 7.049860 7.605338 8.620286 6.947999 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308990 6.828976 4.544745 4.997708 22 C 6.662967 7.301157 1.373800 8.015930 8.567423 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810363 1.470278 9.276800 9.178480 25 C 4.912884 4.341654 7.251660 5.585755 5.076141 26 C 9.126863 9.157731 2.511187 10.493888 10.524524 27 C 8.144114 7.609802 2.482893 9.442480 8.977624 28 C 10.326901 10.156529 3.780587 11.685773 11.535621 29 C 9.465712 8.779349 3.762906 10.747297 10.137000 30 C 10.484847 9.992763 4.273870 11.806905 11.365620 31 C 11.831716 11.212117 5.702387 13.139236 12.575105 32 H 2.737901 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633508 5.471903 5.749081 34 H 2.893321 4.121860 4.800235 4.169340 5.116344 35 H 4.550025 3.846059 4.098697 5.568037 4.993857 36 H 3.346538 3.010268 5.347815 4.128545 3.849188 37 H 4.527172 4.637219 4.296702 5.489205 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716399 4.803317 7.103961 4.406805 5.371750 43 H 7.581780 8.340968 2.220628 8.923811 9.593778 44 H 5.799099 4.891736 7.954051 6.368645 5.532802 45 H 9.238805 9.539185 2.745819 10.610352 10.881963 46 H 7.395878 6.665380 2.671192 8.646760 8.018307 47 H 11.250406 11.179501 4.655670 12.619087 12.558318 48 H 9.814876 8.872296 4.630204 11.040462 10.194961 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825997 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632855 7.949302 0.000000 26 C 8.828419 3.025232 11.105839 1.403814 9.022530 27 C 8.041570 3.778206 9.785984 1.403238 7.817367 28 C 9.876114 4.409237 12.213816 2.425990 9.857276 29 C 9.176635 4.960038 11.021591 2.426899 8.762315 30 C 10.039308 5.218966 12.181360 2.803782 9.743125 31 C 11.268910 6.623843 13.453288 4.232318 10.823892 32 H 4.950251 4.211136 4.844957 5.688422 6.038124 33 H 3.197897 3.824632 6.131946 4.666660 3.871360 34 H 2.646680 4.615633 5.107841 6.067935 4.137770 35 H 6.411162 4.871913 5.726666 4.901805 6.528286 36 H 6.153648 5.781688 4.315396 6.398609 6.582581 37 H 7.009777 4.634391 5.932518 5.354977 7.593357 38 H 3.677003 5.670899 5.123912 5.636888 3.138651 39 H 4.687388 7.285909 3.372849 7.435452 4.275814 40 H 5.059321 8.515698 2.162761 9.990760 6.337127 41 H 5.779089 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945251 5.176479 8.215601 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471012 44 H 3.136871 8.480025 6.223236 8.510751 1.081498 45 H 8.942368 2.727345 11.341558 2.165877 9.362310 46 H 7.479880 4.044897 8.891457 2.147419 7.155968 47 H 10.703467 5.067724 13.198255 3.408812 10.743193 48 H 9.534994 5.902241 11.182556 3.410022 8.901811 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707893 5.028298 6.822340 6.262797 7.067314 34 H 7.065997 6.564284 8.294453 7.870172 8.655761 35 H 6.256891 4.668156 7.194356 5.858269 7.028499 36 H 7.707904 6.349605 8.765014 7.592261 8.719511 37 H 6.543166 5.512459 7.634151 6.767564 7.736776 38 H 6.934132 5.335463 7.797963 6.410965 7.574399 39 H 8.812263 7.056625 9.703353 8.133866 9.406226 40 H 11.149388 10.263998 12.389970 11.596254 12.600454 41 H 11.223372 9.518527 12.161474 10.600358 11.882891 42 H 9.150923 8.588386 10.278309 9.779108 10.570084 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581272 8.231374 10.303960 9.056080 10.066695 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387472 3.251307 0.000000 34 H 10.019265 2.606013 1.778809 0.000000 35 H 8.269348 3.059450 4.267537 4.749929 0.000000 36 H 9.998159 2.496627 4.717013 4.526613 1.776005 37 H 9.044185 2.473664 4.855103 4.877538 1.774104 38 H 8.744732 4.034321 2.601602 3.461029 3.493567 39 H 10.556959 4.320247 4.530260 4.581016 3.546731 40 H 13.959451 4.494254 6.149639 4.650774 6.436860 41 H 13.029531 5.807203 6.601972 6.115737 5.556077 42 H 11.845447 4.914979 3.579815 2.546501 6.846854 43 H 6.634571 5.142896 4.666868 5.398418 5.927470 44 H 11.051059 6.969050 4.766481 5.190001 7.122775 45 H 4.580784 6.844820 5.863136 7.048858 6.739111 46 H 4.596370 5.574225 4.594987 6.094897 3.779714 47 H 2.676302 8.956377 7.684070 9.112659 8.223834 48 H 2.676193 8.049180 6.786242 8.418461 6.057723 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411310 0.000000 40 H 4.929343 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420083 7.187054 4.508347 5.357649 4.703177 43 H 6.815519 5.592634 6.667341 8.347186 9.355416 44 H 7.266685 8.339094 3.662640 4.659946 7.155290 45 H 8.033946 6.786145 7.429884 9.305712 11.177196 46 H 5.498502 4.863222 4.476325 6.057107 9.519911 47 H 9.759727 8.564841 8.809383 10.753044 13.285376 48 H 7.824552 7.156770 6.530043 8.121797 11.946773 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485546 7.610395 0.000000 44 H 5.806057 4.167960 9.290787 0.000000 45 H 11.653425 9.142834 2.248908 10.002666 0.000000 46 H 8.511185 8.086813 4.799165 7.546927 4.298550 47 H 13.206598 11.058679 4.699854 11.195281 2.451375 48 H 10.553502 10.223778 6.348143 9.081283 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799775027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1449 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000474 -0.000003147 -0.000002059 2 9 0.000000296 -0.000002307 -0.000000771 3 9 -0.000000120 0.000001463 -0.000000239 4 8 -0.000000179 0.000001479 0.000000586 5 7 0.000000187 -0.000001173 0.000002835 6 7 0.000000150 -0.000000213 -0.000001400 7 7 -0.000000206 0.000000413 0.000003758 8 7 0.000000056 -0.000001038 0.000005026 9 7 -0.000000281 0.000002399 0.000000015 10 6 0.000000030 0.000000119 0.000000034 11 6 0.000000106 -0.000000402 -0.000001683 12 6 0.000000093 -0.000001318 0.000001299 13 6 -0.000000004 0.000000443 0.000000026 14 6 -0.000000039 0.000001090 -0.000002860 15 6 0.000000186 -0.000001063 -0.000001626 16 6 0.000000039 -0.000000784 -0.000000360 17 6 -0.000000326 0.000002016 0.000000210 18 6 0.000000129 -0.000001254 -0.000001382 19 6 0.000000054 -0.000000446 -0.000000555 20 6 -0.000000295 0.000002364 0.000000290 21 6 0.000000001 -0.000001756 0.000003850 22 6 0.000000380 -0.000002816 -0.000001890 23 6 -0.000000110 0.000001140 -0.000000202 24 6 0.000000032 -0.000000483 -0.000001142 25 6 -0.000000332 0.000000285 0.000005298 26 6 0.000000277 -0.000001383 -0.000001225 27 6 -0.000000123 0.000001226 -0.000000768 28 6 0.000000139 -0.000000644 -0.000001038 29 6 -0.000000141 0.000001974 -0.000000410 30 6 -0.000000099 0.000001011 -0.000000516 31 6 -0.000000248 0.000001749 -0.000000216 32 1 0.000000205 -0.000001349 -0.000002130 33 1 0.000000154 -0.000001505 0.000001436 34 1 0.000000240 -0.000002524 0.000000912 35 1 -0.000000147 0.000002088 -0.000002455 36 1 -0.000000102 0.000001587 -0.000002924 37 1 0.000000055 0.000000727 -0.000004099 38 1 -0.000000253 0.000001544 0.000001826 39 1 -0.000000356 0.000002966 0.000000645 40 1 0.000000198 -0.000001419 -0.000000853 41 1 -0.000000425 0.000003600 0.000000530 42 1 0.000000211 -0.000003068 0.000003502 43 1 0.000000494 -0.000003830 -0.000002021 44 1 -0.000000330 0.000001148 0.000006112 45 1 0.000000353 -0.000002698 -0.000001567 46 1 -0.000000213 0.000001929 -0.000000647 47 1 0.000000176 -0.000001394 -0.000001044 48 1 -0.000000389 0.000003253 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006112 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000031 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= -5.82D-11 DEPred=-1.06D-11 R= 5.50D+00 Trust test= 5.50D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.30797888D-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: 0.45389 0.54611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001197 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.154277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712732 2.562057 2 9 0 -3.569344 -1.145704 1.730543 3 9 0 -7.009921 -1.112717 -1.440162 4 8 0 -0.873815 0.292680 -1.257337 5 7 0 -2.132548 2.040587 0.733015 6 7 0 1.550751 -1.017047 0.228924 7 7 0 -1.825360 2.744008 -0.379316 8 7 0 -3.487074 3.761027 0.754708 9 7 0 8.663317 0.924573 -1.671485 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255638 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805049 -2.512147 -0.941745 15 6 0 0.478815 -1.382258 0.865501 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519363 -0.240510 -1.770140 18 6 0 2.652605 -0.967581 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850821 -0.454927 -2.114216 21 6 0 -3.124115 2.658679 1.393063 22 6 0 2.404560 -1.314512 2.360302 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667966 3.763304 -0.322878 26 6 0 5.112982 -0.515830 1.274674 27 6 0 4.036571 -0.219726 -0.866588 28 6 0 6.325375 -0.133911 0.724831 29 6 0 5.244003 0.163792 -1.428386 30 6 0 6.398408 0.209070 -0.633940 31 6 0 7.646692 0.603411 -1.205777 32 1 0 -1.526328 -2.011771 1.020298 33 1 0 -0.381737 1.026955 1.184761 34 1 0 -1.860915 0.400215 1.948562 35 1 0 -0.152378 -2.098515 -1.711913 36 1 0 -1.796675 -2.676634 -1.370939 37 1 0 -0.403211 -3.478147 -0.625108 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815782 0.099168 -2.521706 40 1 0 -5.988855 -1.485952 0.932599 41 1 0 -5.210556 -0.283236 -3.122437 42 1 0 -3.537359 2.281095 2.318014 43 1 0 3.087669 -1.359741 3.196367 44 1 0 -2.682472 4.530204 -1.085304 45 1 0 5.078456 -0.778258 2.326748 46 1 0 3.139402 -0.256271 -1.473928 47 1 0 7.217705 -0.099717 1.340627 48 1 0 5.299192 0.428975 -2.478893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813515 7 N 5.929274 4.756348 6.548236 2.772249 1.351460 8 N 7.155218 5.003502 6.401663 4.786113 2.189777 9 N 9.352502 12.864596 15.806785 9.567011 11.116555 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980392 4.400901 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139856 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201618 6.621347 25 C 7.071426 5.396980 6.623932 4.017142 2.090296 26 C 4.702049 8.717073 12.437499 6.550306 7.702362 27 C 4.977345 8.090271 11.097361 4.952488 6.762084 28 C 6.077177 9.997032 13.545308 7.479258 8.732982 29 C 6.294781 9.453503 12.320238 6.121566 7.912492 30 C 6.766916 10.333551 13.497422 7.299373 8.831774 31 C 8.191442 11.725223 14.758603 8.526328 10.072633 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443213 3.111494 5.176061 37 H 3.822161 4.584079 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865804 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185413 6.699328 44 H 8.004509 6.397771 7.120063 4.610580 3.131596 45 H 4.432606 8.676113 12.666110 7.030086 7.904711 46 H 4.910273 7.487791 10.185451 4.056374 6.159514 47 H 6.775012 10.844656 14.532182 8.507414 9.611312 48 H 7.118726 9.942329 12.448697 6.294188 8.254963 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723450 12.710778 0.000000 10 C 3.236536 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457760 1.547261 13 C 4.676621 3.424647 4.417047 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317971 4.703922 12.941576 2.577641 17 C 5.505027 3.702888 4.731616 12.238662 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238096 3.867873 20 C 6.840058 4.732491 5.278712 13.591576 3.844895 21 C 6.059748 2.198949 1.324540 12.302119 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816267 23 C 7.400055 5.387969 5.502786 14.510715 4.332961 24 C 2.454967 6.712596 8.607646 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759044 4.127520 26 C 3.746239 7.842373 9.618879 4.833165 6.829481 27 C 2.831108 6.586607 8.664885 4.833638 5.645435 28 C 4.880870 8.714129 10.557252 3.511223 7.934498 29 C 4.216773 7.598287 9.692146 3.511351 6.936898 30 C 5.074217 8.609361 10.595635 2.591960 7.986449 31 C 6.468752 9.746023 11.737750 1.163423 9.305563 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485864 2.161044 34 H 4.074954 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293837 7.179042 9.319719 2.834256 36 H 4.064363 5.510671 6.987081 11.066636 2.768446 37 H 3.256432 6.387342 7.988726 10.133152 3.502421 38 H 3.794127 1.917405 4.051975 9.748857 1.934172 39 H 5.280010 3.544847 4.959307 11.540098 2.710778 40 H 7.586876 6.078517 5.815612 15.075743 4.730490 41 H 7.581910 5.305512 5.861630 14.001728 4.714329 42 H 6.413337 3.228129 2.153288 12.907856 4.017076 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100659 2.103225 2.150503 11.919358 4.961067 45 H 4.111276 8.209252 9.820627 5.633535 7.105774 46 H 2.449959 5.903280 8.063230 5.652172 4.887364 47 H 5.847371 9.634418 11.394776 3.494535 8.903749 48 H 4.845004 7.779900 9.937666 3.494976 7.277146 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876480 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239466 6.575313 6.147462 26 C 6.174473 6.688188 8.337504 6.627283 4.732190 27 C 5.224456 5.883578 7.089628 5.357436 4.124226 28 C 7.366640 7.826868 9.445989 7.699118 5.980001 29 C 6.587399 7.148813 8.359951 6.632382 5.509919 30 C 7.549444 8.033870 9.461540 7.706462 6.310485 31 C 8.923873 9.358641 10.762269 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289721 6.982591 45 H 6.362566 6.831445 8.593226 6.950183 4.863821 46 H 4.571833 5.323582 6.260963 4.575029 3.717458 47 H 8.306026 8.709646 10.421901 8.682950 6.876285 48 H 7.049859 7.605325 8.620277 6.948005 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251661 5.585757 5.076142 26 C 9.126868 9.157733 2.511187 10.493892 10.524526 27 C 8.144110 7.609795 2.482893 9.442475 8.977618 28 C 10.326905 10.156531 3.780588 11.685776 11.535622 29 C 9.465708 8.779342 3.762906 10.747292 10.136994 30 C 10.484846 9.992760 4.273870 11.806905 11.365617 31 C 11.831716 11.212114 5.702387 13.139234 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103966 4.406802 5.371746 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799102 4.891738 7.954051 6.368648 5.532804 45 H 9.238813 9.539191 2.745819 10.610360 10.881969 46 H 7.395870 6.665369 2.671191 8.646752 8.018298 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814869 8.872286 4.630204 11.040455 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826001 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949303 0.000000 26 C 8.828437 3.025232 11.105842 1.403814 9.022545 27 C 8.041559 3.778205 9.785979 1.403238 7.817351 28 C 9.876130 4.409237 12.213817 2.425990 9.857290 29 C 9.176625 4.960038 11.021586 2.426899 8.762300 30 C 10.039311 5.218966 12.181358 2.803782 9.743124 31 C 11.268913 6.623843 13.453285 4.232318 10.823891 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824632 6.131946 4.666664 3.871360 34 H 2.646680 4.615636 5.107841 6.067939 4.137770 35 H 6.411161 4.871912 5.726664 4.901804 6.528287 36 H 6.153647 5.781688 4.315395 6.398608 6.582582 37 H 7.009777 4.634390 5.932517 5.354974 7.593358 38 H 3.677002 5.670897 5.123913 5.636887 3.138650 39 H 4.687385 7.285909 3.372849 7.435451 4.275814 40 H 5.059321 8.515700 2.162760 9.990761 6.337130 41 H 5.779086 9.440018 2.145572 9.850987 5.538662 42 H 1.081144 6.945256 5.176475 8.215607 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480024 6.223240 8.510751 1.081498 45 H 8.942398 2.727346 11.341563 2.165877 9.362338 46 H 7.479855 4.044896 8.891448 2.147419 7.155937 47 H 10.703492 5.067724 13.198259 3.408812 10.743215 48 H 9.534974 5.902241 11.182547 3.410022 8.901784 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707908 5.028289 6.822352 6.262790 7.067317 34 H 7.066011 6.564278 8.294465 7.870168 8.655765 35 H 6.256885 4.668160 7.194350 5.858272 7.028497 36 H 7.707899 6.349608 8.765009 7.592264 8.719509 37 H 6.543155 5.512466 7.634142 6.767570 7.736774 38 H 6.934139 5.335451 7.797969 6.410954 7.574396 39 H 8.812265 7.056618 9.703354 8.133859 9.406223 40 H 11.149392 10.263994 12.389974 11.596250 12.600454 41 H 11.223374 9.518521 12.161474 10.600351 11.882887 42 H 9.150943 8.588377 10.278327 9.779101 10.570089 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581287 8.231356 10.303973 9.056063 10.066693 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387475 3.251306 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044183 2.473664 4.855103 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493568 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494255 6.149639 4.650774 6.436858 41 H 13.029526 5.807204 6.601972 6.115736 5.556076 42 H 11.845452 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398420 5.927470 44 H 11.051057 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863159 7.048879 6.739101 46 H 4.596370 5.574225 4.594966 6.094882 3.779725 47 H 2.676302 8.956377 7.684088 9.112676 8.223826 48 H 2.676193 8.049180 6.786228 8.418451 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929340 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815519 5.592634 6.667338 8.347185 9.355419 44 H 7.266687 8.339095 3.662640 4.659946 7.155294 45 H 8.033937 6.786128 7.429897 9.305717 11.177203 46 H 5.498511 4.863239 4.476301 6.057095 9.519904 47 H 9.759720 8.564827 8.809393 10.753047 13.285382 48 H 7.824557 7.156782 6.530025 8.121786 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653430 9.142866 2.248910 10.002693 0.000000 46 H 8.511175 8.086791 4.799164 7.546893 4.298550 47 H 13.206600 11.058705 4.699855 11.195303 2.451375 48 H 10.553492 10.223762 6.348142 9.081252 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799520412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000375 -0.000003157 -0.000002095 2 9 0.000000295 -0.000002300 -0.000000802 3 9 -0.000000172 0.000001453 -0.000000252 4 8 -0.000000191 0.000001477 0.000000607 5 7 -0.000000004 -0.000001018 0.000003017 6 7 0.000000068 -0.000000251 -0.000001258 7 7 -0.000000117 0.000000363 0.000003680 8 7 0.000000013 -0.000001165 0.000005262 9 7 -0.000000283 0.000002385 0.000000015 10 6 -0.000000019 0.000000035 0.000000095 11 6 0.000000081 -0.000000359 -0.000001664 12 6 0.000000127 -0.000001379 0.000001314 13 6 -0.000000063 0.000000444 -0.000000032 14 6 -0.000000030 0.000001105 -0.000002857 15 6 0.000000214 -0.000001071 -0.000001713 16 6 0.000000112 -0.000000763 -0.000000424 17 6 -0.000000217 0.000002001 0.000000354 18 6 0.000000196 -0.000001188 -0.000001567 19 6 0.000000086 -0.000000450 -0.000000523 20 6 -0.000000295 0.000002376 0.000000249 21 6 0.000000037 -0.000001823 0.000003830 22 6 0.000000442 -0.000002823 -0.000001862 23 6 -0.000000130 0.000001139 -0.000000170 24 6 0.000000117 -0.000000466 -0.000001130 25 6 -0.000000268 0.000000292 0.000005162 26 6 0.000000110 -0.000001389 -0.000001295 27 6 -0.000000127 0.000001190 -0.000000673 28 6 0.000000080 -0.000000682 -0.000000857 29 6 -0.000000309 0.000001928 -0.000000460 30 6 -0.000000101 0.000001020 -0.000000554 31 6 -0.000000100 0.000001812 -0.000000279 32 1 0.000000230 -0.000001341 -0.000002145 33 1 0.000000121 -0.000001487 0.000001432 34 1 0.000000260 -0.000002493 0.000000874 35 1 -0.000000160 0.000002076 -0.000002445 36 1 -0.000000087 0.000001591 -0.000002920 37 1 0.000000052 0.000000732 -0.000004111 38 1 -0.000000240 0.000001566 0.000001787 39 1 -0.000000361 0.000002961 0.000000644 40 1 0.000000193 -0.000001421 -0.000000855 41 1 -0.000000439 0.000003605 0.000000508 42 1 0.000000255 -0.000003016 0.000003402 43 1 0.000000525 -0.000003834 -0.000001977 44 1 -0.000000336 0.000001199 0.000006067 45 1 0.000000377 -0.000002659 -0.000001564 46 1 -0.000000179 0.000001907 -0.000000646 47 1 0.000000217 -0.000001360 -0.000001034 48 1 -0.000000356 0.000003238 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001643 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 0.000000022 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= 4.00D-11 DEPred=-6.15D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.47837779D-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: 0.53845 0.46155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000552 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.552451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712736 2.562054 2 9 0 -3.569344 -1.145705 1.730543 3 9 0 -7.009922 -1.112714 -1.440160 4 8 0 -0.873816 0.292680 -1.257338 5 7 0 -2.132547 2.040586 0.733016 6 7 0 1.550750 -1.017048 0.228923 7 7 0 -1.825360 2.744007 -0.379316 8 7 0 -3.487071 3.761027 0.754712 9 7 0 8.663317 0.924575 -1.671483 10 6 0 -1.561680 -0.208910 -0.138299 11 6 0 -0.886406 -1.561311 0.255636 12 6 0 -1.439513 0.801498 1.027106 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805050 -2.512146 -0.941748 15 6 0 0.478815 -1.382260 0.865499 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240508 -1.770140 18 6 0 2.652605 -0.967582 1.054377 19 6 0 -5.304030 -1.136671 0.169143 20 6 0 -4.850822 -0.454925 -2.114215 21 6 0 -3.124112 2.658679 1.393066 22 6 0 2.404560 -1.314515 2.360301 23 6 0 -5.722124 -0.899991 -1.132113 24 6 0 3.949582 -0.565402 0.490622 25 6 0 -2.667965 3.763304 -0.322876 26 6 0 5.112979 -0.515820 1.274676 27 6 0 4.036573 -0.219736 -0.866591 28 6 0 6.325372 -0.133900 0.724834 29 6 0 5.244006 0.163782 -1.428388 30 6 0 6.398408 0.209071 -0.633939 31 6 0 7.646692 0.603413 -1.205776 32 1 0 -1.526329 -2.011772 1.020296 33 1 0 -0.381736 1.026953 1.184760 34 1 0 -1.860913 0.400213 1.948562 35 1 0 -0.152379 -2.098514 -1.711915 36 1 0 -1.796676 -2.676633 -1.370942 37 1 0 -0.403212 -3.478147 -0.625112 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815783 0.099170 -2.521706 40 1 0 -5.988855 -1.485951 0.932600 41 1 0 -5.210557 -0.283233 -3.122436 42 1 0 -3.537355 2.281095 2.318017 43 1 0 3.087669 -1.359746 3.196365 44 1 0 -2.682472 4.530204 -1.085301 45 1 0 5.078451 -0.778239 2.326752 46 1 0 3.139406 -0.256289 -1.473933 47 1 0 7.217700 -0.099698 1.340632 48 1 0 5.299197 0.428958 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813513 7 N 5.929275 4.756348 6.548234 2.772249 1.351460 8 N 7.155218 5.003502 6.401664 4.786113 2.189777 9 N 9.352503 12.864596 15.806786 9.567011 11.116554 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661274 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111472 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139857 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201618 6.621346 25 C 7.071427 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717070 12.437498 6.550304 7.702354 27 C 4.977345 8.090272 11.097363 4.952492 6.762088 28 C 6.077177 9.997030 13.545307 7.479257 8.732975 29 C 6.294781 9.453504 12.320241 6.121569 7.912495 30 C 6.766916 10.333551 13.497423 7.299373 8.831772 31 C 8.191442 11.725223 14.758604 8.526328 10.072631 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886554 5.443213 3.111493 5.176061 37 H 3.822160 4.584080 7.064573 3.852313 5.940668 38 H 5.207319 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865804 3.476940 6.140078 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185413 6.699328 44 H 8.004509 6.397770 7.120062 4.610580 3.131596 45 H 4.432606 8.676108 12.666107 7.030082 7.904699 46 H 4.910273 7.487794 10.185454 4.056382 6.159525 47 H 6.775012 10.844652 14.532180 8.507411 9.611302 48 H 7.118726 9.942332 12.448700 6.294193 8.254970 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613806 10.723449 12.710775 0.000000 10 C 3.236535 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457758 1.547261 13 C 4.676621 3.424646 4.417047 11.843387 1.535092 14 C 3.025820 5.383726 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703923 12.941576 2.577641 17 C 5.505027 3.702887 4.731617 12.238663 2.548810 18 C 1.377645 5.990287 7.755331 6.865801 4.445026 19 C 6.856084 5.240383 5.256584 14.238097 3.867873 20 C 6.840059 4.732490 5.278713 13.591577 3.844895 21 C 6.059747 2.198949 1.324540 12.302116 3.606846 22 C 2.315221 6.470651 7.940425 7.774371 4.816266 23 C 7.400055 5.387968 5.502787 14.510716 4.332961 24 C 2.454967 6.712595 8.607644 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759042 4.127519 26 C 3.746239 7.842367 9.618869 4.833165 6.829478 27 C 2.831108 6.586613 8.664890 4.833638 5.645438 28 C 4.880870 8.714122 10.557243 3.511223 7.934495 29 C 4.216773 7.598292 9.692151 3.511351 6.936901 30 C 5.074217 8.609360 10.595632 2.591960 7.986449 31 C 6.468753 9.746023 11.737748 1.163423 9.305563 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970869 2.734714 4.159713 9.485862 2.161044 34 H 4.074952 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179042 9.319721 2.834256 36 H 4.064364 5.510670 6.987081 11.066637 2.768446 37 H 3.256433 6.387341 7.988726 10.133154 3.502421 38 H 3.794127 1.917405 4.051975 9.748858 1.934172 39 H 5.280011 3.544847 4.959308 11.540100 2.710778 40 H 7.586876 6.078516 5.815612 15.075743 4.730490 41 H 7.581911 5.305511 5.861631 14.001730 4.714329 42 H 6.413336 3.228129 2.153288 12.907852 4.017076 43 H 3.359356 7.332403 8.683961 7.746090 5.836167 44 H 7.100659 2.103225 2.150503 11.919358 4.961067 45 H 4.111276 8.209240 9.820612 5.633535 7.105769 46 H 2.449959 5.903293 8.063243 5.652172 4.887369 47 H 5.847371 9.634408 11.394763 3.494535 8.903746 48 H 4.845005 7.779910 9.937676 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688182 8.337502 6.627286 4.732190 27 C 5.224456 5.883582 7.089630 5.357435 4.124226 28 C 7.366640 7.826863 9.445987 7.699121 5.980001 29 C 6.587399 7.148815 8.359953 6.632381 5.509919 30 C 7.549444 8.033869 9.461540 7.706463 6.310485 31 C 8.923874 9.358639 10.762270 9.011568 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408333 5.626686 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831435 8.593222 6.950188 4.863821 46 H 4.571833 5.323591 6.260967 4.575024 3.717459 47 H 8.306026 8.709638 10.421898 8.682954 6.876285 48 H 7.049860 7.605331 8.620281 6.948003 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828978 4.544745 4.997707 22 C 6.662968 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251660 5.585756 5.076142 26 C 9.126865 9.157732 2.511187 10.493890 10.524525 27 C 8.144112 7.609798 2.482893 9.442477 8.977621 28 C 10.326903 10.156529 3.780587 11.685774 11.535622 29 C 9.465710 8.779345 3.762906 10.747294 10.136996 30 C 10.484846 9.992761 4.273870 11.806905 11.365618 31 C 11.831716 11.212115 5.702387 13.139235 12.575102 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716398 4.803315 7.103964 4.406804 5.371748 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954050 6.368647 5.532804 45 H 9.238810 9.539188 2.745819 10.610356 10.881966 46 H 7.395874 6.665374 2.671191 8.646756 8.018302 47 H 11.250409 11.179503 4.655670 12.619090 12.558319 48 H 9.814872 8.872290 4.630204 11.040458 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825998 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949302 0.000000 26 C 8.828428 3.025232 11.105840 1.403814 9.022537 27 C 8.041563 3.778205 9.785981 1.403238 7.817357 28 C 9.876122 4.409237 12.213816 2.425990 9.857282 29 C 9.176628 4.960038 11.021588 2.426899 8.762305 30 C 10.039309 5.218966 12.181358 2.803782 9.743123 31 C 11.268910 6.623843 13.453286 4.232318 10.823890 32 H 4.950251 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824632 6.131946 4.666662 3.871360 34 H 2.646680 4.615635 5.107841 6.067937 4.137770 35 H 6.411162 4.871912 5.726665 4.901804 6.528286 36 H 6.153648 5.781688 4.315396 6.398609 6.582581 37 H 7.009777 4.634390 5.932517 5.354976 7.593357 38 H 3.677002 5.670898 5.123913 5.636887 3.138650 39 H 4.687387 7.285909 3.372849 7.435451 4.275814 40 H 5.059322 8.515700 2.162760 9.990760 6.337129 41 H 5.779088 9.440018 2.145572 9.850987 5.538662 42 H 1.081144 6.945254 5.176478 8.215604 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223239 8.510750 1.081498 45 H 8.942384 2.727345 11.341561 2.165877 9.362324 46 H 7.479865 4.044897 8.891452 2.147419 7.155950 47 H 10.703480 5.067724 13.198257 3.408812 10.743204 48 H 9.534982 5.902241 11.182551 3.410022 8.901795 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707900 5.028293 6.822346 6.262793 7.067315 34 H 7.066004 6.564280 8.294460 7.870169 8.655763 35 H 6.256888 4.668158 7.194353 5.858271 7.028498 36 H 7.707901 6.349607 8.765012 7.592263 8.719510 37 H 6.543160 5.512463 7.634146 6.767568 7.736775 38 H 6.934135 5.335456 7.797966 6.410958 7.574397 39 H 8.812264 7.056620 9.703353 8.133862 9.406224 40 H 11.149390 10.263996 12.389972 11.596252 12.600454 41 H 11.223373 9.518524 12.161474 10.600354 11.882889 42 H 9.150933 8.588380 10.278318 9.779103 10.570086 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581279 8.231362 10.303965 9.056069 10.066692 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387473 3.251306 0.000000 34 H 10.019267 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717013 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493567 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436859 41 H 13.029528 5.807203 6.601973 6.115737 5.556076 42 H 11.845449 4.914979 3.579815 2.546502 6.846853 43 H 6.634571 5.142897 4.666868 5.398420 5.927470 44 H 11.051056 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863148 7.048869 6.739106 46 H 4.596371 5.574225 4.594975 6.094889 3.779720 47 H 2.676302 8.956377 7.684079 9.112668 8.223830 48 H 2.676193 8.049180 6.786234 8.418456 6.057727 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420082 7.187053 4.508347 5.357647 4.703176 43 H 6.815519 5.592634 6.667339 8.347186 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155293 45 H 8.033941 6.786136 7.429891 9.305715 11.177200 46 H 5.498507 4.863231 4.476311 6.057100 9.519907 47 H 9.759724 8.564834 8.809388 10.753046 13.285379 48 H 7.824555 7.156777 6.530033 8.121791 11.946770 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806058 4.167960 9.290786 0.000000 45 H 11.653428 9.142851 2.248909 10.002680 0.000000 46 H 8.511180 8.086801 4.799164 7.546907 4.298550 47 H 13.206599 11.058692 4.699854 11.195291 2.451375 48 H 10.553496 10.223768 6.348142 9.081264 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799701092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000003197 -0.000002009 2 9 0.000000284 -0.000002295 -0.000000812 3 9 -0.000000190 0.000001452 -0.000000260 4 8 -0.000000192 0.000001473 0.000000619 5 7 -0.000000060 -0.000001031 0.000003059 6 7 0.000000091 -0.000000310 -0.000001110 7 7 -0.000000089 0.000000405 0.000003646 8 7 0.000000001 -0.000001210 0.000005260 9 7 -0.000000329 0.000002370 0.000000034 10 6 -0.000000026 0.000000047 0.000000069 11 6 0.000000111 -0.000000379 -0.000001624 12 6 0.000000159 -0.000001412 0.000001297 13 6 -0.000000079 0.000000440 -0.000000003 14 6 -0.000000029 0.000001118 -0.000002858 15 6 0.000000318 -0.000000994 -0.000001837 16 6 0.000000144 -0.000000743 -0.000000442 17 6 -0.000000206 0.000002008 0.000000369 18 6 0.000000182 -0.000001135 -0.000001812 19 6 0.000000089 -0.000000456 -0.000000499 20 6 -0.000000278 0.000002386 0.000000221 21 6 0.000000031 -0.000001790 0.000003831 22 6 0.000000497 -0.000002793 -0.000001890 23 6 -0.000000135 0.000001124 -0.000000157 24 6 0.000000121 -0.000000462 -0.000001121 25 6 -0.000000262 0.000000317 0.000005165 26 6 -0.000000057 -0.000001429 -0.000001342 27 6 -0.000000185 0.000001151 -0.000000493 28 6 0.000000063 -0.000000769 -0.000000578 29 6 -0.000000574 0.000001931 -0.000000609 30 6 -0.000000226 0.000000985 -0.000000512 31 6 0.000000297 0.000001931 -0.000000457 32 1 0.000000232 -0.000001342 -0.000002150 33 1 0.000000119 -0.000001486 0.000001437 34 1 0.000000259 -0.000002488 0.000000868 35 1 -0.000000169 0.000002064 -0.000002436 36 1 -0.000000080 0.000001585 -0.000002921 37 1 0.000000052 0.000000728 -0.000004112 38 1 -0.000000242 0.000001558 0.000001803 39 1 -0.000000371 0.000002963 0.000000639 40 1 0.000000189 -0.000001423 -0.000000856 41 1 -0.000000442 0.000003604 0.000000506 42 1 0.000000261 -0.000003021 0.000003389 43 1 0.000000538 -0.000003838 -0.000001937 44 1 -0.000000331 0.000001192 0.000006071 45 1 0.000000408 -0.000002681 -0.000001601 46 1 -0.000000136 0.000001947 -0.000000640 47 1 0.000000286 -0.000001378 -0.000001043 48 1 -0.000000321 0.000003282 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000058 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= -3.05D-11 DEPred=-2.55D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.92082744D-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: 0.43692 0.56308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 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R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 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0.00000 -0.72592 D7 1.39646 0.00000 0.00000 -0.00000 0.00000 1.39646 D8 3.11405 -0.00000 -0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D10 -0.98100 -0.00000 -0.00000 -0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 -0.00000 -0.00000 -0.00000 1.10625 D12 -3.11926 -0.00000 -0.00000 -0.00000 -0.00000 -3.11926 D13 2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 D14 -2.06779 -0.00000 -0.00000 -0.00000 -0.00000 -2.06779 D15 -0.01012 -0.00000 -0.00000 -0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 0.00000 -0.00000 0.00000 -0.00368 D17 -3.13845 -0.00000 0.00000 -0.00000 -0.00000 -3.13845 D18 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D19 0.03288 0.00000 0.00000 0.00000 0.00000 0.03288 D20 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D21 -3.12062 0.00000 0.00000 0.00000 0.00000 -3.12062 D22 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D23 -3.13730 -0.00000 0.00000 -0.00000 -0.00000 -3.13730 D24 0.00596 -0.00000 -0.00000 -0.00000 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0.00000 -3.07514 D43 1.12341 0.00000 -0.00000 0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 -0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 -0.00000 0.00000 0.00000 -3.05318 D47 1.12997 -0.00000 -0.00000 0.00000 0.00000 1.12997 D48 -3.09966 -0.00000 -0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 0.00000 -0.00000 -0.00000 -0.00000 0.04685 D50 1.12328 0.00000 -0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 0.00000 -0.00000 0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 -0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 -0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 0.00000 -0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 0.00000 -0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 0.00000 -0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 -0.00000 -0.00000 -0.00000 -0.00000 -1.07262 D58 3.10725 -0.00000 -0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 -0.00000 -0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 0.00000 -0.00000 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-0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.753718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712729 2.562056 2 9 0 -3.569344 -1.145706 1.730543 3 9 0 -7.009921 -1.112718 -1.440163 4 8 0 -0.873816 0.292682 -1.257336 5 7 0 -2.132550 2.040587 0.733017 6 7 0 1.550751 -1.017046 0.228923 7 7 0 -1.825362 2.744009 -0.379314 8 7 0 -3.487077 3.761025 0.754711 9 7 0 8.663320 0.924567 -1.671486 10 6 0 -1.561680 -0.208908 -0.138298 11 6 0 -0.886405 -1.561309 0.255638 12 6 0 -1.439515 0.801500 1.027108 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512145 -0.941747 15 6 0 0.478816 -1.382256 0.865501 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240508 -1.770140 18 6 0 2.652606 -0.967580 1.054377 19 6 0 -5.304029 -1.136673 0.169142 20 6 0 -4.850821 -0.454926 -2.114216 21 6 0 -3.124118 2.658678 1.393066 22 6 0 2.404560 -1.314509 2.360302 23 6 0 -5.722123 -0.899994 -1.132114 24 6 0 3.949583 -0.565401 0.490621 25 6 0 -2.667970 3.763304 -0.322875 26 6 0 5.112981 -0.515826 1.274675 27 6 0 4.036573 -0.219732 -0.866590 28 6 0 6.325375 -0.133908 0.724832 29 6 0 5.244006 0.163785 -1.428388 30 6 0 6.398410 0.209068 -0.633941 31 6 0 7.646695 0.603407 -1.205778 32 1 0 -1.526328 -2.011770 1.020297 33 1 0 -0.381738 1.026956 1.184762 34 1 0 -1.860915 0.400214 1.948563 35 1 0 -0.152378 -2.098512 -1.711914 36 1 0 -1.796674 -2.676632 -1.370941 37 1 0 -0.403210 -3.478145 -0.625110 38 1 0 -1.073602 1.247764 -1.313418 39 1 0 -2.815782 0.099171 -2.521706 40 1 0 -5.988855 -1.485954 0.932598 41 1 0 -5.210556 -0.283234 -3.122437 42 1 0 -3.537361 2.281093 2.318015 43 1 0 3.087669 -1.359738 3.196367 44 1 0 -2.682476 4.530204 -1.085300 45 1 0 5.078454 -0.778248 2.326750 46 1 0 3.139406 -0.256280 -1.473931 47 1 0 7.217704 -0.099710 1.340629 48 1 0 5.299196 0.428963 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074704 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813516 7 N 5.929273 4.756348 6.548235 2.772250 1.351461 8 N 7.155216 5.003501 6.401661 4.786113 2.189776 9 N 9.352503 12.864598 15.806787 9.567013 11.116561 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261117 9.980391 4.400900 5.661277 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139856 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201618 6.621349 25 C 7.071424 5.396979 6.623931 4.017142 2.090296 26 C 4.702048 8.717072 12.437499 6.550305 7.702361 27 C 4.977345 8.090272 11.097362 4.952491 6.762090 28 C 6.077176 9.997032 13.545308 7.479259 8.732982 29 C 6.294781 9.453504 12.320240 6.121569 7.912498 30 C 6.766916 10.333552 13.497423 7.299375 8.831778 31 C 8.191442 11.725225 14.758604 8.526330 10.072638 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269230 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185412 6.699327 44 H 8.004507 6.397770 7.120061 4.610580 3.131596 45 H 4.432605 8.676111 12.666109 7.030084 7.904707 46 H 4.910273 7.487794 10.185453 4.056380 6.159524 47 H 6.775012 10.844655 14.532181 8.507414 9.611312 48 H 7.118726 9.942332 12.448699 6.294192 8.254972 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723457 12.710785 0.000000 10 C 3.236536 2.974447 4.501665 10.401253 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457764 1.547261 13 C 4.676621 3.424647 4.417046 11.843389 1.535092 14 C 3.025818 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317970 4.703921 12.941578 2.577641 17 C 5.505027 3.702888 4.731616 12.238664 2.548810 18 C 1.377645 5.990288 7.755334 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238098 3.867873 20 C 6.840059 4.732490 5.278710 13.591578 3.844895 21 C 6.059750 2.198949 1.324540 12.302125 3.606845 22 C 2.315221 6.470650 7.940425 7.774371 4.816266 23 C 7.400056 5.387968 5.502785 14.510717 4.332961 24 C 2.454967 6.712598 8.607649 5.395741 5.558475 25 C 6.399519 1.323683 1.353564 11.759051 4.127519 26 C 3.746238 7.842373 9.618878 4.833166 6.829480 27 C 2.831108 6.586614 8.664892 4.833638 5.645438 28 C 4.880870 8.714130 10.557253 3.511224 7.934498 29 C 4.216773 7.598295 9.692155 3.511352 6.936901 30 C 5.074217 8.609366 10.595640 2.591960 7.986451 31 C 6.468753 9.746029 11.737757 1.163423 9.305565 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970873 2.734713 4.159713 9.485868 2.161044 34 H 4.074955 3.303581 3.919787 11.141778 2.194438 35 H 2.799476 5.293837 7.179041 9.319719 2.834256 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256431 6.387342 7.988725 10.133150 3.502421 38 H 3.794128 1.917405 4.051975 9.748862 1.934172 39 H 5.280010 3.544847 4.959307 11.540101 2.710778 40 H 7.586876 6.078517 5.815610 15.075745 4.730490 41 H 7.581910 5.305512 5.861629 14.001731 4.714329 42 H 6.413339 3.228129 2.153288 12.907862 4.017075 43 H 3.359356 7.332401 8.683961 7.746090 5.836167 44 H 7.100661 2.103225 2.150503 11.919367 4.961067 45 H 4.111276 8.209248 9.820623 5.633536 7.105772 46 H 2.449960 5.903291 8.063241 5.652172 4.887368 47 H 5.847371 9.634417 11.394776 3.494536 8.903749 48 H 4.845005 7.779911 9.937678 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221034 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585572 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174472 6.688187 8.337503 6.627283 4.732189 27 C 5.224456 5.883583 7.089630 5.357434 4.124226 28 C 7.366640 7.826868 9.445989 7.699119 5.980001 29 C 6.587399 7.148817 8.359953 6.632381 5.509919 30 C 7.549444 8.033873 9.461541 7.706461 6.310485 31 C 8.923874 9.358645 10.762271 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362565 6.831442 8.593225 6.950185 4.863820 46 H 4.571833 5.323590 6.260966 4.575026 3.717459 47 H 8.306026 8.709645 10.421900 8.682951 6.876284 48 H 7.049860 7.605332 8.620281 6.948003 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126867 9.157733 2.511187 10.493891 10.524526 27 C 8.144112 7.609797 2.482893 9.442477 8.977620 28 C 10.326905 10.156531 3.780587 11.685776 11.535623 29 C 9.465710 8.779344 3.762906 10.747294 10.136996 30 C 10.484848 9.992762 4.273870 11.806906 11.365618 31 C 11.831718 11.212116 5.702388 13.139236 12.575103 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347814 4.128542 3.849188 37 H 4.527171 4.637219 4.296699 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803313 7.103967 4.406801 5.371746 43 H 7.581781 8.340967 2.220628 8.923813 9.593778 44 H 5.799101 4.891737 7.954052 6.368647 5.532803 45 H 9.238812 9.539189 2.745818 10.610358 10.881967 46 H 7.395873 6.665373 2.671191 8.646755 8.018300 47 H 11.250411 11.179505 4.655670 12.619092 12.558321 48 H 9.814871 8.872290 4.630204 11.040458 10.194954 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826003 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949306 0.000000 26 C 8.828436 3.025232 11.105841 1.403814 9.022545 27 C 8.041566 3.778205 9.785981 1.403238 7.817359 28 C 9.876131 4.409237 12.213818 2.425990 9.857291 29 C 9.176632 4.960038 11.021587 2.426899 8.762309 30 C 10.039316 5.218966 12.181359 2.803782 9.743130 31 C 11.268919 6.623843 13.453287 4.232318 10.823898 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666666 3.871360 34 H 2.646680 4.615635 5.107841 6.067940 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781688 4.315394 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354973 7.593357 38 H 3.677002 5.670896 5.123913 5.636888 3.138651 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990761 6.337129 41 H 5.779086 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945255 5.176475 8.215609 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471009 44 H 3.136871 8.480023 6.223238 8.510754 1.081498 45 H 8.942394 2.727345 11.341562 2.165877 9.362334 46 H 7.479864 4.044896 8.891451 2.147419 7.155948 47 H 10.703491 5.067724 13.198259 3.408812 10.743215 48 H 9.534984 5.902241 11.182550 3.410022 8.901797 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718203 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707907 5.028295 6.822353 6.262796 7.067320 34 H 7.066009 6.564282 8.294465 7.870172 8.655767 35 H 6.256886 4.668158 7.194351 5.858271 7.028497 36 H 7.707899 6.349607 8.765009 7.592262 8.719509 37 H 6.543155 5.512463 7.634142 6.767566 7.736772 38 H 6.934139 5.335456 7.797969 6.410959 7.574400 39 H 8.812265 7.056620 9.703354 8.133861 9.406225 40 H 11.149392 10.263996 12.389974 11.596252 12.600455 41 H 11.223373 9.518523 12.161475 10.600353 11.882889 42 H 9.150942 8.588383 10.278328 9.779107 10.570093 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581287 8.231364 10.303975 9.056072 10.066699 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159980 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387479 3.251306 0.000000 34 H 10.019272 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267539 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044181 2.473664 4.855104 4.877538 1.774104 38 H 8.744733 4.034321 2.601602 3.461029 3.493568 39 H 10.556957 4.320248 4.530260 4.581015 3.546730 40 H 13.959452 4.494255 6.149639 4.650774 6.436858 41 H 13.029528 5.807204 6.601972 6.115737 5.556075 42 H 11.845457 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051064 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863156 7.048876 6.739103 46 H 4.596371 5.574225 4.594975 6.094888 3.779722 47 H 2.676302 8.956376 7.684087 9.112675 8.223828 48 H 2.676193 8.049181 6.786236 8.418457 6.057727 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411311 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592635 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033938 6.786130 7.429895 9.305716 11.177202 46 H 5.498508 4.863233 4.476309 6.057098 9.519907 47 H 9.759721 8.564828 8.809393 10.753047 13.285381 48 H 7.824555 7.156777 6.530033 8.121790 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290784 0.000000 45 H 11.653429 9.142862 2.248909 10.002689 0.000000 46 H 8.511178 8.086800 4.799164 7.546905 4.298550 47 H 13.206600 11.058704 4.699854 11.195303 2.451375 48 H 10.553495 10.223771 6.348142 9.081266 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799223858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000433 -0.000003151 -0.000002107 2 9 0.000000294 -0.000002302 -0.000000785 3 9 -0.000000161 0.000001460 -0.000000248 4 8 -0.000000189 0.000001485 0.000000604 5 7 0.000000009 -0.000001027 0.000002973 6 7 0.000000042 -0.000000258 -0.000001332 7 7 -0.000000158 0.000000368 0.000003730 8 7 -0.000000037 -0.000001104 0.000005262 9 7 -0.000000221 0.000002408 -0.000000012 10 6 -0.000000015 0.000000071 0.000000085 11 6 0.000000098 -0.000000366 -0.000001674 12 6 0.000000124 -0.000001358 0.000001306 13 6 -0.000000055 0.000000439 -0.000000022 14 6 -0.000000031 0.000001100 -0.000002861 15 6 0.000000186 -0.000001065 -0.000001689 16 6 0.000000103 -0.000000759 -0.000000430 17 6 -0.000000238 0.000002008 0.000000334 18 6 0.000000161 -0.000001205 -0.000001474 19 6 0.000000072 -0.000000451 -0.000000521 20 6 -0.000000287 0.000002377 0.000000248 21 6 0.000000088 -0.000001843 0.000003801 22 6 0.000000414 -0.000002844 -0.000001807 23 6 -0.000000126 0.000001130 -0.000000175 24 6 0.000000107 -0.000000464 -0.000001139 25 6 -0.000000224 0.000000266 0.000005140 26 6 0.000000247 -0.000001367 -0.000001261 27 6 -0.000000071 0.000001217 -0.000000770 28 6 0.000000133 -0.000000609 -0.000001103 29 6 -0.000000068 0.000001953 -0.000000359 30 6 -0.000000004 0.000001052 -0.000000594 31 6 -0.000000521 0.000001674 -0.000000087 32 1 0.000000230 -0.000001343 -0.000002143 33 1 0.000000123 -0.000001501 0.000001433 34 1 0.000000262 -0.000002501 0.000000876 35 1 -0.000000161 0.000002075 -0.000002443 36 1 -0.000000087 0.000001588 -0.000002922 37 1 0.000000053 0.000000726 -0.000004108 38 1 -0.000000243 0.000001547 0.000001809 39 1 -0.000000367 0.000002961 0.000000639 40 1 0.000000193 -0.000001420 -0.000000857 41 1 -0.000000437 0.000003603 0.000000515 42 1 0.000000240 -0.000003026 0.000003431 43 1 0.000000510 -0.000003835 -0.000001997 44 1 -0.000000341 0.000001201 0.000006073 45 1 0.000000364 -0.000002680 -0.000001550 46 1 -0.000000219 0.000001913 -0.000000657 47 1 0.000000161 -0.000001378 -0.000001049 48 1 -0.000000385 0.000003233 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 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 0.000000026 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 DE= 3.46D-11 DEPred=-2.75D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.82872593D-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: 0.76902 0.23098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000234 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 3.30679 0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 0.00000 1.89049 A36 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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=-3.419222D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712733 2.562055 2 9 0 -3.569343 -1.145704 1.730544 3 9 0 -7.009922 -1.112715 -1.440160 4 8 0 -0.873816 0.292680 -1.257338 5 7 0 -2.132548 2.040587 0.733015 6 7 0 1.550751 -1.017047 0.228923 7 7 0 -1.825361 2.744007 -0.379316 8 7 0 -3.487073 3.761026 0.754711 9 7 0 8.663318 0.924573 -1.671483 10 6 0 -1.561680 -0.208909 -0.138299 11 6 0 -0.886406 -1.561310 0.255637 12 6 0 -1.439513 0.801499 1.027106 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512146 -0.941747 15 6 0 0.478815 -1.382258 0.865500 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240509 -1.770140 18 6 0 2.652605 -0.967581 1.054377 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850822 -0.454926 -2.114215 21 6 0 -3.124114 2.658679 1.393065 22 6 0 2.404560 -1.314513 2.360301 23 6 0 -5.722124 -0.899992 -1.132112 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667967 3.763304 -0.322877 26 6 0 5.112980 -0.515825 1.274675 27 6 0 4.036573 -0.219732 -0.866590 28 6 0 6.325373 -0.133905 0.724833 29 6 0 5.244005 0.163786 -1.428387 30 6 0 6.398408 0.209070 -0.633939 31 6 0 7.646693 0.603411 -1.205776 32 1 0 -1.526328 -2.011771 1.020296 33 1 0 -0.381736 1.026954 1.184760 34 1 0 -1.860913 0.400214 1.948562 35 1 0 -0.152379 -2.098514 -1.711915 36 1 0 -1.796675 -2.676633 -1.370941 37 1 0 -0.403212 -3.478147 -0.625111 38 1 0 -1.073601 1.247762 -1.313419 39 1 0 -2.815783 0.099169 -2.521706 40 1 0 -5.988855 -1.485951 0.932601 41 1 0 -5.210557 -0.283235 -3.122436 42 1 0 -3.537357 2.281095 2.318015 43 1 0 3.087669 -1.359743 3.196366 44 1 0 -2.682473 4.530204 -1.085302 45 1 0 5.078453 -0.778247 2.326751 46 1 0 3.139405 -0.256281 -1.473931 47 1 0 7.217702 -0.099706 1.340631 48 1 0 5.299196 0.428965 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074706 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813514 7 N 5.929275 4.756348 6.548235 2.772249 1.351461 8 N 7.155217 5.003501 6.401662 4.786113 2.189777 9 N 9.352503 12.864596 15.806787 9.567012 11.116556 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139857 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642539 11.141733 5.201618 6.621347 25 C 7.071426 5.396979 6.623931 4.017142 2.090296 26 C 4.702048 8.717070 12.437499 6.550305 7.702357 27 C 4.977345 8.090271 11.097363 4.952491 6.762087 28 C 6.077176 9.997030 13.545308 7.479258 8.732978 29 C 6.294781 9.453503 12.320241 6.121569 7.912495 30 C 6.766916 10.333551 13.497423 7.299374 8.831774 31 C 8.191442 11.725223 14.758604 8.526329 10.072633 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314331 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933365 2.538685 5.199126 36 H 4.784624 3.886554 5.443213 3.111494 5.176061 37 H 3.822161 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865803 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185413 6.699328 44 H 8.004509 6.397770 7.120061 4.610580 3.131596 45 H 4.432605 8.676109 12.666108 7.030084 7.904704 46 H 4.910273 7.487793 10.185454 4.056380 6.159521 47 H 6.775011 10.844653 14.532181 8.507413 9.611307 48 H 7.118726 9.942331 12.448700 6.294192 8.254968 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723452 12.710778 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457759 1.547261 13 C 4.676621 3.424646 4.417046 11.843388 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317970 4.703922 12.941576 2.577641 17 C 5.505027 3.702888 4.731616 12.238664 2.548810 18 C 1.377645 5.990288 7.755332 6.865801 4.445026 19 C 6.856084 5.240383 5.256583 14.238097 3.867873 20 C 6.840059 4.732490 5.278711 13.591578 3.844895 21 C 6.059748 2.198949 1.324540 12.302119 3.606845 22 C 2.315221 6.470651 7.940425 7.774370 4.816266 23 C 7.400056 5.387968 5.502785 14.510717 4.332961 24 C 2.454967 6.712596 8.607645 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759045 4.127520 26 C 3.746238 7.842370 9.618874 4.833166 6.829479 27 C 2.831108 6.586612 8.664889 4.833638 5.645437 28 C 4.880870 8.714126 10.557248 3.511224 7.934497 29 C 4.216773 7.598291 9.692150 3.511352 6.936900 30 C 5.074217 8.609362 10.595635 2.591960 7.986450 31 C 6.468753 9.746025 11.737751 1.163423 9.305564 32 H 3.329288 4.966464 6.102479 10.940598 2.143339 33 H 2.970870 2.734713 4.159713 9.485863 2.161044 34 H 4.074953 3.303581 3.919787 11.141774 2.194438 35 H 2.799477 5.293836 7.179042 9.319721 2.834256 36 H 4.064364 5.510670 6.987080 11.066638 2.768446 37 H 3.256433 6.387341 7.988726 10.133153 3.502421 38 H 3.794127 1.917405 4.051975 9.748859 1.934172 39 H 5.280011 3.544847 4.959308 11.540101 2.710778 40 H 7.586876 6.078516 5.815611 15.075744 4.730490 41 H 7.581911 5.305512 5.861630 14.001731 4.714329 42 H 6.413336 3.228129 2.153288 12.907855 4.017076 43 H 3.359356 7.332403 8.683961 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919361 4.961067 45 H 4.111276 8.209246 9.820618 5.633536 7.105771 46 H 2.449960 5.903289 8.063239 5.652172 4.887368 47 H 5.847371 9.634413 11.394770 3.494536 8.903747 48 H 4.845005 7.779908 9.937674 3.494976 7.277149 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221034 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688184 8.337503 6.627285 4.732189 27 C 5.224456 5.883580 7.089630 5.357436 4.124226 28 C 7.366640 7.826865 9.445988 7.699120 5.980001 29 C 6.587400 7.148814 8.359953 6.632382 5.509919 30 C 7.549444 8.033870 9.461541 7.706463 6.310485 31 C 8.923874 9.358641 10.762271 9.011568 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626686 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362565 6.831439 8.593224 6.950186 4.863820 46 H 4.571834 5.323588 6.260966 4.575027 3.717459 47 H 8.306026 8.709642 10.421899 8.682952 6.876284 48 H 7.049860 7.605329 8.620280 6.948004 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828979 4.544744 4.997706 22 C 6.662967 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178480 25 C 4.912885 4.341655 7.251661 5.585756 5.076141 26 C 9.126866 9.157733 2.511187 10.493891 10.524526 27 C 8.144111 7.609798 2.482893 9.442477 8.977621 28 C 10.326904 10.156531 3.780587 11.685775 11.535623 29 C 9.465710 8.779345 3.762906 10.747294 10.136997 30 C 10.484847 9.992762 4.273869 11.806905 11.365619 31 C 11.831716 11.212116 5.702387 13.139235 12.575103 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010268 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103964 4.406802 5.371747 43 H 7.581781 8.340968 2.220628 8.923812 9.593779 44 H 5.799101 4.891737 7.954051 6.368647 5.532803 45 H 9.238811 9.539189 2.745819 10.610357 10.881967 46 H 7.395873 6.665373 2.671191 8.646755 8.018301 47 H 11.250410 11.179504 4.655670 12.619090 12.558321 48 H 9.814871 8.872290 4.630204 11.040458 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826000 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949303 0.000000 26 C 8.828432 3.025232 11.105841 1.403814 9.022542 27 C 8.041562 3.778205 9.785981 1.403238 7.817356 28 C 9.876126 4.409236 12.213817 2.425990 9.857287 29 C 9.176628 4.960038 11.021588 2.426899 8.762305 30 C 10.039311 5.218966 12.181359 2.803782 9.743126 31 C 11.268912 6.623843 13.453287 4.232318 10.823892 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824632 6.131946 4.666663 3.871360 34 H 2.646680 4.615634 5.107841 6.067937 4.137770 35 H 6.411161 4.871913 5.726665 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398609 6.582581 37 H 7.009777 4.634391 5.932517 5.354975 7.593357 38 H 3.677002 5.670898 5.123913 5.636887 3.138651 39 H 4.687386 7.285909 3.372849 7.435451 4.275814 40 H 5.059320 8.515699 2.162760 9.990760 6.337129 41 H 5.779087 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945255 5.176476 8.215605 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223238 8.510751 1.081498 45 H 8.942390 2.727345 11.341561 2.165877 9.362331 46 H 7.479862 4.044896 8.891451 2.147419 7.155946 47 H 10.703486 5.067724 13.198258 3.408812 10.743210 48 H 9.534980 5.902241 11.182551 3.410022 8.901793 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078546 7.521072 8.394646 33 H 5.707903 5.028291 6.822349 6.262792 7.067316 34 H 7.066006 6.564279 8.294461 7.870169 8.655764 35 H 6.256887 4.668160 7.194352 5.858272 7.028499 36 H 7.707900 6.349608 8.765011 7.592264 8.719510 37 H 6.543158 5.512465 7.634144 6.767569 7.736775 38 H 6.934138 5.335455 7.797968 6.410957 7.574398 39 H 8.812265 7.056620 9.703354 8.133862 9.406225 40 H 11.149390 10.263996 12.389972 11.596251 12.600454 41 H 11.223373 9.518524 12.161475 10.600354 11.882890 42 H 9.150937 8.588379 10.278322 9.779103 10.570088 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581284 8.231361 10.303970 9.056068 10.066694 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387474 3.251306 0.000000 34 H 10.019268 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461029 3.493568 39 H 10.556957 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436859 41 H 13.029529 5.807203 6.601972 6.115737 5.556076 42 H 11.845451 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051059 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863153 7.048872 6.739104 46 H 4.596371 5.574225 4.594972 6.094886 3.779723 47 H 2.676302 8.956377 7.684083 9.112671 8.223829 48 H 2.676193 8.049181 6.786232 8.418454 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508346 5.357646 4.703174 43 H 6.815520 5.592634 6.667339 8.347186 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155293 45 H 8.033939 6.786132 7.429894 9.305716 11.177200 46 H 5.498509 4.863235 4.476308 6.057099 9.519907 47 H 9.759722 8.564831 8.809391 10.753047 13.285380 48 H 7.824557 7.156779 6.530031 8.121791 11.946770 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806058 4.167960 9.290786 0.000000 45 H 11.653429 9.142857 2.248909 10.002686 0.000000 46 H 8.511179 8.086797 4.799164 7.546903 4.298550 47 H 13.206600 11.058698 4.699854 11.195298 2.451375 48 H 10.553497 10.223767 6.348142 9.081261 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799793219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3350 2816. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2398 719. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000683 -0.000003025 -0.000002166 2 9 0.000000303 -0.000002327 -0.000000732 3 9 -0.000000097 0.000001444 -0.000000254 4 8 -0.000000192 0.000001512 0.000000589 5 7 0.000000056 -0.000000957 0.000002810 6 7 0.000000145 -0.000000227 -0.000001722 7 7 -0.000000144 0.000000401 0.000003883 8 7 -0.000000191 -0.000001079 0.000005272 9 7 -0.000000345 0.000002301 0.000000024 10 6 0.000000011 0.000000140 0.000000083 11 6 0.000000059 -0.000000397 -0.000001799 12 6 0.000000063 -0.000001295 0.000001330 13 6 0.000000020 0.000000446 0.000000002 14 6 -0.000000038 0.000001083 -0.000002871 15 6 -0.000000042 -0.000001145 -0.000001396 16 6 0.000000026 -0.000000778 -0.000000416 17 6 -0.000000318 0.000002039 0.000000243 18 6 0.000000198 -0.000001339 -0.000000943 19 6 0.000000036 -0.000000477 -0.000000590 20 6 -0.000000299 0.000002370 0.000000302 21 6 0.000000094 -0.000001966 0.000003838 22 6 0.000000248 -0.000002830 -0.000001819 23 6 -0.000000116 0.000001139 -0.000000177 24 6 0.000000076 -0.000000459 -0.000001142 25 6 -0.000000078 0.000000181 0.000005081 26 6 0.000000426 -0.000001358 -0.000001154 27 6 -0.000000092 0.000001292 -0.000000941 28 6 0.000000112 -0.000000651 -0.000001083 29 6 -0.000000059 0.000001973 -0.000000409 30 6 -0.000000164 0.000000981 -0.000000480 31 6 -0.000000147 0.000001831 -0.000000251 32 1 0.000000223 -0.000001353 -0.000002117 33 1 0.000000141 -0.000001509 0.000001439 34 1 0.000000261 -0.000002523 0.000000883 35 1 -0.000000151 0.000002094 -0.000002453 36 1 -0.000000091 0.000001589 -0.000002916 37 1 0.000000062 0.000000727 -0.000004098 38 1 -0.000000236 0.000001539 0.000001814 39 1 -0.000000358 0.000002978 0.000000652 40 1 0.000000207 -0.000001432 -0.000000861 41 1 -0.000000423 0.000003608 0.000000525 42 1 0.000000212 -0.000003037 0.000003441 43 1 0.000000441 -0.000003811 -0.000002108 44 1 -0.000000353 0.000001234 0.000006066 45 1 0.000000339 -0.000002687 -0.000001569 46 1 -0.000000269 0.000001922 -0.000000661 47 1 0.000000158 -0.000001398 -0.000001054 48 1 -0.000000398 0.000003234 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000079 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 Trust test= 0.00D+00 RLast= 6.11D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.29167860D-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= 5.24893236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007558 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97260 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 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2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 0.00000 -0.00000 -0.00000 2.14403 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -3.14123 D102 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.864827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751873 -1.712599 2.562093 2 9 0 -3.569367 -1.145750 1.730516 3 9 0 -7.009880 -1.112780 -1.440258 4 8 0 -0.873808 0.292744 -1.257285 5 7 0 -2.132621 2.040594 0.733066 6 7 0 1.550768 -1.017022 0.228932 7 7 0 -1.825416 2.744045 -0.379241 8 7 0 -3.487198 3.760993 0.754748 9 7 0 8.663368 0.924383 -1.671568 10 6 0 -1.561686 -0.208875 -0.138269 11 6 0 -0.886391 -1.561269 0.255660 12 6 0 -1.439565 0.801518 1.027154 13 6 0 -3.038327 -0.457148 -0.476496 14 6 0 -0.805019 -2.512098 -0.941728 15 6 0 0.478828 -1.382197 0.865522 16 6 0 -3.969026 -0.908932 0.460785 17 6 0 -3.519337 -0.240484 -1.770149 18 6 0 2.652622 -0.967530 1.054386 19 6 0 -5.304020 -1.136727 0.169080 20 6 0 -4.850782 -0.454925 -2.114255 21 6 0 -3.124229 2.658644 1.393094 22 6 0 2.404570 -1.314399 2.360325 23 6 0 -5.722094 -0.900032 -1.132180 24 6 0 3.949605 -0.565394 0.490612 25 6 0 -2.668053 3.763316 -0.322811 26 6 0 5.113010 -0.515828 1.274657 27 6 0 4.036595 -0.219762 -0.866609 28 6 0 6.325409 -0.133957 0.724796 29 6 0 5.244034 0.163708 -1.428425 30 6 0 6.398444 0.208980 -0.633986 31 6 0 7.646737 0.603267 -1.205843 32 1 0 -1.526306 -2.011743 1.020318 33 1 0 -0.381796 1.026996 1.184833 34 1 0 -1.860975 0.400211 1.948595 35 1 0 -0.152360 -2.098450 -1.711896 36 1 0 -1.796643 -2.676605 -1.370918 37 1 0 -0.403159 -3.478091 -0.625097 38 1 0 -1.073607 1.247824 -1.313355 39 1 0 -2.815748 0.099225 -2.521694 40 1 0 -5.988853 -1.486038 0.932516 41 1 0 -5.210501 -0.283221 -3.122480 42 1 0 -3.537493 2.281029 2.318022 43 1 0 3.087676 -1.359596 3.196393 44 1 0 -2.682556 4.530231 -1.085221 45 1 0 5.078483 -0.778225 2.326738 46 1 0 3.139423 -0.256303 -1.473944 47 1 0 7.217744 -0.099768 1.340585 48 1 0 5.299225 0.428857 -2.478940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436885 0.000000 3 F 8.753480 4.678892 0.000000 4 O 4.609978 4.273436 6.297647 0.000000 5 N 5.074653 3.634822 6.201190 2.932761 0.000000 6 N 2.562363 5.337331 8.722388 3.130958 4.813577 7 N 5.929211 4.756358 6.548246 2.772255 1.351460 8 N 7.155168 5.003498 6.401641 4.786109 2.189776 9 N 9.352503 12.864658 15.806778 9.567043 11.116725 10 C 3.860789 2.898425 5.674068 1.406057 2.478972 11 C 2.833097 3.089695 6.369805 2.393017 3.841149 12 C 3.671406 2.970290 6.386006 2.407820 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919257 14 C 3.916615 4.080369 6.380198 2.823375 5.029360 15 C 1.749878 4.146324 7.840278 3.023469 4.307286 16 C 5.229557 1.352045 3.591979 3.738472 3.485144 17 C 6.259287 3.616167 3.612980 2.747032 3.659560 18 C 2.537943 6.261154 9.980395 4.400888 5.661325 19 C 6.536971 2.333921 2.345315 4.868746 4.524514 20 C 7.405385 4.111147 2.355579 4.136391 4.660821 21 C 5.958061 3.845180 6.111449 4.205518 1.341979 22 C 1.711923 6.009411 10.154652 5.139823 5.872823 23 C 7.498011 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642585 11.141733 5.201620 6.621437 25 C 7.071366 5.396985 6.623931 4.017142 2.090296 26 C 4.702049 8.717125 12.437507 6.550306 7.702453 27 C 4.977345 8.090313 11.097350 4.952509 6.762204 28 C 6.077177 9.997089 13.545313 7.479268 8.733099 29 C 6.294782 9.453551 12.320227 6.121596 7.912635 30 C 6.766917 10.333606 13.497418 7.299395 8.831915 31 C 8.191442 11.725282 14.758597 8.526356 10.072791 32 H 2.767067 2.329897 6.077183 3.305131 4.107501 33 H 3.269164 3.896049 7.443201 2.597142 2.072887 34 H 3.415746 2.314337 6.347023 3.356147 2.059650 35 H 4.385602 4.943053 6.933319 2.538694 5.199131 36 H 4.784644 3.886510 5.443179 3.111522 5.176060 37 H 3.822204 4.584059 7.064556 3.852321 5.940668 38 H 5.207262 4.606860 6.389672 0.977364 2.436767 39 H 6.469585 4.494351 4.497689 2.325363 3.850850 40 H 6.938605 2.570314 2.609957 5.841489 5.229478 41 H 8.361064 5.195079 2.599193 4.755796 5.453320 42 H 5.865773 3.476922 6.140039 4.881733 2.131562 43 H 2.446002 6.819879 11.113960 6.185373 6.699311 44 H 8.004444 6.397778 7.120067 4.610582 3.131595 45 H 4.432607 8.676167 12.666125 7.030076 7.904781 46 H 4.910274 7.487826 10.185433 4.056404 6.159633 47 H 6.775013 10.844717 14.532191 8.507421 9.611429 48 H 7.118726 9.942375 12.448677 6.294227 8.255121 6 7 8 9 10 6 N 0.000000 7 N 5.090591 0.000000 8 N 6.963261 2.254248 0.000000 9 N 7.613806 10.723612 12.711004 0.000000 10 C 3.236557 2.974451 4.501659 10.401298 0.000000 11 C 2.497330 4.452033 5.944725 10.054380 1.562105 12 C 3.589754 2.429041 3.609085 10.457889 1.547261 13 C 4.676631 3.424654 4.417031 11.843415 1.535092 14 C 3.025793 5.383738 7.030205 10.099129 2.554002 15 C 1.299097 4.887213 6.495694 8.873772 2.558901 16 C 5.525719 4.317980 4.703911 12.941613 2.577641 17 C 5.505024 3.702892 4.731591 12.238665 2.548809 18 C 1.377645 5.990316 7.755391 6.865801 4.445038 19 C 6.856094 5.240395 5.256569 14.238121 3.867873 20 C 6.840052 4.732497 5.278684 13.591567 3.844895 21 C 6.059817 2.198949 1.324540 12.302327 3.606837 22 C 2.315221 6.470623 7.940429 7.774372 4.816258 23 C 7.400056 5.387979 5.502764 14.510718 4.332961 24 C 2.454967 6.712667 8.607754 5.395741 5.558500 25 C 6.399571 1.323683 1.353564 11.759243 4.127519 26 C 3.746239 7.842442 9.618996 4.833166 6.829505 27 C 2.831108 6.586718 8.665026 4.833637 5.645471 28 C 4.880870 8.714227 10.557405 3.511224 7.934530 29 C 4.216773 7.598424 9.692323 3.511351 6.936941 30 C 5.074217 8.609490 10.595815 2.591960 7.986489 31 C 6.468752 9.746173 11.737958 1.163423 9.305608 32 H 3.329286 4.966463 6.102467 10.940592 2.143340 33 H 2.970953 2.734707 4.159715 9.486019 2.161045 34 H 4.075019 3.303581 3.919787 11.141909 2.194439 35 H 2.799454 5.293850 7.179035 9.319668 2.834254 36 H 4.064344 5.510689 6.987066 11.066586 2.768450 37 H 3.256387 6.387350 7.988718 10.133054 3.502422 38 H 3.794143 1.917411 4.051974 9.748928 1.934172 39 H 5.280001 3.544847 4.959281 11.540091 2.710778 40 H 7.586889 6.078530 5.815601 15.075774 4.730490 41 H 7.581898 5.305516 5.861599 14.001703 4.714329 42 H 6.413410 3.228129 2.153288 12.908072 4.017064 43 H 3.359356 7.332360 8.683952 7.746092 5.836154 44 H 7.100707 2.103225 2.150503 11.919560 4.961068 45 H 4.111276 8.209296 9.820720 5.633536 7.105791 46 H 2.449960 5.903396 8.063364 5.652171 4.887402 47 H 5.847371 9.634512 11.394931 3.494536 8.903780 48 H 4.845004 7.780060 9.937862 3.494975 7.277193 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527047 2.530068 0.000000 14 C 1.531155 3.906302 3.070330 0.000000 15 C 1.505928 2.911180 3.876482 2.488191 0.000000 16 C 3.157572 3.105574 1.395996 3.814200 4.491236 17 C 3.575022 3.638148 1.397087 3.635111 4.922966 18 C 3.676288 4.458280 5.915318 4.280822 2.221035 19 C 4.438827 4.407619 2.451930 4.833896 5.829805 20 C 4.749410 4.804529 2.442796 4.687748 6.176055 21 C 4.910126 2.533953 3.634681 6.129167 5.439553 22 C 3.914202 4.586047 6.197383 4.758098 2.438752 23 C 5.074186 5.089012 2.797976 5.178094 6.532590 24 C 4.943058 5.585649 7.055367 5.333639 3.585250 25 C 5.644480 3.479057 4.239463 6.575316 6.147463 26 C 6.174472 6.688266 8.337522 6.627256 4.732190 27 C 5.224454 5.883679 7.089645 5.357394 4.124226 28 C 7.366639 7.826964 9.446011 7.699082 5.980002 29 C 6.587397 7.148928 8.359973 6.632334 5.509919 30 C 7.549442 8.033983 9.461564 7.706416 6.310485 31 C 8.923871 9.358764 10.762296 9.011517 7.720851 32 H 1.094130 2.814606 2.635037 2.149473 2.107333 33 H 2.795906 1.092967 3.466966 4.150490 2.578147 34 H 2.768257 1.089811 2.828832 4.236809 3.134438 35 H 2.167636 4.191552 3.542441 1.090975 2.748546 36 H 2.172163 4.239763 2.695878 1.092971 3.443099 37 H 2.164129 4.703098 4.011520 1.093110 2.718937 38 H 3.223021 2.410621 2.732653 3.787778 3.751609 39 H 3.767408 3.870584 2.131180 3.654905 4.951978 40 H 5.147710 5.092926 3.427759 5.606936 6.468862 41 H 5.634108 5.711049 3.427801 5.397392 7.034229 42 H 5.103423 2.873429 3.944123 6.408311 5.626705 43 H 4.947908 5.465521 7.199475 5.797015 3.498508 44 H 6.490804 4.462113 5.036970 7.289728 6.982589 45 H 6.362566 6.831505 8.593243 6.950164 4.863822 46 H 4.571831 5.323683 6.260977 4.574985 3.717459 47 H 8.306025 8.709739 10.421924 8.682915 6.876285 48 H 7.049856 7.605449 8.620299 6.947951 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648460 6.826394 0.000000 19 C 1.385349 2.783695 8.007531 0.000000 20 C 2.759429 1.391812 8.161134 2.425675 0.000000 21 C 3.782919 4.308962 6.829045 4.544727 4.997678 22 C 6.662986 7.301149 1.373800 8.015952 8.567421 23 C 2.368726 2.386241 8.655720 1.387114 1.386282 24 C 7.926136 7.810358 1.470278 9.276819 9.178472 25 C 4.912887 4.341646 7.251700 5.585759 5.076134 26 C 9.126900 9.157732 2.511188 10.493919 10.524523 27 C 8.144133 7.609791 2.482893 9.442488 8.977605 28 C 10.326941 10.156531 3.780588 11.685804 11.535618 29 C 9.465736 8.779340 3.762907 10.747307 10.136981 30 C 10.484880 9.992760 4.273870 11.806927 11.365609 31 C 11.831752 11.212116 5.702388 13.139258 12.575093 32 H 2.737910 3.859564 4.307549 3.970061 4.827149 33 H 4.140083 4.492503 3.633571 5.471905 5.749079 34 H 2.893323 4.121858 4.800300 4.169342 5.116342 35 H 4.549993 3.846032 4.098685 5.567996 4.993820 36 H 3.346498 3.010272 5.347803 4.128500 3.849179 37 H 4.527155 4.637220 4.296670 5.489184 5.580186 38 H 4.022764 2.899193 4.939511 5.077411 4.219935 39 H 3.352852 1.084094 6.620376 3.867731 2.148127 40 H 2.152971 3.867081 8.657875 1.083443 3.411923 41 H 3.843509 2.165794 8.929904 3.401703 1.084157 42 H 3.716369 4.803280 7.104043 4.406771 5.371708 43 H 7.581801 8.340957 2.220627 8.923837 9.593776 44 H 5.799107 4.891733 7.954081 6.368655 5.532802 45 H 9.238847 9.539191 2.745819 10.610391 10.881969 46 H 7.395887 6.665363 2.671192 8.646757 8.018281 47 H 11.250450 11.179507 4.655670 12.619124 12.558319 48 H 9.814894 8.872284 4.630204 11.040465 10.194935 21 22 23 24 25 21 C 0.000000 22 C 6.876643 0.000000 23 C 5.078394 8.855053 0.000000 24 C 7.826111 2.538497 9.812603 0.000000 25 C 2.091106 7.662501 5.632855 7.949389 0.000000 26 C 8.828556 3.025233 11.105852 1.403814 9.022634 27 C 8.041696 3.778206 9.785975 1.403238 7.817476 28 C 9.876280 4.409238 12.213827 2.425990 9.857413 29 C 9.176791 4.960038 11.021582 2.426899 8.762459 30 C 10.039482 5.218967 12.181361 2.803782 9.743280 31 C 11.269106 6.623844 13.453288 4.232318 10.824073 32 H 4.950235 4.211140 4.844975 5.688419 6.038120 33 H 3.197903 3.824624 6.131946 4.666764 3.871358 34 H 2.646679 4.615656 5.107842 6.068026 4.137770 35 H 6.411155 4.871921 5.726623 4.901777 6.528290 36 H 6.153626 5.781693 4.315364 6.398583 6.582588 37 H 7.009767 4.634399 5.932503 5.354920 7.593359 38 H 3.676999 5.670857 5.123919 5.636906 3.138652 39 H 4.687361 7.285888 3.372849 7.435436 4.275800 40 H 5.059308 8.515730 2.162760 9.990786 6.337135 41 H 5.779057 9.440010 2.145572 9.850969 5.538651 42 H 1.081144 6.945286 5.176439 8.215727 3.150730 43 H 7.614847 1.080596 9.826484 2.948716 8.470977 44 H 3.136871 8.479996 6.223243 8.510828 1.081498 45 H 8.942497 2.727347 11.341579 2.165877 9.362400 46 H 7.479983 4.044897 8.891438 2.147420 7.156062 47 H 10.703644 5.067726 13.198272 3.408812 10.743337 48 H 9.535154 5.902241 11.182539 3.410022 8.901968 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810504 6.141463 8.078543 7.521066 8.394642 33 H 5.708001 5.028420 6.822467 6.262935 7.067455 34 H 7.066101 6.564379 8.294571 7.870283 8.655883 35 H 6.256861 4.668118 7.194317 5.858224 7.028454 36 H 7.707874 6.349573 8.764977 7.592221 8.719468 37 H 6.543102 5.512391 7.634074 6.767483 7.736691 38 H 6.934154 5.335499 7.798001 6.411017 7.574449 39 H 8.812251 7.056605 9.703341 8.133848 9.406212 40 H 11.149428 10.264011 12.390010 11.596270 12.600483 41 H 11.223359 9.518496 12.161457 10.600324 11.882865 42 H 9.151078 8.588518 10.278491 9.779270 10.570269 43 H 2.916675 4.325235 4.253693 5.325343 5.300323 44 H 9.581366 8.231477 10.304089 9.056221 10.066845 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794835 0.000000 33 H 8.387623 3.251292 0.000000 34 H 10.019396 2.605998 1.778809 0.000000 35 H 8.269297 3.059451 4.267563 4.749934 0.000000 36 H 9.998112 2.496624 4.717024 4.526599 1.776005 37 H 9.044091 2.473667 4.855112 4.877535 1.774104 38 H 8.744793 4.034321 2.601598 3.461028 3.493577 39 H 10.556946 4.320266 4.530257 4.581012 3.546714 40 H 13.959481 4.494263 6.149642 4.650778 6.436817 41 H 13.029502 5.807224 6.601970 6.115735 5.556041 42 H 11.845653 4.914956 3.579823 2.546501 6.846838 43 H 6.634573 5.142901 4.666844 5.398432 5.927483 44 H 11.051239 6.969048 4.766476 5.190001 7.122782 45 H 4.580784 6.844819 5.863226 7.048956 6.739087 46 H 4.596370 5.574221 4.595099 6.094978 3.779678 47 H 2.676302 8.956374 7.684196 9.112782 8.223796 48 H 2.676193 8.049174 6.786384 8.418572 6.057674 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990894 4.822601 0.000000 39 H 3.173025 4.713264 2.411311 0.000000 40 H 4.929288 6.131429 6.056203 4.951083 0.000000 41 H 4.522242 6.289249 4.767696 2.498409 4.300651 42 H 6.420044 7.187034 4.508342 5.357615 4.703147 43 H 6.815528 5.592651 6.667289 8.347161 9.355454 44 H 7.266701 8.339100 3.662643 4.659937 7.155303 45 H 8.033920 6.786089 7.429897 9.305703 11.177245 46 H 5.498475 4.863162 4.476361 6.057082 9.519912 47 H 9.759688 8.564761 8.809421 10.753035 13.285424 48 H 7.824509 7.156686 6.530105 8.121778 11.946781 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485537 7.610424 0.000000 44 H 5.806053 4.167960 9.290740 0.000000 45 H 11.653420 9.142984 2.248912 10.002745 0.000000 46 H 8.511147 8.086919 4.799165 7.547016 4.298551 47 H 13.206585 11.058874 4.699857 11.195417 2.451375 48 H 10.553461 10.223941 6.348143 9.081440 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741631 0.0622684 0.0594895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1780813345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 -0.000001 -0.000005 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2312 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000148 -0.000003168 -0.000002249 2 9 0.000000315 -0.000002267 -0.000000882 3 9 -0.000000235 0.000001460 -0.000000227 4 8 -0.000000142 0.000001467 0.000000623 5 7 0.000000169 -0.000000947 0.000003075 6 7 0.000000063 -0.000000188 -0.000001134 7 7 -0.000000192 0.000000245 0.000003632 8 7 0.000000250 -0.000001049 0.000005218 9 7 -0.000000328 0.000002426 0.000000056 10 6 -0.000000014 -0.000000182 0.000000156 11 6 -0.000000020 -0.000000116 -0.000001706 12 6 0.000000104 -0.000001298 0.000001244 13 6 -0.000000153 0.000000504 -0.000000309 14 6 0.000000003 0.000001054 -0.000002866 15 6 0.000000441 -0.000001270 -0.000001630 16 6 0.000000131 -0.000000821 -0.000000215 17 6 -0.000000106 0.000001961 0.000000489 18 6 0.000000135 -0.000001061 -0.000001715 19 6 0.000000142 -0.000000413 -0.000000475 20 6 -0.000000395 0.000002329 0.000000266 21 6 -0.000000004 -0.000001872 0.000003727 22 6 0.000000577 -0.000002941 -0.000001897 23 6 -0.000000059 0.000001195 -0.000000316 24 6 0.000000200 -0.000000484 -0.000001088 25 6 -0.000000480 0.000000272 0.000005233 26 6 -0.000000035 -0.000001404 -0.000001380 27 6 -0.000000114 0.000001173 -0.000000737 28 6 0.000000002 -0.000000676 -0.000000890 29 6 -0.000000352 0.000001851 -0.000000292 30 6 -0.000000008 0.000001059 -0.000000607 31 6 -0.000000081 0.000001811 -0.000000303 32 1 0.000000209 -0.000001350 -0.000002114 33 1 0.000000127 -0.000001500 0.000001415 34 1 0.000000229 -0.000002537 0.000000910 35 1 -0.000000162 0.000002106 -0.000002418 36 1 -0.000000107 0.000001608 -0.000002920 37 1 0.000000047 0.000000749 -0.000004109 38 1 -0.000000287 0.000001589 0.000001790 39 1 -0.000000334 0.000002937 0.000000650 40 1 0.000000182 -0.000001413 -0.000000846 41 1 -0.000000442 0.000003605 0.000000519 42 1 0.000000229 -0.000002978 0.000003463 43 1 0.000000591 -0.000003827 -0.000001939 44 1 -0.000000328 0.000001177 0.000006090 45 1 0.000000374 -0.000002661 -0.000001533 46 1 -0.000000190 0.000001913 -0.000000579 47 1 0.000000248 -0.000001358 -0.000001023 48 1 -0.000000349 0.000003290 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001647 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 0.000000086 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= 9.91D-11 DEPred=-4.86D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.72881076D-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: 0.45069 0.54931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004420 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97260 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 -0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14403 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 -0.00000 0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 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-3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D26 0.00679 0.00000 0.00000 0.00000 0.00000 0.00680 D27 3.14123 -0.00000 -0.00000 0.00000 -0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 -0.00000 -0.00000 -0.00000 3.13821 D30 -0.92509 0.00000 0.00001 -0.00000 0.00001 -0.92507 D31 1.24617 0.00000 0.00001 -0.00000 0.00001 1.24619 D32 -2.98931 0.00000 0.00001 -0.00000 0.00001 -2.98929 D33 -2.99517 0.00000 0.00001 -0.00000 0.00001 -2.99516 D34 -0.82391 0.00000 0.00001 -0.00000 0.00001 -0.82390 D35 1.22379 0.00000 0.00001 -0.00000 0.00001 1.22381 D36 1.17112 0.00000 0.00001 -0.00000 0.00001 1.17113 D37 -2.94080 0.00000 0.00001 -0.00000 0.00001 -2.94079 D38 -0.89310 0.00000 0.00001 -0.00000 0.00001 -0.89309 D39 1.15737 -0.00000 -0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 -0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 -0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 -0.00000 -0.00000 -0.00000 -3.07514 D43 1.12341 -0.00000 -0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 -0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05317 0.00000 -0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 -0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 0.00000 0.00000 -0.00000 0.00000 -3.09966 D49 0.04684 0.00000 0.00000 0.00000 0.00000 0.04684 D50 1.12328 0.00000 0.00000 -0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98961 0.00000 0.00000 -0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12787 -0.00000 0.00000 -0.00000 0.00000 1.12788 D55 -0.97544 -0.00000 0.00000 -0.00000 0.00000 -0.97543 D56 -3.06321 -0.00000 0.00000 -0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 0.00000 -0.00000 0.00000 -1.07263 D58 3.10725 0.00000 0.00000 -0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 -0.00000 0.00000 1.01948 D60 -3.11785 0.00000 0.00000 -0.00000 0.00000 -3.11784 D61 1.06203 0.00000 0.00000 -0.00000 0.00000 1.06203 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92641 0.00000 0.00003 0.00000 0.00003 1.92645 D64 -1.24654 0.00000 0.00003 0.00000 0.00003 -1.24650 D65 -2.17329 0.00000 0.00003 0.00000 0.00003 -2.17326 D66 0.93694 0.00000 0.00003 0.00000 0.00003 0.93698 D67 -0.11126 0.00000 0.00003 0.00000 0.00003 -0.11123 D68 2.99897 0.00000 0.00003 0.00000 0.00003 2.99901 D69 -0.00128 -0.00000 -0.00000 0.00000 -0.00000 -0.00128 D70 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 -0.00000 0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 0.00000 0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 -0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D86 3.13830 0.00000 -0.00000 0.00000 0.00000 3.13830 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00001 -3.14030 D88 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D89 -3.12374 -0.00000 -0.00002 0.00001 -0.00001 -3.12375 D90 0.01812 -0.00000 -0.00001 0.00001 -0.00000 0.01812 D91 0.01645 -0.00000 -0.00001 0.00001 -0.00000 0.01644 D92 -3.12487 0.00000 -0.00001 0.00001 -0.00000 -3.12487 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00166 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D105 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 3.14020 0.00000 0.00000 -0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D123 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.931044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751869 -1.712674 2.562074 2 9 0 -3.569354 -1.145723 1.730532 3 9 0 -7.009902 -1.112746 -1.440204 4 8 0 -0.873811 0.292707 -1.257314 5 7 0 -2.132579 2.040591 0.733035 6 7 0 1.550758 -1.017036 0.228929 7 7 0 -1.825383 2.744023 -0.379286 8 7 0 -3.487127 3.761013 0.754721 9 7 0 8.663337 0.924492 -1.671523 10 6 0 -1.561682 -0.208895 -0.138284 11 6 0 -0.886399 -1.561292 0.255650 12 6 0 -1.439536 0.801509 1.027127 13 6 0 -3.038330 -0.457154 -0.476493 14 6 0 -0.805037 -2.512126 -0.941735 15 6 0 0.478821 -1.382231 0.865512 16 6 0 -3.969025 -0.908915 0.460803 17 6 0 -3.519351 -0.240500 -1.770144 18 6 0 2.652612 -0.967559 1.054383 19 6 0 -5.304025 -1.136696 0.169115 20 6 0 -4.850803 -0.454928 -2.114233 21 6 0 -3.124164 2.658665 1.393073 22 6 0 2.404565 -1.314463 2.360313 23 6 0 -5.722110 -0.900012 -1.132143 24 6 0 3.949592 -0.565398 0.490619 25 6 0 -2.668003 3.763309 -0.322854 26 6 0 5.112996 -0.515840 1.274664 27 6 0 4.036578 -0.219731 -0.866594 28 6 0 6.325392 -0.133940 0.724813 29 6 0 5.244013 0.163767 -1.428400 30 6 0 6.398422 0.209033 -0.633960 31 6 0 7.646710 0.603351 -1.205807 32 1 0 -1.526319 -2.011757 1.020309 33 1 0 -0.381763 1.026973 1.184792 34 1 0 -1.860941 0.400215 1.948577 35 1 0 -0.152371 -2.098488 -1.711903 36 1 0 -1.796662 -2.676622 -1.370927 37 1 0 -0.403189 -3.478124 -0.625099 38 1 0 -1.073603 1.247788 -1.313392 39 1 0 -2.815766 0.099191 -2.521701 40 1 0 -5.988854 -1.485989 0.932563 41 1 0 -5.210530 -0.283232 -3.122456 42 1 0 -3.537417 2.281070 2.318014 43 1 0 3.087672 -1.359678 3.196380 44 1 0 -2.682507 4.530214 -1.085274 45 1 0 5.078473 -0.778263 2.326739 46 1 0 3.139406 -0.256266 -1.473929 47 1 0 7.217726 -0.099757 1.340603 48 1 0 5.299200 0.428944 -2.478908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436876 0.000000 3 F 8.753470 4.678892 0.000000 4 O 4.610002 4.273436 6.297647 0.000000 5 N 5.074685 3.634820 6.201193 2.932761 0.000000 6 N 2.562362 5.337313 8.722389 3.130955 4.813541 7 N 5.929248 4.756352 6.548241 2.772251 1.351461 8 N 7.155199 5.003501 6.401654 4.786110 2.189777 9 N 9.352503 12.864622 15.806779 9.567022 11.116626 10 C 3.860804 2.898425 5.674068 1.406057 2.478973 11 C 2.833096 3.089696 6.369804 2.393017 3.841148 12 C 3.671435 2.970288 6.386006 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919259 14 C 3.916600 4.080382 6.380211 2.823368 5.029360 15 C 1.749877 4.146313 7.840276 3.023478 4.307281 16 C 5.229552 1.352045 3.591979 3.738472 3.485144 17 C 6.259291 3.616166 3.612980 2.747032 3.659565 18 C 2.537943 6.261133 9.980392 4.400894 5.661297 19 C 6.536961 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660825 21 C 5.958088 3.845184 6.111462 4.205520 1.341979 22 C 1.711924 6.009393 10.154645 5.139842 5.872827 23 C 7.498004 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642559 11.141731 5.201618 6.621385 25 C 7.071402 5.396982 6.623932 4.017141 2.090296 26 C 4.702049 8.717097 12.437503 6.550307 7.702406 27 C 4.977344 8.090286 11.097353 4.952492 6.762127 28 C 6.077177 9.997058 13.545310 7.479263 8.733036 29 C 6.294781 9.453520 12.320230 6.121574 7.912546 30 C 6.766916 10.333574 13.497418 7.299380 8.831833 31 C 8.191442 11.725248 14.758598 8.526338 10.072699 32 H 2.767062 2.329898 6.077173 3.305130 4.107506 33 H 3.269204 3.896046 7.443201 2.597141 2.072888 34 H 3.415766 2.314334 6.347022 3.356147 2.059651 35 H 4.385588 4.943065 6.933343 2.538688 5.199127 36 H 4.784632 3.886533 5.443196 3.111507 5.176060 37 H 3.822178 4.584069 7.064564 3.852316 5.940668 38 H 5.207295 4.606858 6.389668 0.977364 2.436767 39 H 6.469594 4.494351 4.497689 2.325363 3.850855 40 H 6.938591 2.570315 2.609957 5.841488 5.229478 41 H 8.361064 5.195079 2.599193 4.755796 5.453325 42 H 5.865794 3.476933 6.140061 4.881737 2.131563 43 H 2.446002 6.819860 11.113951 6.185395 6.699322 44 H 8.004483 6.397774 7.120064 4.610580 3.131596 45 H 4.432607 8.676139 12.666118 7.030085 7.904751 46 H 4.910272 7.487801 10.185438 4.056378 6.159551 47 H 6.775013 10.844684 14.532186 8.507419 9.611370 48 H 7.118725 9.942345 12.448684 6.294197 8.255019 6 7 8 9 10 6 N 0.000000 7 N 5.090562 0.000000 8 N 6.963224 2.254248 0.000000 9 N 7.613805 10.723517 12.710872 0.000000 10 C 3.236545 2.974448 4.501662 10.401269 0.000000 11 C 2.497331 4.452030 5.944727 10.054381 1.562104 12 C 3.589719 2.429041 3.609086 10.457814 1.547261 13 C 4.676625 3.424649 4.417039 11.843397 1.535092 14 C 3.025808 5.383731 7.030209 10.099160 2.554001 15 C 1.299097 4.887214 6.495689 8.873772 2.558902 16 C 5.525709 4.317975 4.703917 12.941590 2.577641 17 C 5.505025 3.702889 4.731605 12.238660 2.548809 18 C 1.377645 5.990300 7.755359 6.865801 4.445032 19 C 6.856088 5.240389 5.256577 14.238105 3.867873 20 C 6.840055 4.732493 5.278699 13.591570 3.844895 21 C 6.059778 2.198949 1.324540 12.302207 3.606842 22 C 2.315221 6.470640 7.940429 7.774371 4.816263 23 C 7.400055 5.387973 5.502776 14.510714 4.332961 24 C 2.454967 6.712625 8.607692 5.395741 5.558485 25 C 6.399539 1.323683 1.353564 11.759127 4.127519 26 C 3.746238 7.842408 9.618936 4.833166 6.829493 27 C 2.831108 6.586645 8.664936 4.833638 5.645447 28 C 4.880870 8.714175 10.557323 3.511224 7.934512 29 C 4.216772 7.598337 9.692213 3.511351 6.936913 30 C 5.074217 8.609414 10.595711 2.591960 7.986465 31 C 6.468752 9.746085 11.737837 1.163423 9.305581 32 H 3.329288 4.966463 6.102473 10.940595 2.143339 33 H 2.970906 2.734711 4.159714 9.485930 2.161044 34 H 4.074982 3.303581 3.919787 11.141832 2.194439 35 H 2.799467 5.293841 7.179038 9.319697 2.834254 36 H 4.064355 5.510678 6.987073 11.066614 2.768448 37 H 3.256413 6.387345 7.988721 10.133110 3.502421 38 H 3.794133 1.917406 4.051973 9.748886 1.934172 39 H 5.280005 3.544846 4.959295 11.540092 2.710778 40 H 7.586881 6.078523 5.815608 15.075755 4.730490 41 H 7.581904 5.305514 5.861616 14.001714 4.714329 42 H 6.413369 3.228129 2.153288 12.907948 4.017070 43 H 3.359356 7.332385 8.683960 7.746092 5.836162 44 H 7.100679 2.103225 2.150503 11.919442 4.961067 45 H 4.111276 8.209281 9.820681 5.633536 7.105785 46 H 2.449959 5.903313 8.063271 5.652172 4.887373 47 H 5.847371 9.634466 11.394853 3.494536 8.903765 48 H 4.845004 7.779955 9.937735 3.494976 7.277161 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070336 0.000000 15 C 1.505929 2.911174 3.876480 2.488191 0.000000 16 C 3.157572 3.105573 1.395996 3.814213 4.491230 17 C 3.575019 3.638150 1.397087 3.635113 4.922968 18 C 3.676289 4.458253 5.915313 4.280830 2.221035 19 C 4.438827 4.407618 2.451930 4.833910 5.829799 20 C 4.749409 4.804531 2.442796 4.687754 6.176056 21 C 4.910129 2.533953 3.634691 6.129173 5.439547 22 C 3.914202 4.586048 6.197383 4.758094 2.438752 23 C 5.074185 5.089013 2.797976 5.178105 6.532587 24 C 4.943058 5.585604 7.055358 5.333655 3.585249 25 C 5.644480 3.479057 4.239463 6.575313 6.147463 26 C 6.174472 6.688226 8.337513 6.627269 4.732190 27 C 5.224455 5.883616 7.089632 5.357421 4.124226 28 C 7.366639 7.826913 9.445999 7.699101 5.980001 29 C 6.587398 7.148857 8.359957 6.632363 5.509918 30 C 7.549443 8.033918 9.461549 7.706442 6.310485 31 C 8.923872 9.358693 10.762279 9.011545 7.720851 32 H 1.094130 2.814612 2.635031 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150482 2.578141 34 H 2.768256 1.089811 2.828832 4.236811 3.134427 35 H 2.167635 4.191546 3.542453 1.090975 2.748544 36 H 2.172163 4.239763 2.695884 1.092971 3.443099 37 H 2.164129 4.703097 4.011522 1.093110 2.718939 38 H 3.223021 2.410622 2.732650 3.787771 3.751619 39 H 3.767404 3.870586 2.131180 3.654901 4.951982 40 H 5.147711 5.092925 3.427759 5.606953 6.468855 41 H 5.634106 5.711051 3.427801 5.397397 7.034231 42 H 5.103429 2.873429 3.944139 6.408322 5.626696 43 H 4.947907 5.465529 7.199476 5.797009 3.498508 44 H 6.490803 4.462113 5.036969 7.289722 6.982591 45 H 6.362566 6.831479 8.593236 6.950171 4.863821 46 H 4.571831 5.323615 6.260963 4.575015 3.717458 47 H 8.306025 8.709692 10.421913 8.682932 6.876285 48 H 7.049858 7.605370 8.620281 6.947985 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648448 6.826397 0.000000 19 C 1.385349 2.783695 8.007520 0.000000 20 C 2.759429 1.391812 8.161137 2.425675 0.000000 21 C 3.782928 4.308976 6.829009 4.544737 4.997694 22 C 6.662976 7.301154 1.373800 8.015941 8.567423 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926120 7.810359 1.470278 9.276808 9.178475 25 C 4.912886 4.341650 7.251678 5.585758 5.076137 26 C 9.126883 9.157733 2.511187 10.493904 10.524525 27 C 8.144117 7.609789 2.482893 9.442478 8.977609 28 C 10.326921 10.156531 3.780588 11.685788 11.535620 29 C 9.465717 8.779337 3.762906 10.747295 10.136984 30 C 10.484859 9.992758 4.273870 11.806913 11.365611 31 C 11.831730 11.212113 5.702388 13.139243 12.575095 32 H 2.737904 3.859554 4.307550 3.970053 4.827138 33 H 4.140081 4.492504 3.633538 5.471904 5.749080 34 H 2.893321 4.121859 4.800266 4.169341 5.116343 35 H 4.550009 3.846045 4.098691 5.568017 4.993838 36 H 3.346518 3.010269 5.347809 4.128522 3.849182 37 H 4.527163 4.637219 4.296687 5.489194 5.580188 38 H 4.022761 2.899191 4.939514 5.077407 4.219932 39 H 3.352852 1.084094 6.620384 3.867731 2.148128 40 H 2.152971 3.867081 8.657861 1.083444 3.411923 41 H 3.843509 2.165794 8.929910 3.401703 1.084157 42 H 3.716385 4.803299 7.104000 4.406790 5.371730 43 H 7.581790 8.340963 2.220627 8.923824 9.593778 44 H 5.799103 4.891734 7.954064 6.368651 5.532802 45 H 9.238831 9.539193 2.745819 10.610375 10.881971 46 H 7.395872 6.665360 2.671191 8.646749 8.018285 47 H 11.250430 11.179507 4.655670 12.619107 12.558321 48 H 9.814875 8.872279 4.630204 11.040455 10.194939 21 22 23 24 25 21 C 0.000000 22 C 6.876638 0.000000 23 C 5.078407 8.855047 0.000000 24 C 7.826048 2.538497 9.812600 0.000000 25 C 2.091106 7.662513 5.632856 7.949340 0.000000 26 C 8.828495 3.025233 11.105846 1.403814 9.022590 27 C 8.041610 3.778205 9.785974 1.403238 7.817395 28 C 9.876200 4.409238 12.213821 2.425990 9.857348 29 C 9.176689 4.960038 11.021580 2.426899 8.762359 30 C 10.039384 5.218967 12.181357 2.803782 9.743189 31 C 11.268994 6.623844 13.453284 4.232318 10.823967 32 H 4.950243 4.211138 4.844965 5.688421 6.038122 33 H 3.197901 3.824630 6.131946 4.666707 3.871360 34 H 2.646680 4.615647 5.107841 6.067977 4.137770 35 H 6.411158 4.871916 5.726644 4.901792 6.528287 36 H 6.153637 5.781690 4.315380 6.398597 6.582583 37 H 7.009772 4.634393 5.932509 5.354951 7.593357 38 H 3.677000 5.670881 5.123915 5.636894 3.138650 39 H 4.687374 7.285900 3.372849 7.435443 4.275806 40 H 5.059316 8.515714 2.162760 9.990771 6.337133 41 H 5.779073 9.440015 2.145572 9.850978 5.538656 42 H 1.081144 6.945272 5.176460 8.215659 3.150730 43 H 7.614848 1.080596 9.826477 2.948716 8.470998 44 H 3.136871 8.480013 6.223241 8.510783 1.081498 45 H 8.942453 2.727347 11.341572 2.165877 9.362377 46 H 7.479895 4.044896 8.891439 2.147419 7.155973 47 H 10.703567 5.067725 13.198266 3.408812 10.743277 48 H 9.535039 5.902241 11.182539 3.410022 8.901848 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141465 8.078544 7.521069 8.394644 33 H 5.707953 5.028339 6.822406 6.262847 7.067375 34 H 7.066054 6.564317 8.294514 7.870213 8.655815 35 H 6.256872 4.668144 7.194334 5.858253 7.028478 36 H 7.707886 6.349595 8.764993 7.592247 8.719491 37 H 6.543128 5.512439 7.634109 6.767536 7.736738 38 H 6.934149 5.335465 7.797985 6.410974 7.574417 39 H 8.812260 7.056608 9.703348 8.133850 9.406216 40 H 11.149408 10.263999 12.389990 11.596256 12.600465 41 H 11.223367 9.518507 12.161466 10.600335 11.882875 42 H 9.151008 8.588431 10.278403 9.779167 10.570166 43 H 2.916674 4.325235 4.253693 5.325343 5.300323 44 H 9.581328 8.231397 10.304028 9.056120 10.066756 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794838 0.000000 33 H 8.387538 3.251300 0.000000 34 H 10.019323 2.606005 1.778809 0.000000 35 H 8.269325 3.059451 4.267549 4.749931 0.000000 36 H 9.998138 2.496626 4.717018 4.526606 1.776006 37 H 9.044143 2.473665 4.855107 4.877536 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493571 39 H 10.556948 4.320256 4.530259 4.581014 3.546722 40 H 13.959462 4.494257 6.149640 4.650776 6.436839 41 H 13.029513 5.807212 6.601971 6.115736 5.556059 42 H 11.845538 4.914969 3.579819 2.546501 6.846846 43 H 6.634572 5.142899 4.666858 5.398427 5.927475 44 H 11.051132 6.969048 4.766479 5.190001 7.122776 45 H 4.580784 6.844819 5.863198 7.048921 6.739091 46 H 4.596371 5.574223 4.595011 6.094915 3.779710 47 H 2.676302 8.956375 7.684141 9.112728 8.223810 48 H 2.676193 8.049178 6.786286 8.418496 6.057709 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990879 4.822597 0.000000 39 H 3.173010 4.713258 2.411311 0.000000 40 H 4.929315 6.131441 6.056199 4.951083 0.000000 41 H 4.522241 6.289249 4.767694 2.498410 4.300650 42 H 6.420064 7.187045 4.508344 5.357632 4.703164 43 H 6.815523 5.592641 6.667318 8.347175 9.355435 44 H 7.266691 8.339096 3.662640 4.659940 7.155298 45 H 8.033926 6.786104 7.429903 9.305713 11.177224 46 H 5.498499 4.863215 4.476314 6.057082 9.519903 47 H 9.759704 8.564794 8.809409 10.753043 13.285402 48 H 7.824540 7.156747 6.530050 8.121776 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242890 0.000000 43 H 10.485542 7.610413 0.000000 44 H 5.806055 4.167960 9.290767 0.000000 45 H 11.653427 9.142929 2.248911 10.002728 0.000000 46 H 8.511158 8.086833 4.799164 7.546927 4.298551 47 H 13.206594 11.058787 4.699856 11.195362 2.451375 48 H 10.553473 10.223827 6.348143 9.081315 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1792549046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000377 -0.000003176 -0.000002072 2 9 0.000000309 -0.000002309 -0.000000705 3 9 -0.000000154 0.000001469 -0.000000241 4 8 -0.000000201 0.000001456 0.000000593 5 7 -0.000000093 -0.000000998 0.000003091 6 7 0.000000052 -0.000000284 -0.000001315 7 7 -0.000000099 0.000000352 0.000003674 8 7 -0.000000028 -0.000001210 0.000005320 9 7 -0.000000274 0.000002399 0.000000018 10 6 0.000000019 0.000000037 0.000000136 11 6 0.000000071 -0.000000353 -0.000001679 12 6 0.000000149 -0.000001393 0.000001295 13 6 -0.000000054 0.000000440 -0.000000040 14 6 -0.000000024 0.000001104 -0.000002866 15 6 0.000000256 -0.000001024 -0.000001700 16 6 0.000000050 -0.000000737 -0.000000556 17 6 -0.000000212 0.000002008 0.000000359 18 6 0.000000154 -0.000001169 -0.000001549 19 6 0.000000063 -0.000000444 -0.000000532 20 6 -0.000000302 0.000002369 0.000000249 21 6 0.000000096 -0.000001836 0.000003815 22 6 0.000000412 -0.000002852 -0.000001833 23 6 -0.000000131 0.000001111 -0.000000129 24 6 0.000000084 -0.000000465 -0.000001167 25 6 -0.000000235 0.000000337 0.000005098 26 6 0.000000199 -0.000001378 -0.000001255 27 6 -0.000000118 0.000001193 -0.000000734 28 6 0.000000119 -0.000000626 -0.000000992 29 6 -0.000000228 0.000001926 -0.000000399 30 6 -0.000000053 0.000001026 -0.000000519 31 6 -0.000000244 0.000001756 -0.000000226 32 1 0.000000249 -0.000001355 -0.000002142 33 1 0.000000114 -0.000001494 0.000001433 34 1 0.000000268 -0.000002477 0.000000850 35 1 -0.000000168 0.000002067 -0.000002433 36 1 -0.000000082 0.000001585 -0.000002924 37 1 0.000000051 0.000000729 -0.000004115 38 1 -0.000000240 0.000001576 0.000001795 39 1 -0.000000363 0.000002966 0.000000640 40 1 0.000000206 -0.000001419 -0.000000861 41 1 -0.000000442 0.000003608 0.000000502 42 1 0.000000261 -0.000003002 0.000003383 43 1 0.000000533 -0.000003835 -0.000001978 44 1 -0.000000339 0.000001207 0.000006063 45 1 0.000000364 -0.000002671 -0.000001559 46 1 -0.000000190 0.000001912 -0.000000634 47 1 0.000000189 -0.000001372 -0.000001035 48 1 -0.000000372 0.000003243 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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= -8.96D-11 DEPred=-4.93D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-9.31781265D-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= 5.24893236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006024 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.096511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712676 2.562058 2 9 0 -3.569351 -1.145742 1.730523 3 9 0 -7.009906 -1.112733 -1.440205 4 8 0 -0.873816 0.292725 -1.257312 5 7 0 -2.132586 2.040585 0.733060 6 7 0 1.550760 -1.017036 0.228915 7 7 0 -1.825396 2.744030 -0.379256 8 7 0 -3.487139 3.761001 0.754768 9 7 0 8.663357 0.924456 -1.671518 10 6 0 -1.561684 -0.208890 -0.138287 11 6 0 -0.886398 -1.561290 0.255631 12 6 0 -1.439538 0.801501 1.027135 13 6 0 -3.038332 -0.457148 -0.476496 14 6 0 -0.805033 -2.512110 -0.941764 15 6 0 0.478822 -1.382233 0.865495 16 6 0 -3.969025 -0.908921 0.460798 17 6 0 -3.519356 -0.240480 -1.770143 18 6 0 2.652613 -0.967556 1.054371 19 6 0 -5.304025 -1.136700 0.169110 20 6 0 -4.850809 -0.454906 -2.114232 21 6 0 -3.124171 2.658648 1.393107 22 6 0 2.404562 -1.314462 2.360301 23 6 0 -5.722113 -0.900001 -1.132144 24 6 0 3.949594 -0.565397 0.490611 25 6 0 -2.668019 3.763312 -0.322809 26 6 0 5.112974 -0.515732 1.274688 27 6 0 4.036610 -0.219842 -0.866628 28 6 0 6.325373 -0.133842 0.724840 29 6 0 5.244050 0.163645 -1.428431 30 6 0 6.398434 0.209015 -0.633961 31 6 0 7.646727 0.603322 -1.205804 32 1 0 -1.526316 -2.011766 1.020286 33 1 0 -0.381765 1.026967 1.184800 34 1 0 -1.860940 0.400196 1.948582 35 1 0 -0.152369 -2.098462 -1.711928 36 1 0 -1.796658 -2.676603 -1.370958 37 1 0 -0.403184 -3.478111 -0.625140 38 1 0 -1.073611 1.247806 -1.313380 39 1 0 -2.815773 0.099220 -2.521698 40 1 0 -5.988852 -1.486002 0.932556 41 1 0 -5.210539 -0.283199 -3.122452 42 1 0 -3.537420 2.281041 2.318046 43 1 0 3.087669 -1.359684 3.196367 44 1 0 -2.682528 4.530225 -1.085221 45 1 0 5.078425 -0.778056 2.326787 46 1 0 3.139458 -0.256458 -1.473986 47 1 0 7.217687 -0.099574 1.340655 48 1 0 5.299260 0.428732 -2.478960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.609996 4.273436 6.297647 0.000000 5 N 5.074669 3.634818 6.201189 2.932762 0.000000 6 N 2.562362 5.337315 8.722392 3.130961 4.813548 7 N 5.929236 4.756350 6.548235 2.772252 1.351461 8 N 7.155181 5.003497 6.401647 4.786112 2.189776 9 N 9.352502 12.864631 15.806797 9.567044 11.116659 10 C 3.860797 2.898425 5.674068 1.406057 2.478973 11 C 2.833096 3.089696 6.369805 2.393016 3.841149 12 C 3.671421 2.970288 6.386005 2.407819 1.449870 13 C 5.017447 2.372146 4.139073 2.420148 2.919258 14 C 3.916606 4.080384 6.380215 2.823367 5.029360 15 C 1.749877 4.146312 7.840277 3.023479 4.307281 16 C 5.229544 1.352045 3.591979 3.738472 3.485142 17 C 6.259286 3.616166 3.612980 2.747032 3.659564 18 C 2.537943 6.261131 9.980393 4.400896 5.661296 19 C 6.536954 2.333921 2.345315 4.868746 4.524511 20 C 7.405379 4.111147 2.355579 4.136391 4.660823 21 C 5.958069 3.845181 6.111458 4.205522 1.341979 22 C 1.711924 6.009386 10.154642 5.139838 5.872816 23 C 7.497998 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642559 11.141736 5.201625 6.621392 25 C 7.071387 5.396979 6.623924 4.017142 2.090296 26 C 4.702047 8.717078 12.437494 6.550288 7.702353 27 C 4.977346 8.090310 11.097377 4.952539 6.762212 28 C 6.077175 9.997045 13.545306 7.479252 8.732999 29 C 6.294782 9.453545 12.320256 6.121619 7.912629 30 C 6.766916 10.333581 13.497431 7.299397 8.831857 31 C 8.191442 11.725256 14.758613 8.526357 10.072729 32 H 2.767062 2.329899 6.077174 3.305130 4.107506 33 H 3.269190 3.896047 7.443200 2.597140 2.072888 34 H 3.415749 2.314334 6.347022 3.356146 2.059650 35 H 4.385593 4.943067 6.933348 2.538688 5.199128 36 H 4.784637 3.886536 5.443201 3.111505 5.176060 37 H 3.822189 4.584071 7.064568 3.852316 5.940668 38 H 5.207287 4.606857 6.389666 0.977364 2.436768 39 H 6.469590 4.494351 4.497689 2.325363 3.850855 40 H 6.938584 2.570314 2.609957 5.841488 5.229475 41 H 8.361061 5.195079 2.599193 4.755796 5.453323 42 H 5.865773 3.476930 6.140058 4.881738 2.131562 43 H 2.446002 6.819852 11.113947 6.185393 6.699311 44 H 8.004469 6.397771 7.120056 4.610582 3.131596 45 H 4.432603 8.676102 12.666096 7.030043 7.904643 46 H 4.910276 7.487844 10.185476 4.056466 6.159699 47 H 6.775010 10.844660 14.532174 8.507394 9.611298 48 H 7.118727 9.942383 12.448723 6.294266 8.255148 6 7 8 9 10 6 N 0.000000 7 N 5.090571 0.000000 8 N 6.963232 2.254248 0.000000 9 N 7.613808 10.723559 12.710917 0.000000 10 C 3.236549 2.974449 4.501662 10.401286 0.000000 11 C 2.497332 4.452031 5.944727 10.054385 1.562104 12 C 3.589724 2.429041 3.609085 10.457836 1.547261 13 C 4.676628 3.424648 4.417038 11.843414 1.535092 14 C 3.025806 5.383731 7.030209 10.099156 2.554001 15 C 1.299097 4.887215 6.495688 8.873773 2.558902 16 C 5.525711 4.317972 4.703914 12.941604 2.577641 17 C 5.505029 3.702887 4.731603 12.238680 2.548810 18 C 1.377645 5.990301 7.755357 6.865801 4.445031 19 C 6.856090 5.240385 5.256572 14.238119 3.867873 20 C 6.840059 4.732489 5.278696 13.591590 3.844895 21 C 6.059784 2.198949 1.324540 12.302242 3.606842 22 C 2.315221 6.470631 7.940416 7.774370 4.816258 23 C 7.400058 5.387969 5.502771 14.510731 4.332961 24 C 2.454968 6.712636 8.607700 5.395741 5.558489 25 C 6.399549 1.323683 1.353564 11.759175 4.127519 26 C 3.746240 7.842356 9.618872 4.833166 6.829473 27 C 2.831110 6.586743 8.665036 4.833638 5.645485 28 C 4.880871 8.714139 10.557277 3.511224 7.934501 29 C 4.216775 7.598435 9.692316 3.511351 6.936950 30 C 5.074219 8.609446 10.595742 2.591960 7.986478 31 C 6.468754 9.746123 11.737876 1.163423 9.305596 32 H 3.329287 4.966463 6.102473 10.940596 2.143339 33 H 2.970912 2.734711 4.159714 9.485952 2.161044 34 H 4.074985 3.303581 3.919787 11.141849 2.194439 35 H 2.799465 5.293842 7.179039 9.319694 2.834255 36 H 4.064353 5.510677 6.987073 11.066611 2.768447 37 H 3.256409 6.387345 7.988721 10.133098 3.502421 38 H 3.794141 1.917408 4.051975 9.748916 1.934172 39 H 5.280010 3.544845 4.959295 11.540115 2.710778 40 H 7.586883 6.078519 5.815602 15.075767 4.730490 41 H 7.581909 5.305510 5.861612 14.001737 4.714329 42 H 6.413373 3.228129 2.153288 12.907978 4.017070 43 H 3.359356 7.332377 8.683947 7.746089 5.836158 44 H 7.100689 2.103225 2.150503 11.919498 4.961067 45 H 4.111277 8.209171 9.820549 5.633536 7.105743 46 H 2.449961 5.903484 8.063443 5.652172 4.887442 47 H 5.847373 9.634393 11.394763 3.494536 8.903740 48 H 4.845006 7.780108 9.937898 3.494976 7.277216 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070337 0.000000 15 C 1.505929 2.911173 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814215 4.491230 17 C 3.575020 3.638150 1.397087 3.635115 4.922968 18 C 3.676289 4.458251 5.915313 4.280832 2.221035 19 C 4.438828 4.407617 2.451930 4.833914 5.829799 20 C 4.749410 4.804530 2.442796 4.687757 6.176057 21 C 4.910128 2.533953 3.634690 6.129174 5.439545 22 C 3.914202 4.586037 6.197379 4.758099 2.438752 23 C 5.074186 5.089012 2.797976 5.178109 6.532588 24 C 4.943059 5.585608 7.055362 5.333655 3.585250 25 C 5.644480 3.479057 4.239462 6.575313 6.147463 26 C 6.174473 6.688183 8.337498 6.627292 4.732190 27 C 5.224457 5.883679 7.089664 5.357392 4.124228 28 C 7.366641 7.826883 9.445990 7.699119 5.980002 29 C 6.587401 7.148917 8.359989 6.632339 5.509921 30 C 7.549446 8.033934 9.461561 7.706440 6.310487 31 C 8.923875 9.358712 10.762294 9.011542 7.720852 32 H 1.094130 2.814613 2.635031 2.149473 2.107333 33 H 2.795905 1.092967 3.466966 4.150482 2.578141 34 H 2.768256 1.089811 2.828833 4.236811 3.134424 35 H 2.167635 4.191546 3.542456 1.090975 2.748545 36 H 2.172163 4.239763 2.695885 1.092971 3.443099 37 H 2.164129 4.703097 4.011523 1.093110 2.718940 38 H 3.223021 2.410623 2.732649 3.787770 3.751620 39 H 3.767405 3.870586 2.131180 3.654902 4.951983 40 H 5.147712 5.092924 3.427759 5.606956 6.468855 41 H 5.634107 5.711050 3.427801 5.397400 7.034233 42 H 5.103428 2.873429 3.944139 6.408322 5.626693 43 H 4.947907 5.465519 7.199472 5.797013 3.498508 44 H 6.490803 4.462114 5.036967 7.289723 6.982592 45 H 6.362566 6.831394 8.593202 6.950212 4.863820 46 H 4.571835 5.323729 6.261019 4.574958 3.717462 47 H 8.306027 8.709637 10.421892 8.682961 6.876285 48 H 7.049861 7.605463 8.620330 6.947944 6.140163 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648447 6.826398 0.000000 19 C 1.385349 2.783695 8.007520 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782926 4.308975 6.829006 4.544733 4.997692 22 C 6.662971 7.301151 1.373800 8.015936 8.567420 23 C 2.368726 2.386241 8.655717 1.387114 1.386282 24 C 7.926123 7.810365 1.470278 9.276811 9.178481 25 C 4.912882 4.341647 7.251679 5.585752 5.076133 26 C 9.126867 9.157722 2.511187 10.493892 10.524516 27 C 8.144144 7.609822 2.482894 9.442502 8.977638 28 C 10.326911 10.156525 3.780587 11.685780 11.535617 29 C 9.465745 8.779371 3.762907 10.747321 10.137016 30 C 10.484869 9.992773 4.273870 11.806923 11.365626 31 C 11.831742 11.212131 5.702388 13.139255 12.575113 32 H 2.737905 3.859554 4.307549 3.970054 4.827139 33 H 4.140081 4.492504 3.633535 5.471903 5.749079 34 H 2.893322 4.121859 4.800261 4.169341 5.116343 35 H 4.550012 3.846048 4.098693 5.568020 4.993843 36 H 3.346521 3.010270 5.347811 4.128526 3.849185 37 H 4.527164 4.637220 4.296689 5.489196 5.580190 38 H 4.022760 2.899189 4.939516 5.077406 4.219930 39 H 3.352852 1.084094 6.620387 3.867731 2.148128 40 H 2.152971 3.867081 8.657860 1.083443 3.411923 41 H 3.843509 2.165794 8.929913 3.401703 1.084157 42 H 3.716384 4.803299 7.103995 4.406787 5.371729 43 H 7.581785 8.340961 2.220628 8.923819 9.593775 44 H 5.799100 4.891731 7.954066 6.368645 5.532797 45 H 9.238798 9.539164 2.745818 10.610347 10.881946 46 H 7.395919 6.665415 2.671193 8.646791 8.018332 47 H 11.250410 11.179491 4.655670 12.619090 12.558308 48 H 9.814917 8.872331 4.630205 11.040494 10.194986 21 22 23 24 25 21 C 0.000000 22 C 6.876624 0.000000 23 C 5.078403 8.855044 0.000000 24 C 7.826054 2.538496 9.812605 0.000000 25 C 2.091106 7.662503 5.632850 7.949351 0.000000 26 C 8.828435 3.025230 11.105836 1.403814 9.022531 27 C 8.041697 3.778206 9.786000 1.403238 7.817500 28 C 9.876157 4.409235 12.213816 2.425990 9.857306 29 C 9.176777 4.960038 11.021608 2.426899 8.762467 30 C 10.039408 5.218965 12.181370 2.803782 9.743224 31 C 11.269025 6.623842 13.453300 4.232318 10.824010 32 H 4.950243 4.211137 4.844965 5.688420 6.038122 33 H 3.197900 3.824619 6.131945 4.666711 3.871360 34 H 2.646679 4.615633 5.107841 6.067978 4.137770 35 H 6.411158 4.871920 5.726649 4.901793 6.528288 36 H 6.153637 5.781694 4.315384 6.398598 6.582582 37 H 7.009772 4.634402 5.932512 5.354949 7.593358 38 H 3.677002 5.670876 5.123913 5.636904 3.138652 39 H 4.687374 7.285898 3.372849 7.435450 4.275805 40 H 5.059311 8.515708 2.162760 9.990773 6.337126 41 H 5.779072 9.440013 2.145572 9.850985 5.538651 42 H 1.081144 6.945256 5.176458 8.215662 3.150730 43 H 7.614834 1.080596 9.826473 2.948715 8.470988 44 H 3.136871 8.480004 6.223234 8.510797 1.081498 45 H 8.942330 2.727342 11.341547 2.165877 9.362253 46 H 7.480047 4.044899 8.891481 2.147419 7.156154 47 H 10.703484 5.067722 13.198252 3.408812 10.743193 48 H 9.535178 5.902241 11.182580 3.410022 8.902019 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428537 32 H 6.810507 6.141464 8.078546 7.521069 8.394645 33 H 5.707902 5.028412 6.822371 6.262914 7.067393 34 H 7.066012 6.564370 8.294484 7.870263 8.655827 35 H 6.256895 4.668114 7.194353 5.858228 7.028477 36 H 7.707906 6.349571 8.765010 7.592225 8.719490 37 H 6.543167 5.512387 7.634138 6.767489 7.736730 38 H 6.934118 5.335536 7.797965 6.411044 7.574441 39 H 8.812249 7.056643 9.703344 8.133888 9.406233 40 H 11.149395 10.264021 12.389981 11.596279 12.600473 41 H 11.223360 9.518536 12.161465 10.600368 11.882892 42 H 9.150947 8.588509 10.278358 9.779246 10.570186 43 H 2.916670 4.325235 4.253688 5.325342 5.300320 44 H 9.581268 8.231509 10.303986 9.056238 10.066795 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387558 3.251302 0.000000 34 H 10.019338 2.606006 1.778809 0.000000 35 H 8.269322 3.059451 4.267548 4.749931 0.000000 36 H 9.998135 2.496626 4.717018 4.526607 1.776005 37 H 9.044132 2.473665 4.855108 4.877537 1.774104 38 H 8.744782 4.034321 2.601600 3.461029 3.493571 39 H 10.556969 4.320256 4.530258 4.581014 3.546725 40 H 13.959472 4.494258 6.149640 4.650776 6.436842 41 H 13.029533 5.807213 6.601970 6.115736 5.556064 42 H 11.845564 4.914968 3.579819 2.546501 6.846846 43 H 6.634569 5.142898 4.666849 5.398414 5.927479 44 H 11.051181 6.969048 4.766479 5.190000 7.122778 45 H 4.580784 6.844822 5.863098 7.048837 6.739131 46 H 4.596370 5.574221 4.595142 6.095009 3.779645 47 H 2.676302 8.956378 7.684078 9.112673 8.223840 48 H 2.676193 8.049176 6.786388 8.418575 6.057665 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990877 4.822596 0.000000 39 H 3.173009 4.713259 2.411309 0.000000 40 H 4.929320 6.131444 6.056198 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300651 42 H 6.420065 7.187044 4.508345 5.357633 4.703160 43 H 6.815526 5.592648 6.667314 8.347173 9.355429 44 H 7.266690 8.339096 3.662642 4.659939 7.155291 45 H 8.033963 6.786178 7.429837 9.305685 11.177195 46 H 5.498451 4.863116 4.476444 6.057143 9.519940 47 H 9.759731 8.564844 8.809368 10.753028 13.285384 48 H 7.824502 7.156671 6.530157 8.121833 11.946804 41 42 43 44 45 41 H 0.000000 42 H 6.242889 0.000000 43 H 10.485540 7.610396 0.000000 44 H 5.806049 4.167960 9.290759 0.000000 45 H 11.653405 9.142808 2.248904 10.002602 0.000000 46 H 8.511204 8.086971 4.799166 7.547118 4.298551 47 H 13.206583 11.058705 4.699851 11.195275 2.451375 48 H 10.553521 10.223953 6.348142 9.081503 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741633 0.0622687 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1788568322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000427 -0.000003154 -0.000002098 2 9 0.000000287 -0.000002293 -0.000000872 3 9 -0.000000192 0.000001452 -0.000000257 4 8 -0.000000195 0.000001514 0.000000607 5 7 0.000000155 -0.000001113 0.000002808 6 7 0.000000072 -0.000000191 -0.000001292 7 7 -0.000000273 0.000000375 0.000003797 8 7 -0.000000027 -0.000000960 0.000005079 9 7 -0.000000264 0.000002418 0.000000010 10 6 -0.000000015 0.000000101 0.000000042 11 6 0.000000141 -0.000000397 -0.000001644 12 6 0.000000088 -0.000001323 0.000001307 13 6 -0.000000058 0.000000429 0.000000042 14 6 -0.000000050 0.000001101 -0.000002847 15 6 0.000000171 -0.000001059 -0.000001659 16 6 0.000000176 -0.000000763 -0.000000327 17 6 -0.000000258 0.000001999 0.000000300 18 6 0.000000249 -0.000001241 -0.000001502 19 6 0.000000076 -0.000000449 -0.000000495 20 6 -0.000000272 0.000002380 0.000000234 21 6 0.000000108 -0.000001834 0.000003833 22 6 0.000000386 -0.000002802 -0.000001898 23 6 -0.000000115 0.000001152 -0.000000216 24 6 0.000000101 -0.000000487 -0.000001118 25 6 -0.000000230 0.000000231 0.000005225 26 6 0.000000119 -0.000001395 -0.000001293 27 6 -0.000000120 0.000001199 -0.000000652 28 6 0.000000100 -0.000000695 -0.000000902 29 6 -0.000000257 0.000001995 -0.000000484 30 6 -0.000000124 0.000001015 -0.000000543 31 6 -0.000000142 0.000001772 -0.000000253 32 1 0.000000206 -0.000001345 -0.000002152 33 1 0.000000128 -0.000001498 0.000001432 34 1 0.000000255 -0.000002522 0.000000900 35 1 -0.000000151 0.000002077 -0.000002456 36 1 -0.000000097 0.000001584 -0.000002930 37 1 0.000000054 0.000000723 -0.000004104 38 1 -0.000000232 0.000001518 0.000001824 39 1 -0.000000376 0.000002948 0.000000632 40 1 0.000000179 -0.000001418 -0.000000849 41 1 -0.000000428 0.000003596 0.000000525 42 1 0.000000211 -0.000003061 0.000003503 43 1 0.000000509 -0.000003843 -0.000001993 44 1 -0.000000344 0.000001165 0.000006104 45 1 0.000000378 -0.000002701 -0.000001573 46 1 -0.000000201 0.000001931 -0.000000652 47 1 0.000000211 -0.000001383 -0.000001042 48 1 -0.000000366 0.000003252 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001644 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 0.000000037 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= 6.73D-11 DEPred=-1.10D-11 R=-6.14D+00 Trust test=-6.14D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.07820655D-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: 0.29482 0.70518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004805 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 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-0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.167385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712699 2.562062 2 9 0 -3.569348 -1.145720 1.730535 3 9 0 -7.009912 -1.112730 -1.440185 4 8 0 -0.873814 0.292700 -1.257323 5 7 0 -2.132567 2.040588 0.733033 6 7 0 1.550755 -1.017041 0.228923 7 7 0 -1.825376 2.744018 -0.379292 8 7 0 -3.487109 3.761015 0.754726 9 7 0 8.663334 0.924516 -1.671505 10 6 0 -1.561682 -0.208899 -0.138291 11 6 0 -0.886402 -1.561299 0.255640 12 6 0 -1.439527 0.801503 1.027120 13 6 0 -3.038332 -0.457154 -0.476493 14 6 0 -0.805041 -2.512130 -0.941747 15 6 0 0.478819 -1.382243 0.865503 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519358 -0.240499 -1.770142 18 6 0 2.652610 -0.967567 1.054378 19 6 0 -5.304026 -1.136687 0.169126 20 6 0 -4.850812 -0.454921 -2.114225 21 6 0 -3.124146 2.658666 1.393077 22 6 0 2.404562 -1.314484 2.360305 23 6 0 -5.722116 -0.900001 -1.132130 24 6 0 3.949588 -0.565399 0.490618 25 6 0 -2.667992 3.763307 -0.322854 26 6 0 5.112984 -0.515809 1.274674 27 6 0 4.036584 -0.219757 -0.866600 28 6 0 6.325380 -0.133903 0.724828 29 6 0 5.244018 0.163747 -1.428401 30 6 0 6.398420 0.209044 -0.633952 31 6 0 7.646707 0.603369 -1.205793 32 1 0 -1.526322 -2.011765 1.020298 33 1 0 -0.381752 1.026964 1.184780 34 1 0 -1.860929 0.400211 1.948572 35 1 0 -0.152373 -2.098492 -1.711914 36 1 0 -1.796666 -2.676622 -1.370941 37 1 0 -0.403197 -3.478130 -0.625114 38 1 0 -1.073604 1.247781 -1.313400 39 1 0 -2.815775 0.099189 -2.521702 40 1 0 -5.988854 -1.485977 0.932578 41 1 0 -5.210544 -0.283225 -3.122446 42 1 0 -3.537394 2.281072 2.318021 43 1 0 3.087670 -1.359707 3.196371 44 1 0 -2.682498 4.530212 -1.085274 45 1 0 5.078453 -0.778208 2.326755 46 1 0 3.139418 -0.256317 -1.473943 47 1 0 7.217707 -0.099694 1.340627 48 1 0 5.299213 0.428904 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753465 4.678892 0.000000 4 O 4.610008 4.273436 6.297647 0.000000 5 N 5.074690 3.634819 6.201192 2.932761 0.000000 6 N 2.562362 5.337308 8.722391 3.130956 4.813531 7 N 5.929256 4.756350 6.548237 2.772251 1.351461 8 N 7.155202 5.003500 6.401653 4.786111 2.189776 9 N 9.352503 12.864613 15.806787 9.567023 11.116605 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671439 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080388 6.380218 2.823365 5.029360 15 C 1.749877 4.146309 7.840275 3.023482 4.307280 16 C 5.229547 1.352045 3.591979 3.738472 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261125 9.980392 4.400898 5.661288 19 C 6.536955 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660826 21 C 5.958090 3.845183 6.111463 4.205521 1.341979 22 C 1.711924 6.009384 10.154642 5.139847 5.872824 23 C 7.497999 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642550 11.141733 5.201620 6.621371 25 C 7.071409 5.396980 6.623929 4.017141 2.090296 26 C 4.702048 8.717081 12.437499 6.550302 7.702374 27 C 4.977345 8.090285 11.097363 4.952503 6.762130 28 C 6.077176 9.997043 13.545308 7.479259 8.733003 29 C 6.294781 9.453519 12.320241 6.121583 7.912544 30 C 6.766916 10.333565 13.497424 7.299382 8.831814 31 C 8.191442 11.725239 14.758605 8.526339 10.072679 32 H 2.767060 2.329899 6.077170 3.305130 4.107508 33 H 3.269213 3.896046 7.443201 2.597141 2.072888 34 H 3.415767 2.314333 6.347022 3.356147 2.059651 35 H 4.385585 4.943070 6.933354 2.538687 5.199126 36 H 4.784630 3.886543 5.443204 3.111500 5.176060 37 H 3.822174 4.584074 7.064569 3.852314 5.940668 38 H 5.207303 4.606857 6.389666 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850857 40 H 6.938583 2.570315 2.609957 5.841488 5.229476 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865793 3.476933 6.140064 4.881738 2.131563 43 H 2.446002 6.819850 11.113946 6.185402 6.699322 44 H 8.004490 6.397772 7.120060 4.610580 3.131596 45 H 4.432606 8.676117 12.666109 7.030075 7.904706 46 H 4.910273 7.487807 10.185454 4.056399 6.159573 47 H 6.775012 10.844665 14.532181 8.507411 9.611327 48 H 7.118726 9.942347 12.448700 6.294211 8.255028 6 7 8 9 10 6 N 0.000000 7 N 5.090556 0.000000 8 N 6.963214 2.254247 0.000000 9 N 7.613806 10.723500 12.710845 0.000000 10 C 3.236542 2.974448 4.501663 10.401266 0.000000 11 C 2.497332 4.452030 5.944728 10.054383 1.562104 12 C 3.589709 2.429041 3.609086 10.457797 1.547261 13 C 4.676624 3.424648 4.417040 11.843397 1.535092 14 C 3.025812 5.383729 7.030210 10.099169 2.554001 15 C 1.299097 4.887214 6.495687 8.873772 2.558902 16 C 5.525706 4.317972 4.703917 12.941588 2.577641 17 C 5.505027 3.702888 4.731607 12.238667 2.548810 18 C 1.377645 5.990295 7.755348 6.865801 4.445029 19 C 6.856087 5.240386 5.256577 14.238105 3.867873 20 C 6.840058 4.732491 5.278701 13.591578 3.844895 21 C 6.059767 2.198949 1.324540 12.302179 3.606843 22 C 2.315221 6.470642 7.940425 7.774371 4.816263 23 C 7.400056 5.387970 5.502777 14.510719 4.332961 24 C 2.454967 6.712615 8.607675 5.395741 5.558482 25 C 6.399532 1.323683 1.353564 11.759105 4.127519 26 C 3.746239 7.842380 9.618896 4.833166 6.829483 27 C 2.831108 6.586654 8.664940 4.833638 5.645452 28 C 4.880870 8.714146 10.557282 3.511224 7.934503 29 C 4.216773 7.598340 9.692212 3.511351 6.936916 30 C 5.074218 8.609400 10.595687 2.591960 7.986462 31 C 6.468753 9.746069 11.737811 1.163423 9.305577 32 H 3.329288 4.966464 6.102475 10.940596 2.143339 33 H 2.970893 2.734712 4.159714 9.485907 2.161044 34 H 4.074970 3.303581 3.919787 11.141812 2.194438 35 H 2.799470 5.293839 7.179039 9.319706 2.834255 36 H 4.064358 5.510674 6.987075 11.066623 2.768447 37 H 3.256420 6.387343 7.988722 10.133125 3.502421 38 H 3.794133 1.917406 4.051974 9.748882 1.934172 39 H 5.280009 3.544846 4.959298 11.540102 2.710778 40 H 7.586879 6.078520 5.815606 15.075753 4.730490 41 H 7.581908 5.305512 5.861618 14.001727 4.714329 42 H 6.413357 3.228129 2.153288 12.907917 4.017072 43 H 3.359356 7.332390 8.683958 7.746091 5.836163 44 H 7.100673 2.103225 2.150503 11.919422 4.961067 45 H 4.111276 8.209241 9.820625 5.633536 7.105769 46 H 2.449960 5.903342 8.063297 5.652172 4.887387 47 H 5.847372 9.634427 11.394798 3.494536 8.903752 48 H 4.845005 7.779971 9.937748 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814219 4.491228 17 C 3.575019 3.638150 1.397087 3.635115 4.922969 18 C 3.676289 4.458243 5.915311 4.280834 2.221035 19 C 4.438827 4.407617 2.451930 4.833917 5.829798 20 C 4.749409 4.804531 2.442796 4.687758 6.176056 21 C 4.910129 2.533953 3.634692 6.129175 5.439544 22 C 3.914202 4.586044 6.197382 4.758094 2.438752 23 C 5.074185 5.089012 2.797976 5.178111 6.532587 24 C 4.943059 5.585590 7.055357 5.333660 3.585249 25 C 5.644480 3.479057 4.239463 6.575312 6.147463 26 C 6.174473 6.688198 8.337505 6.627281 4.732190 27 C 5.224456 5.883616 7.089639 5.357420 4.124226 28 C 7.366640 7.826886 9.445992 7.699113 5.980001 29 C 6.587399 7.148853 8.359963 6.632365 5.509919 30 C 7.549444 8.033901 9.461548 7.706450 6.310486 31 C 8.923873 9.358676 10.762279 9.011554 7.720851 32 H 1.094130 2.814615 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578139 34 H 2.768256 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191544 3.542459 1.090975 2.748544 36 H 2.172163 4.239764 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654901 4.951984 40 H 5.147712 5.092924 3.427759 5.606960 6.468852 41 H 5.634106 5.711051 3.427801 5.397400 7.034233 42 H 5.103430 2.873430 3.944142 6.408326 5.626692 43 H 4.947907 5.465527 7.199475 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982591 45 H 6.362566 6.831442 8.593223 6.950187 4.863821 46 H 4.571833 5.323630 6.260977 4.575006 3.717459 47 H 8.306026 8.709658 10.421902 8.682947 6.876285 48 H 7.049859 7.605374 8.620292 6.947983 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782929 4.308979 6.828996 4.544738 4.997696 22 C 6.662971 7.301155 1.373800 8.015935 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810362 1.470278 9.276805 9.178478 25 C 4.912884 4.341650 7.251672 5.585755 5.076137 26 C 9.126872 9.157731 2.511187 10.493895 10.524523 27 C 8.144121 7.609801 2.482893 9.442483 8.977621 28 C 10.326911 10.156530 3.780588 11.685781 11.535621 29 C 9.465720 8.779349 3.762906 10.747301 10.136997 30 C 10.484856 9.992764 4.273870 11.806912 11.365618 31 C 11.831727 11.212119 5.702388 13.139243 12.575103 32 H 2.737903 3.859550 4.307549 3.970051 4.827135 33 H 4.140081 4.492504 3.633526 5.471903 5.749080 34 H 2.893321 4.121859 4.800253 4.169341 5.116343 35 H 4.550016 3.846052 4.098694 5.568026 4.993847 36 H 3.346527 3.010269 5.347812 4.128532 3.849186 37 H 4.527167 4.637219 4.296693 5.489199 5.580190 38 H 4.022760 2.899190 4.939515 5.077406 4.219931 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083443 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716388 4.803303 7.103985 4.406792 5.371734 43 H 7.581784 8.340965 2.220628 8.923817 9.593777 44 H 5.799101 4.891733 7.954059 6.368648 5.532800 45 H 9.238814 9.539185 2.745819 10.610361 10.881964 46 H 7.395883 6.665379 2.671192 8.646761 8.018303 47 H 11.250417 11.179502 4.655670 12.619096 12.558318 48 H 9.814883 8.872296 4.630204 11.040465 10.194957 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078408 8.855044 0.000000 24 C 7.826030 2.538496 9.812601 0.000000 25 C 2.091106 7.662513 5.632854 7.949328 0.000000 26 C 8.828455 3.025232 11.105842 1.403814 9.022556 27 C 8.041611 3.778206 9.785983 1.403238 7.817403 28 C 9.876160 4.409237 12.213819 2.425990 9.857313 29 C 9.176684 4.960038 11.021590 2.426899 8.762362 30 C 10.039360 5.218966 12.181361 2.803782 9.743171 31 C 11.268968 6.623843 13.453289 4.232318 10.823946 32 H 4.950246 4.211137 4.844962 5.688421 6.038123 33 H 3.197900 3.824628 6.131946 4.666689 3.871360 34 H 2.646680 4.615638 5.107841 6.067960 4.137770 35 H 6.411159 4.871915 5.726654 4.901797 6.528286 36 H 6.153640 5.781690 4.315387 6.398602 6.582581 37 H 7.009773 4.634394 5.932513 5.354960 7.593357 38 H 3.677001 5.670887 5.123914 5.636894 3.138650 39 H 4.687377 7.285903 3.372849 7.435449 4.275808 40 H 5.059316 8.515706 2.162760 9.990767 6.337129 41 H 5.779076 9.440016 2.145572 9.850984 5.538656 42 H 1.081144 6.945262 5.176464 8.215638 3.150730 43 H 7.614844 1.080596 9.826474 2.948716 8.471001 44 H 3.136871 8.480016 6.223237 8.510773 1.081498 45 H 8.942399 2.727345 11.341562 2.165877 9.362329 46 H 7.479917 4.044897 8.891454 2.147419 7.156004 47 H 10.703515 5.067724 13.198259 3.408812 10.743230 48 H 9.535047 5.902241 11.182554 3.410022 8.901865 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078545 7.521070 8.394645 33 H 5.707920 5.028336 6.822374 6.262839 7.067355 34 H 7.066024 6.564313 8.294485 7.870206 8.655796 35 H 6.256884 4.668144 7.194346 5.858255 7.028486 36 H 7.707897 6.349594 8.765004 7.592249 8.719499 37 H 6.543149 5.512437 7.634130 6.767539 7.736751 38 H 6.934137 5.335477 7.797973 6.410984 7.574415 39 H 8.812260 7.056622 9.703350 8.133864 9.406224 40 H 11.149397 10.264002 12.389980 11.596259 12.600462 41 H 11.223369 9.518521 12.161470 10.600351 11.882886 42 H 9.150965 8.588428 10.278360 9.779159 10.570139 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581296 8.231408 10.303995 9.056126 10.066740 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387516 3.251303 0.000000 34 H 10.019303 2.606009 1.778809 0.000000 35 H 8.269333 3.059451 4.267544 4.749930 0.000000 36 H 9.998146 2.496626 4.717016 4.526609 1.776005 37 H 9.044157 2.473665 4.855106 4.877537 1.774104 38 H 8.744751 4.034321 2.601601 3.461029 3.493569 39 H 10.556957 4.320252 4.530259 4.581014 3.546727 40 H 13.959460 4.494256 6.149640 4.650775 6.436848 41 H 13.029525 5.807208 6.601972 6.115736 5.556068 42 H 11.845509 4.914972 3.579819 2.546501 6.846848 43 H 6.634571 5.142898 4.666860 5.398421 5.927474 44 H 11.051113 6.969049 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863156 7.048881 6.739106 46 H 4.596371 5.574223 4.595025 6.094924 3.779700 47 H 2.676302 8.956376 7.684102 9.112691 8.223825 48 H 2.676193 8.049179 6.786287 8.418497 6.057707 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713257 2.411310 0.000000 40 H 4.929327 6.131447 6.056198 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300650 42 H 6.420070 7.187047 4.508345 5.357636 4.703165 43 H 6.815522 5.592640 6.667326 8.347179 9.355425 44 H 7.266688 8.339095 3.662640 4.659941 7.155294 45 H 8.033941 6.786133 7.429884 9.305708 11.177207 46 H 5.498492 4.863200 4.476342 6.057104 9.519913 47 H 9.759718 8.564821 8.809392 10.753042 13.285388 48 H 7.824538 7.156742 6.530067 8.121796 11.946777 41 42 43 44 45 41 H 0.000000 42 H 6.242894 0.000000 43 H 10.485543 7.610404 0.000000 44 H 5.806053 4.167960 9.290773 0.000000 45 H 11.653423 9.142872 2.248909 10.002682 0.000000 46 H 8.511178 8.086850 4.799164 7.546961 4.298550 47 H 13.206594 11.058732 4.699854 11.195316 2.451375 48 H 10.553494 10.223832 6.348142 9.081337 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795134100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3499. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000441 -0.000003171 -0.000002079 2 9 0.000000294 -0.000002305 -0.000000765 3 9 -0.000000163 0.000001461 -0.000000254 4 8 -0.000000204 0.000001481 0.000000609 5 7 -0.000000090 -0.000000979 0.000002984 6 7 0.000000052 -0.000000235 -0.000001330 7 7 -0.000000143 0.000000375 0.000003694 8 7 -0.000000082 -0.000001166 0.000005357 9 7 -0.000000261 0.000002402 0.000000011 10 6 -0.000000024 0.000000107 0.000000058 11 6 0.000000125 -0.000000417 -0.000001672 12 6 0.000000132 -0.000001389 0.000001309 13 6 -0.000000050 0.000000425 0.000000032 14 6 -0.000000037 0.000001115 -0.000002864 15 6 0.000000174 -0.000001035 -0.000001689 16 6 0.000000112 -0.000000739 -0.000000496 17 6 -0.000000244 0.000002007 0.000000328 18 6 0.000000214 -0.000001215 -0.000001506 19 6 0.000000068 -0.000000453 -0.000000511 20 6 -0.000000261 0.000002385 0.000000237 21 6 0.000000097 -0.000001837 0.000003844 22 6 0.000000373 -0.000002823 -0.000001825 23 6 -0.000000142 0.000001124 -0.000000153 24 6 0.000000096 -0.000000459 -0.000001154 25 6 -0.000000137 0.000000258 0.000005069 26 6 0.000000188 -0.000001377 -0.000001236 27 6 -0.000000105 0.000001189 -0.000000709 28 6 0.000000114 -0.000000642 -0.000000941 29 6 -0.000000205 0.000001945 -0.000000454 30 6 -0.000000110 0.000001028 -0.000000572 31 6 -0.000000232 0.000001756 -0.000000221 32 1 0.000000231 -0.000001343 -0.000002146 33 1 0.000000130 -0.000001495 0.000001437 34 1 0.000000266 -0.000002493 0.000000874 35 1 -0.000000165 0.000002064 -0.000002442 36 1 -0.000000077 0.000001587 -0.000002919 37 1 0.000000052 0.000000724 -0.000004107 38 1 -0.000000234 0.000001542 0.000001806 39 1 -0.000000375 0.000002960 0.000000637 40 1 0.000000193 -0.000001418 -0.000000856 41 1 -0.000000438 0.000003601 0.000000511 42 1 0.000000258 -0.000003016 0.000003395 43 1 0.000000518 -0.000003839 -0.000001988 44 1 -0.000000347 0.000001211 0.000006064 45 1 0.000000367 -0.000002671 -0.000001574 46 1 -0.000000194 0.000001905 -0.000000658 47 1 0.000000196 -0.000001364 -0.000001031 48 1 -0.000000371 0.000003227 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001643 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 0.000000023 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= -4.05D-11 DEPred=-3.17D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.12736077D-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: 0.60453 0.39547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001626 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 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1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 0.00000 -0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 -0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 -0.00000 -0.00000 0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12296 0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 0.00000 2.07405 A74 2.09819 -0.00000 -0.00000 0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.09961 0.00000 -0.00000 0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 0.00000 -0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09620 0.00000 -0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 -0.00000 0.00000 3.12096 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00000 0.00000 3.14078 D5 -2.80518 0.00000 -0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 -0.00000 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0.00000 0.00596 D25 -3.14025 0.00000 -0.00000 0.00000 0.00000 -3.14025 D26 0.00680 -0.00000 0.00000 -0.00000 -0.00000 0.00680 D27 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D30 -0.92507 -0.00000 -0.00000 0.00000 0.00000 -0.92507 D31 1.24619 0.00000 -0.00000 0.00000 0.00000 1.24620 D32 -2.98929 -0.00000 -0.00000 0.00000 0.00000 -2.98929 D33 -2.99515 0.00000 -0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 -0.00000 0.00000 0.00000 -0.82389 D35 1.22381 -0.00000 -0.00000 0.00000 0.00000 1.22381 D36 1.17114 0.00000 -0.00000 0.00000 0.00000 1.17114 D37 -2.94078 0.00000 -0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 -0.00000 -0.00000 0.00000 0.00000 -0.89308 D39 1.15736 0.00000 0.00000 -0.00000 0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 0.00000 -3.07514 D43 1.12341 -0.00000 0.00000 -0.00000 0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 -0.00000 0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 -0.00000 0.00000 -3.05317 D47 1.12997 0.00000 0.00000 -0.00000 0.00000 1.12997 D48 -3.09966 0.00000 -0.00000 0.00000 0.00000 -3.09966 D49 0.04684 0.00000 -0.00000 0.00000 0.00000 0.04684 D50 1.12328 -0.00000 -0.00000 0.00000 0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 -0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 -0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 -0.00000 0.00000 0.00000 -1.07263 D58 3.10725 0.00000 -0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 -0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 0.00000 0.00000 -3.11784 D61 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0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D85 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D86 3.13829 0.00000 -0.00000 -0.00000 -0.00000 3.13829 D87 -3.14030 -0.00000 0.00000 -0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12378 -0.00000 -0.00002 -0.00000 -0.00003 -3.12381 D90 0.01809 -0.00000 -0.00002 -0.00000 -0.00003 0.01806 D91 0.01641 -0.00000 -0.00003 -0.00000 -0.00003 0.01638 D92 -3.12490 -0.00000 -0.00003 -0.00000 -0.00003 -3.12493 D93 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 0.00000 -0.00000 0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D105 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14021 D112 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 0.00000 0.00000 -0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.993707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712711 2.562054 2 9 0 -3.569345 -1.145721 1.730535 3 9 0 -7.009916 -1.112722 -1.440177 4 8 0 -0.873816 0.292700 -1.257327 5 7 0 -2.132563 2.040586 0.733035 6 7 0 1.550755 -1.017042 0.228919 7 7 0 -1.825376 2.744017 -0.379290 8 7 0 -3.487101 3.761015 0.754737 9 7 0 8.663335 0.924522 -1.671497 10 6 0 -1.561682 -0.208901 -0.138294 11 6 0 -0.886402 -1.561302 0.255633 12 6 0 -1.439524 0.801499 1.027119 13 6 0 -3.038333 -0.457153 -0.476494 14 6 0 -0.805042 -2.512130 -0.941757 15 6 0 0.478818 -1.382248 0.865497 16 6 0 -3.969024 -0.908910 0.460809 17 6 0 -3.519361 -0.240496 -1.770141 18 6 0 2.652608 -0.967571 1.054374 19 6 0 -5.304027 -1.136684 0.169130 20 6 0 -4.850817 -0.454916 -2.114221 21 6 0 -3.124137 2.658665 1.393084 22 6 0 2.404561 -1.314493 2.360300 23 6 0 -5.722120 -0.899995 -1.132125 24 6 0 3.949587 -0.565400 0.490617 25 6 0 -2.667989 3.763307 -0.322847 26 6 0 5.112976 -0.515779 1.274682 27 6 0 4.036591 -0.219785 -0.866607 28 6 0 6.325372 -0.133872 0.724838 29 6 0 5.244026 0.163720 -1.428407 30 6 0 6.398420 0.209046 -0.633948 31 6 0 7.646708 0.603373 -1.205787 32 1 0 -1.526323 -2.011770 1.020290 33 1 0 -0.381748 1.026959 1.184776 34 1 0 -1.860924 0.400206 1.948570 35 1 0 -0.152374 -2.098491 -1.711922 36 1 0 -1.796668 -2.676618 -1.370951 37 1 0 -0.403200 -3.478131 -0.625126 38 1 0 -1.073606 1.247782 -1.313402 39 1 0 -2.815780 0.099192 -2.521702 40 1 0 -5.988853 -1.485973 0.932583 41 1 0 -5.210551 -0.283218 -3.122441 42 1 0 -3.537382 2.281072 2.318030 43 1 0 3.087669 -1.359721 3.196365 44 1 0 -2.682498 4.530213 -1.085266 45 1 0 5.078438 -0.778154 2.326769 46 1 0 3.139430 -0.256367 -1.473958 47 1 0 7.217693 -0.099639 1.340645 48 1 0 5.299226 0.428855 -2.478925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610010 4.273436 6.297647 0.000000 5 N 5.074690 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130958 4.813528 7 N 5.929259 4.756348 6.548234 2.772250 1.351461 8 N 7.155202 5.003500 6.401656 4.786112 2.189776 9 N 9.352503 12.864610 15.806792 9.567027 11.116600 10 C 3.860807 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671440 2.970287 6.386005 2.407819 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146307 7.840275 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661284 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139849 5.872822 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141734 5.201622 6.621366 25 C 7.071410 5.396979 6.623928 4.017142 2.090296 26 C 4.702048 8.717071 12.437496 6.550297 7.702352 27 C 4.977345 8.090288 11.097370 4.952514 6.762144 28 C 6.077176 9.997034 13.545307 7.479255 8.732984 29 C 6.294782 9.453521 12.320249 6.121593 7.912555 30 C 6.766916 10.333563 13.497427 7.299385 8.831809 31 C 8.191442 11.725236 14.758609 8.526342 10.072674 32 H 2.767060 2.329899 6.077168 3.305130 4.107509 33 H 3.269215 3.896045 7.443200 2.597141 2.072888 34 H 3.415765 2.314332 6.347022 3.356147 2.059651 35 H 4.385585 4.943073 6.933358 2.538686 5.199126 36 H 4.784629 3.886547 5.443208 3.111498 5.176060 37 H 3.822173 4.584076 7.064571 3.852314 5.940668 38 H 5.207306 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865790 3.476936 6.140069 4.881740 2.131563 43 H 2.446002 6.819845 11.113944 6.185405 6.699321 44 H 8.004493 6.397770 7.120058 4.610580 3.131596 45 H 4.432605 8.676103 12.666101 7.030065 7.904671 46 H 4.910274 7.487816 10.185466 4.056421 6.159604 47 H 6.775011 10.844653 14.532177 8.507404 9.611298 48 H 7.118726 9.942354 12.448712 6.294227 8.255051 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963211 2.254247 0.000000 9 N 7.613807 10.723499 12.710838 0.000000 10 C 3.236541 2.974447 4.501664 10.401266 0.000000 11 C 2.497332 4.452030 5.944729 10.054384 1.562104 12 C 3.589705 2.429041 3.609086 10.457792 1.547261 13 C 4.676624 3.424646 4.417043 11.843399 1.535092 14 C 3.025814 5.383728 7.030212 10.099172 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317970 4.703918 12.941588 2.577641 17 C 5.505029 3.702887 4.731611 12.238672 2.548810 18 C 1.377645 5.990294 7.755342 6.865801 4.445029 19 C 6.856086 5.240383 5.256578 14.238107 3.867873 20 C 6.840059 4.732489 5.278705 13.591585 3.844895 21 C 6.059763 2.198949 1.324540 12.302171 3.606844 22 C 2.315221 6.470643 7.940421 7.774370 4.816263 23 C 7.400057 5.387968 5.502779 14.510724 4.332961 24 C 2.454968 6.712614 8.607669 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759102 4.127519 26 C 3.746239 7.842361 9.618868 4.833166 6.829475 27 C 2.831109 6.586672 8.664956 4.833638 5.645460 28 C 4.880870 8.714129 10.557256 3.511224 7.934497 29 C 4.216774 7.598357 9.692225 3.511351 6.936923 30 C 5.074218 8.609399 10.595680 2.591960 7.986462 31 C 6.468754 9.746067 11.737805 1.163423 9.305578 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970887 2.734713 4.159713 9.485901 2.161044 34 H 4.074965 3.303581 3.919787 11.141805 2.194439 35 H 2.799472 5.293838 7.179040 9.319709 2.834255 36 H 4.064359 5.510672 6.987077 11.066626 2.768446 37 H 3.256423 6.387342 7.988724 10.133129 3.502421 38 H 3.794134 1.917406 4.051975 9.748885 1.934172 39 H 5.280011 3.544846 4.959302 11.540109 2.710778 40 H 7.586878 6.078517 5.815607 15.075754 4.730490 41 H 7.581910 5.305510 5.861622 14.001735 4.714329 42 H 6.413351 3.228129 2.153288 12.907907 4.017074 43 H 3.359356 7.332393 8.683956 7.746090 5.836163 44 H 7.100672 2.103225 2.150503 11.919421 4.961067 45 H 4.111276 8.209208 9.820580 5.633536 7.105757 46 H 2.449960 5.903381 8.063334 5.652172 4.887403 47 H 5.847372 9.634400 11.394760 3.494536 8.903743 48 H 4.845005 7.780000 9.937777 3.494976 7.277180 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586042 6.197381 4.758095 2.438752 23 C 5.074185 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585585 7.055357 5.333663 3.585249 25 C 5.644480 3.479057 4.239463 6.575312 6.147463 26 C 6.174473 6.688181 8.337500 6.627289 4.732190 27 C 5.224457 5.883625 7.089646 5.357416 4.124227 28 C 7.366641 7.826870 9.445988 7.699121 5.980002 29 C 6.587400 7.148860 8.359970 6.632362 5.509920 30 C 7.549445 8.033897 9.461550 7.706453 6.310486 31 C 8.923875 9.358671 10.762281 9.011557 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831414 8.593213 6.950200 4.863820 46 H 4.571834 5.323653 6.260991 4.574994 3.717460 47 H 8.306027 8.709636 10.421895 8.682958 6.876285 48 H 7.049860 7.605390 8.620304 6.947976 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828990 4.544740 4.997700 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276804 9.178481 25 C 4.912883 4.341651 7.251669 5.585754 5.076137 26 C 9.126865 9.157728 2.511187 10.493890 10.524521 27 C 8.144126 7.609810 2.482893 9.442489 8.977630 28 C 10.326906 10.156528 3.780587 11.685776 11.535620 29 C 9.465726 8.779358 3.762906 10.747307 10.137007 30 C 10.484856 9.992768 4.273870 11.806913 11.365623 31 C 11.831727 11.212124 5.702388 13.139244 12.575109 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633521 5.471903 5.749080 34 H 2.893321 4.121860 4.800247 4.169340 5.116344 35 H 4.550019 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939517 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716392 4.803308 7.103977 4.406797 5.371740 43 H 7.581781 8.340965 2.220628 8.923814 9.593777 44 H 5.799100 4.891734 7.954058 6.368646 5.532800 45 H 9.238803 9.539177 2.745818 10.610350 10.881957 46 H 7.395895 6.665394 2.671192 8.646772 8.018317 47 H 11.250408 11.179498 4.655670 12.619089 12.558315 48 H 9.814892 8.872311 4.630204 11.040475 10.194971 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078411 8.855042 0.000000 24 C 7.826022 2.538496 9.812602 0.000000 25 C 2.091106 7.662513 5.632853 7.949324 0.000000 26 C 8.828429 3.025231 11.105838 1.403814 9.022533 27 C 8.041624 3.778206 9.785990 1.403238 7.817422 28 C 9.876135 4.409236 12.213816 2.425990 9.857292 29 C 9.176695 4.960038 11.021598 2.426899 8.762379 30 C 10.039352 5.218966 12.181364 2.803782 9.743168 31 C 11.268960 6.623843 13.453293 4.232318 10.823943 32 H 4.950248 4.211136 4.844960 5.688421 6.038123 33 H 3.197899 3.824627 6.131946 4.666683 3.871360 34 H 2.646680 4.615633 5.107841 6.067954 4.137770 35 H 6.411160 4.871916 5.726659 4.901799 6.528286 36 H 6.153643 5.781691 4.315391 6.398604 6.582581 37 H 7.009775 4.634395 5.932515 5.354964 7.593357 38 H 3.677002 5.670889 5.123913 5.636895 3.138651 39 H 4.687381 7.285905 3.372849 7.435452 4.275810 40 H 5.059317 8.515702 2.162760 9.990765 6.337128 41 H 5.779080 9.440016 2.145572 9.850987 5.538656 42 H 1.081144 6.945254 5.176469 8.215628 3.150730 43 H 7.614840 1.080596 9.826471 2.948716 8.471002 44 H 3.136871 8.480016 6.223236 8.510771 1.081498 45 H 8.942356 2.727344 11.341554 2.165877 9.362290 46 H 7.479948 4.044897 8.891466 2.147419 7.156044 47 H 10.703479 5.067723 13.198254 3.408812 10.743197 48 H 9.535071 5.902241 11.182566 3.410022 8.901897 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141465 8.078546 7.521070 8.394646 33 H 5.707899 5.028346 6.822355 6.262846 7.067348 34 H 7.066005 6.564320 8.294468 7.870211 8.655790 35 H 6.256892 4.668138 7.194354 5.858252 7.028489 36 H 7.707904 6.349590 8.765012 7.592246 8.719501 37 H 6.543164 5.512429 7.634144 6.767533 7.736756 38 H 6.934128 5.335493 7.797966 6.410998 7.574417 39 H 8.812258 7.056633 9.703350 8.133876 9.406230 40 H 11.149391 10.264007 12.389975 11.596264 12.600462 41 H 11.223368 9.518531 12.161471 10.600363 11.882892 42 H 9.150937 8.588438 10.278333 9.779167 10.570129 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581273 8.231430 10.303974 9.056146 10.066739 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387510 3.251305 0.000000 34 H 10.019297 2.606010 1.778809 0.000000 35 H 8.269336 3.059450 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044162 2.473664 4.855105 4.877537 1.774104 38 H 8.744754 4.034321 2.601601 3.461029 3.493569 39 H 10.556964 4.320251 4.530259 4.581015 3.546728 40 H 13.959460 4.494255 6.149639 4.650775 6.436852 41 H 13.029532 5.807206 6.601972 6.115736 5.556071 42 H 11.845498 4.914975 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666860 5.398417 5.927474 44 H 11.051112 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863123 7.048852 6.739118 46 H 4.596370 5.574223 4.595050 6.094943 3.779686 47 H 2.676302 8.956377 7.684076 9.112668 8.223835 48 H 2.676193 8.049179 6.786303 8.418509 6.057699 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131449 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187049 4.508346 5.357641 4.703169 43 H 6.815522 5.592640 6.667330 8.347181 9.355421 44 H 7.266686 8.339095 3.662640 4.659942 7.155292 45 H 8.033952 6.786156 7.429866 9.305702 11.177196 46 H 5.498481 4.863178 4.476373 6.057122 9.519923 47 H 9.759728 8.564840 8.809379 10.753039 13.285380 48 H 7.824531 7.156729 6.530090 8.121812 11.946786 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610397 0.000000 44 H 5.806053 4.167960 9.290776 0.000000 45 H 11.653418 9.142828 2.248907 10.002643 0.000000 46 H 8.511193 8.086878 4.799165 7.547004 4.298550 47 H 13.206593 11.058694 4.699852 11.195283 2.451375 48 H 10.553510 10.223851 6.348142 9.081373 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795078724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3265 568. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2493 987. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000471 -0.000003153 -0.000002086 2 9 0.000000278 -0.000002299 -0.000000793 3 9 -0.000000161 0.000001461 -0.000000252 4 8 -0.000000209 0.000001488 0.000000609 5 7 0.000000046 -0.000001033 0.000002850 6 7 0.000000051 -0.000000242 -0.000001387 7 7 -0.000000223 0.000000376 0.000003815 8 7 -0.000000098 -0.000001046 0.000005220 9 7 -0.000000210 0.000002421 -0.000000015 10 6 -0.000000017 0.000000135 0.000000058 11 6 0.000000140 -0.000000419 -0.000001658 12 6 0.000000115 -0.000001337 0.000001320 13 6 -0.000000043 0.000000417 0.000000028 14 6 -0.000000036 0.000001110 -0.000002856 15 6 0.000000139 -0.000001057 -0.000001665 16 6 0.000000121 -0.000000749 -0.000000440 17 6 -0.000000262 0.000002011 0.000000299 18 6 0.000000211 -0.000001230 -0.000001433 19 6 0.000000060 -0.000000453 -0.000000519 20 6 -0.000000262 0.000002385 0.000000243 21 6 0.000000114 -0.000001890 0.000003873 22 6 0.000000362 -0.000002823 -0.000001828 23 6 -0.000000134 0.000001121 -0.000000164 24 6 0.000000073 -0.000000464 -0.000001153 25 6 -0.000000135 0.000000232 0.000005107 26 6 0.000000275 -0.000001383 -0.000001227 27 6 -0.000000102 0.000001224 -0.000000752 28 6 0.000000144 -0.000000624 -0.000001080 29 6 -0.000000085 0.000001983 -0.000000393 30 6 -0.000000021 0.000001042 -0.000000575 31 6 -0.000000488 0.000001671 -0.000000102 32 1 0.000000233 -0.000001338 -0.000002148 33 1 0.000000124 -0.000001503 0.000001440 34 1 0.000000264 -0.000002493 0.000000873 35 1 -0.000000158 0.000002068 -0.000002452 36 1 -0.000000081 0.000001586 -0.000002919 37 1 0.000000053 0.000000724 -0.000004106 38 1 -0.000000232 0.000001533 0.000001802 39 1 -0.000000373 0.000002963 0.000000642 40 1 0.000000191 -0.000001419 -0.000000853 41 1 -0.000000436 0.000003599 0.000000513 42 1 0.000000228 -0.000003038 0.000003448 43 1 0.000000510 -0.000003832 -0.000002000 44 1 -0.000000349 0.000001203 0.000006077 45 1 0.000000358 -0.000002704 -0.000001574 46 1 -0.000000212 0.000001933 -0.000000659 47 1 0.000000166 -0.000001402 -0.000001042 48 1 -0.000000400 0.000003248 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 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 0.000000029 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= -1.55D-11 DEPred=-7.99D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.47214682D-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: 0.44907 0.55093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86949 A3 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 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3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-5.825837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712712 2.562057 2 9 0 -3.569346 -1.145717 1.730537 3 9 0 -7.009916 -1.112723 -1.440176 4 8 0 -0.873816 0.292696 -1.257328 5 7 0 -2.132561 2.040586 0.733031 6 7 0 1.550754 -1.017043 0.228921 7 7 0 -1.825373 2.744016 -0.379295 8 7 0 -3.487097 3.761017 0.754730 9 7 0 8.663332 0.924530 -1.671496 10 6 0 -1.561682 -0.208902 -0.138294 11 6 0 -0.886403 -1.561303 0.255635 12 6 0 -1.439522 0.801500 1.027117 13 6 0 -3.038333 -0.457154 -0.476493 14 6 0 -0.805043 -2.512133 -0.941753 15 6 0 0.478818 -1.382249 0.865499 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519361 -0.240499 -1.770141 18 6 0 2.652608 -0.967572 1.054376 19 6 0 -5.304027 -1.136682 0.169132 20 6 0 -4.850817 -0.454920 -2.114221 21 6 0 -3.124135 2.658668 1.393079 22 6 0 2.404561 -1.314494 2.360302 23 6 0 -5.722120 -0.899996 -1.132124 24 6 0 3.949587 -0.565400 0.490618 25 6 0 -2.667986 3.763307 -0.322854 26 6 0 5.112979 -0.515796 1.274679 27 6 0 4.036585 -0.219767 -0.866602 28 6 0 6.325374 -0.133887 0.724834 29 6 0 5.244020 0.163739 -1.428402 30 6 0 6.398418 0.209050 -0.633947 31 6 0 7.646705 0.603379 -1.205786 32 1 0 -1.526324 -2.011769 1.020293 33 1 0 -0.381747 1.026960 1.184774 34 1 0 -1.860923 0.400209 1.948569 35 1 0 -0.152375 -2.098496 -1.711919 36 1 0 -1.796669 -2.676622 -1.370947 37 1 0 -0.403201 -3.478134 -0.625120 38 1 0 -1.073605 1.247778 -1.313405 39 1 0 -2.815779 0.099187 -2.521703 40 1 0 -5.988854 -1.485969 0.932585 41 1 0 -5.210550 -0.283223 -3.122442 42 1 0 -3.537380 2.281076 2.318025 43 1 0 3.087669 -1.359721 3.196367 44 1 0 -2.682493 4.530211 -1.085275 45 1 0 5.078445 -0.778186 2.326762 46 1 0 3.139422 -0.256337 -1.473949 47 1 0 7.217699 -0.099666 1.340637 48 1 0 5.299217 0.428889 -2.478916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074693 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722391 3.130957 4.813526 7 N 5.929261 4.756349 6.548235 2.772250 1.351461 8 N 7.155205 5.003499 6.401656 4.786112 2.189776 9 N 9.352502 12.864608 15.806790 9.567023 11.116593 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386006 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023484 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661283 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958092 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139850 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642546 11.141734 5.201621 6.621364 25 C 7.071413 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717074 12.437498 6.550300 7.702359 27 C 4.977345 8.090285 11.097367 4.952507 6.762130 28 C 6.077176 9.997036 13.545308 7.479257 8.732988 29 C 6.294782 9.453517 12.320245 6.121586 7.912541 30 C 6.766916 10.333561 13.497426 7.299382 8.831804 31 C 8.191442 11.725235 14.758607 8.526339 10.072667 32 H 2.767060 2.329899 6.077168 3.305130 4.107509 33 H 3.269218 3.896046 7.443201 2.597141 2.072888 34 H 3.415767 2.314332 6.347022 3.356147 2.059651 35 H 4.385584 4.943074 6.933359 2.538686 5.199126 36 H 4.784628 3.886548 5.443208 3.111498 5.176060 37 H 3.822171 4.584077 7.064571 3.852314 5.940668 38 H 5.207307 4.606856 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865793 3.476935 6.140069 4.881740 2.131563 43 H 2.446002 6.819846 11.113944 6.185406 6.699323 44 H 8.004495 6.397770 7.120059 4.610580 3.131596 45 H 4.432605 8.676108 12.666105 7.030071 7.904687 46 H 4.910274 7.487810 10.185460 4.056407 6.159580 47 H 6.775011 10.844657 14.532179 8.507407 9.611308 48 H 7.118726 9.942348 12.448707 6.294216 8.255029 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613806 10.723490 12.710828 0.000000 10 C 3.236540 2.974447 4.501664 10.401263 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589703 2.429041 3.609086 10.457787 1.547261 13 C 4.676623 3.424647 4.417043 11.843396 1.535092 14 C 3.025814 5.383728 7.030212 10.099173 2.554001 15 C 1.299097 4.887215 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703918 12.941586 2.577641 17 C 5.505028 3.702887 4.731611 12.238669 2.548810 18 C 1.377645 5.990293 7.755342 6.865801 4.445028 19 C 6.856086 5.240384 5.256578 14.238105 3.867873 20 C 6.840059 4.732490 5.278705 13.591582 3.844895 21 C 6.059761 2.198949 1.324540 12.302163 3.606844 22 C 2.315221 6.470644 7.940423 7.774370 4.816264 23 C 7.400056 5.387968 5.502780 14.510721 4.332961 24 C 2.454967 6.712611 8.607666 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759092 4.127519 26 C 3.746239 7.842368 9.618877 4.833165 6.829478 27 C 2.831108 6.586656 8.664939 4.833638 5.645453 28 C 4.880870 8.714133 10.557262 3.511223 7.934499 29 C 4.216773 7.598340 9.692207 3.511351 6.936917 30 C 5.074218 8.609392 10.595674 2.591960 7.986459 31 C 6.468753 9.746060 11.737796 1.163423 9.305575 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970885 2.734713 4.159713 9.485895 2.161044 34 H 4.074964 3.303581 3.919787 11.141801 2.194438 35 H 2.799472 5.293838 7.179040 9.319710 2.834255 36 H 4.064360 5.510672 6.987077 11.066627 2.768446 37 H 3.256424 6.387343 7.988724 10.133132 3.502421 38 H 3.794132 1.917406 4.051975 9.748879 1.934172 39 H 5.280011 3.544846 4.959303 11.540105 2.710778 40 H 7.586878 6.078517 5.815607 15.075751 4.730490 41 H 7.581910 5.305511 5.861623 14.001732 4.714329 42 H 6.413350 3.228129 2.153288 12.907899 4.017074 43 H 3.359356 7.332394 8.683957 7.746090 5.836164 44 H 7.100670 2.103225 2.150503 11.919410 4.961067 45 H 4.111276 8.209224 9.820600 5.633535 7.105763 46 H 2.449960 5.903353 8.063306 5.652172 4.887392 47 H 5.847372 9.634410 11.394772 3.494535 8.903746 48 H 4.845005 7.779975 9.937750 3.494976 7.277171 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585584 7.055356 5.333663 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688186 8.337502 6.627286 4.732190 27 C 5.224456 5.883614 7.089641 5.357421 4.124227 28 C 7.366641 7.826873 9.445989 7.699118 5.980001 29 C 6.587400 7.148850 8.359965 6.632367 5.509919 30 C 7.549445 8.033893 9.461548 7.706454 6.310486 31 C 8.923874 9.358666 10.762278 9.011558 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634105 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626689 43 H 4.947907 5.465527 7.199474 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831427 8.593218 6.950194 4.863821 46 H 4.571834 5.323634 6.260983 4.575003 3.717460 47 H 8.306026 8.709643 10.421898 8.682954 6.876285 48 H 7.049860 7.605374 8.620296 6.947983 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782931 4.308983 6.828989 4.544740 4.997700 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912884 4.341652 7.251668 5.585755 5.076138 26 C 9.126867 9.157730 2.511187 10.493892 10.524523 27 C 8.144122 7.609805 2.482893 9.442485 8.977626 28 C 10.326907 10.156529 3.780587 11.685777 11.535621 29 C 9.465721 8.779353 3.762906 10.747303 10.137002 30 C 10.484855 9.992765 4.273870 11.806911 11.365621 31 C 11.831725 11.212121 5.702387 13.139242 12.575106 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893321 4.121860 4.800247 4.169340 5.116344 35 H 4.550020 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527169 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716391 4.803308 7.103976 4.406796 5.371740 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799100 4.891734 7.954057 6.368646 5.532801 45 H 9.238808 9.539182 2.745819 10.610355 10.881961 46 H 7.395887 6.665386 2.671192 8.646766 8.018310 47 H 11.250411 11.179500 4.655670 12.619091 12.558317 48 H 9.814886 8.872303 4.630204 11.040469 10.194965 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826020 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632854 7.949321 0.000000 26 C 8.828436 3.025231 11.105840 1.403814 9.022541 27 C 8.041608 3.778206 9.785987 1.403238 7.817405 28 C 9.876140 4.409236 12.213817 2.425990 9.857297 29 C 9.176679 4.960038 11.021594 2.426899 8.762360 30 C 10.039346 5.218966 12.181362 2.803782 9.743161 31 C 11.268953 6.623843 13.453291 4.232318 10.823934 32 H 4.950248 4.211136 4.844960 5.688421 6.038123 33 H 3.197899 3.824628 6.131946 4.666681 3.871360 34 H 2.646680 4.615635 5.107841 6.067952 4.137770 35 H 6.411160 4.871915 5.726659 4.901800 6.528287 36 H 6.153643 5.781690 4.315391 6.398604 6.582581 37 H 7.009775 4.634394 5.932515 5.354965 7.593357 38 H 3.677002 5.670890 5.123913 5.636893 3.138651 39 H 4.687381 7.285905 3.372849 7.435451 4.275810 40 H 5.059317 8.515703 2.162760 9.990765 6.337128 41 H 5.779081 9.440017 2.145572 9.850987 5.538657 42 H 1.081144 6.945256 5.176469 8.215626 3.150730 43 H 7.614841 1.080596 9.826472 2.948716 8.471003 44 H 3.136871 8.480018 6.223237 8.510768 1.081498 45 H 8.942374 2.727344 11.341557 2.165877 9.362308 46 H 7.479923 4.044897 8.891460 2.147419 7.156015 47 H 10.703490 5.067723 13.198257 3.408812 10.743208 48 H 9.535047 5.902241 11.182560 3.410022 8.901869 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707906 5.028333 6.822359 6.262834 7.067344 34 H 7.066010 6.564310 8.294471 7.870201 8.655786 35 H 6.256889 4.668144 7.194351 5.858256 7.028490 36 H 7.707901 6.349595 8.765010 7.592250 8.719502 37 H 6.543159 5.512438 7.634140 6.767541 7.736758 38 H 6.934132 5.335482 7.797968 6.410986 7.574413 39 H 8.812260 7.056627 9.703351 8.133870 9.406227 40 H 11.149393 10.264004 12.389976 11.596260 12.600461 41 H 11.223369 9.518527 12.161472 10.600358 11.882890 42 H 9.150944 8.588424 10.278338 9.779152 10.570123 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581282 8.231411 10.303979 9.056127 10.066731 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387505 3.251305 0.000000 34 H 10.019293 2.606010 1.778809 0.000000 35 H 8.269337 3.059450 4.267541 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526610 1.776005 37 H 9.044164 2.473664 4.855105 4.877537 1.774104 38 H 8.744749 4.034321 2.601601 3.461029 3.493569 39 H 10.556961 4.320250 4.530259 4.581015 3.546728 40 H 13.959458 4.494255 6.149639 4.650775 6.436853 41 H 13.029530 5.807206 6.601972 6.115736 5.556071 42 H 11.845492 4.914974 3.579817 2.546501 6.846850 43 H 6.634571 5.142897 4.666861 5.398418 5.927473 44 H 11.051103 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863138 7.048863 6.739112 46 H 4.596370 5.574223 4.595028 6.094927 3.779696 47 H 2.676302 8.956377 7.684084 9.112674 8.223831 48 H 2.676193 8.049179 6.786285 8.418495 6.057707 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420075 7.187049 4.508346 5.357641 4.703169 43 H 6.815522 5.592639 6.667330 8.347181 9.355422 44 H 7.266687 8.339095 3.662641 4.659943 7.155292 45 H 8.033947 6.786146 7.429876 9.305706 11.177200 46 H 5.498489 4.863195 4.476352 6.057112 9.519917 47 H 9.759724 8.564833 8.809385 10.753041 13.285382 48 H 7.824538 7.156742 6.530073 8.121804 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610399 0.000000 44 H 5.806054 4.167960 9.290777 0.000000 45 H 11.653421 9.142845 2.248908 10.002662 0.000000 46 H 8.511186 8.086855 4.799165 7.546974 4.298550 47 H 13.206595 11.058705 4.699853 11.195295 2.451375 48 H 10.553503 10.223830 6.348142 9.081342 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795921351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3416 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3441 3137. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.80D-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 0.000000438 -0.000003159 -0.000002088 2 9 0.000000287 -0.000002298 -0.000000813 3 9 -0.000000169 0.000001458 -0.000000252 4 8 -0.000000187 0.000001489 0.000000601 5 7 0.000000054 -0.000001083 0.000002916 6 7 0.000000073 -0.000000235 -0.000001335 7 7 -0.000000200 0.000000386 0.000003764 8 7 -0.000000029 -0.000001063 0.000005181 9 7 -0.000000265 0.000002400 0.000000009 10 6 -0.000000021 0.000000103 0.000000066 11 6 0.000000122 -0.000000395 -0.000001651 12 6 0.000000113 -0.000001350 0.000001312 13 6 -0.000000053 0.000000427 0.000000022 14 6 -0.000000035 0.000001104 -0.000002854 15 6 0.000000183 -0.000001060 -0.000001678 16 6 0.000000122 -0.000000758 -0.000000407 17 6 -0.000000259 0.000002006 0.000000303 18 6 0.000000193 -0.000001217 -0.000001481 19 6 0.000000076 -0.000000452 -0.000000516 20 6 -0.000000274 0.000002382 0.000000242 21 6 0.000000093 -0.000001843 0.000003836 22 6 0.000000392 -0.000002820 -0.000001857 23 6 -0.000000128 0.000001133 -0.000000175 24 6 0.000000077 -0.000000471 -0.000001150 25 6 -0.000000227 0.000000275 0.000005160 26 6 0.000000197 -0.000001388 -0.000001243 27 6 -0.000000126 0.000001203 -0.000000709 28 6 0.000000115 -0.000000663 -0.000000923 29 6 -0.000000234 0.000001956 -0.000000455 30 6 -0.000000104 0.000001020 -0.000000552 31 6 -0.000000189 0.000001771 -0.000000237 32 1 0.000000223 -0.000001338 -0.000002148 33 1 0.000000129 -0.000001499 0.000001436 34 1 0.000000262 -0.000002499 0.000000876 35 1 -0.000000155 0.000002074 -0.000002452 36 1 -0.000000089 0.000001587 -0.000002923 37 1 0.000000053 0.000000725 -0.000004106 38 1 -0.000000241 0.000001538 0.000001812 39 1 -0.000000368 0.000002962 0.000000638 40 1 0.000000189 -0.000001419 -0.000000854 41 1 -0.000000436 0.000003601 0.000000514 42 1 0.000000233 -0.000003038 0.000003449 43 1 0.000000514 -0.000003835 -0.000001993 44 1 -0.000000342 0.000001180 0.000006091 45 1 0.000000363 -0.000002678 -0.000001571 46 1 -0.000000192 0.000001914 -0.000000653 47 1 0.000000196 -0.000001373 -0.000001036 48 1 -0.000000374 0.000003239 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001643 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 0.000000010 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= 2.73D-12 DEPred=-5.83D-12 R=-4.68D-01 Trust test=-4.68D-01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.02457357D-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: 0.92461 0.07539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000448 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 3.30679 0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 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3.14050 D116 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-2.374771D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712720 2.562054 2 9 0 -3.569345 -1.145715 1.730538 3 9 0 -7.009918 -1.112719 -1.440171 4 8 0 -0.873816 0.292692 -1.257331 5 7 0 -2.132557 2.040586 0.733028 6 7 0 1.550753 -1.017044 0.228920 7 7 0 -1.825370 2.744013 -0.379300 8 7 0 -3.487089 3.761020 0.754728 9 7 0 8.663328 0.924542 -1.671491 10 6 0 -1.561681 -0.208904 -0.138296 11 6 0 -0.886404 -1.561305 0.255634 12 6 0 -1.439520 0.801499 1.027114 13 6 0 -3.038334 -0.457155 -0.476493 14 6 0 -0.805045 -2.512136 -0.941754 15 6 0 0.478817 -1.382252 0.865498 16 6 0 -3.969024 -0.908907 0.460812 17 6 0 -3.519363 -0.240501 -1.770140 18 6 0 2.652607 -0.967575 1.054375 19 6 0 -5.304028 -1.136679 0.169135 20 6 0 -4.850819 -0.454919 -2.114219 21 6 0 -3.124128 2.658670 1.393077 22 6 0 2.404560 -1.314501 2.360300 23 6 0 -5.722121 -0.899994 -1.132120 24 6 0 3.949585 -0.565400 0.490619 25 6 0 -2.667980 3.763306 -0.322858 26 6 0 5.112977 -0.515795 1.274680 27 6 0 4.036584 -0.219766 -0.866601 28 6 0 6.325372 -0.133883 0.724837 29 6 0 5.244018 0.163743 -1.428400 30 6 0 6.398415 0.209056 -0.633945 31 6 0 7.646702 0.603388 -1.205783 32 1 0 -1.526325 -2.011771 1.020292 33 1 0 -0.381743 1.026957 1.184770 34 1 0 -1.860920 0.400209 1.948567 35 1 0 -0.152376 -2.098500 -1.711919 36 1 0 -1.796671 -2.676624 -1.370948 37 1 0 -0.403205 -3.478137 -0.625121 38 1 0 -1.073604 1.247774 -1.313409 39 1 0 -2.815781 0.099183 -2.521704 40 1 0 -5.988854 -1.485965 0.932589 41 1 0 -5.210553 -0.283224 -3.122439 42 1 0 -3.537372 2.281080 2.318025 43 1 0 3.087669 -1.359730 3.196365 44 1 0 -2.682488 4.530210 -1.085279 45 1 0 5.078443 -0.778187 2.326763 46 1 0 3.139421 -0.256337 -1.473948 47 1 0 7.217696 -0.099661 1.340640 48 1 0 5.299215 0.428894 -2.478914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074696 3.634818 6.201192 2.932762 0.000000 6 N 2.562362 5.337304 8.722391 3.130956 4.813523 7 N 5.929265 4.756348 6.548234 2.772250 1.351461 8 N 7.155208 5.003501 6.401659 4.786113 2.189777 9 N 9.352502 12.864605 15.806790 9.567021 11.116583 10 C 3.860810 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671445 2.970287 6.386006 2.407819 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916594 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259292 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958095 3.845185 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139852 5.872824 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642544 11.141734 5.201620 6.621358 25 C 7.071416 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717071 12.437497 6.550300 7.702353 27 C 4.977345 8.090282 11.097367 4.952506 6.762123 28 C 6.077176 9.997033 13.545307 7.479256 8.732980 29 C 6.294782 9.453515 12.320246 6.121584 7.912533 30 C 6.766916 10.333558 13.497426 7.299381 8.831795 31 C 8.191442 11.725231 14.758607 8.526337 10.072658 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269222 3.896045 7.443201 2.597141 2.072888 34 H 3.415770 2.314332 6.347022 3.356147 2.059651 35 H 4.385582 4.943075 6.933361 2.538686 5.199126 36 H 4.784627 3.886550 5.443210 3.111496 5.176060 37 H 3.822168 4.584077 7.064572 3.852313 5.940668 38 H 5.207310 4.606856 6.389665 0.977365 2.436767 39 H 6.469598 4.494351 4.497689 2.325363 3.850859 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453327 42 H 5.865795 3.476937 6.140072 4.881740 2.131563 43 H 2.446002 6.819844 11.113944 6.185408 6.699324 44 H 8.004499 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676105 12.666104 7.030071 7.904682 46 H 4.910274 7.487808 10.185462 4.056406 6.159574 47 H 6.775011 10.844653 14.532178 8.507407 9.611300 48 H 7.118726 9.942346 12.448708 6.294214 8.255020 6 7 8 9 10 6 N 0.000000 7 N 5.090549 0.000000 8 N 6.963205 2.254247 0.000000 9 N 7.613807 10.723480 12.710814 0.000000 10 C 3.236539 2.974447 4.501664 10.401260 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589700 2.429041 3.609086 10.457779 1.547261 13 C 4.676623 3.424646 4.417044 11.843395 1.535092 14 C 3.025816 5.383728 7.030213 10.099177 2.554001 15 C 1.299097 4.887215 6.495686 8.873772 2.558902 16 C 5.525704 4.317970 4.703920 12.941583 2.577641 17 C 5.505028 3.702887 4.731613 12.238669 2.548810 18 C 1.377645 5.990291 7.755338 6.865801 4.445028 19 C 6.856086 5.240383 5.256580 14.238103 3.867873 20 C 6.840059 4.732489 5.278708 13.591582 3.844895 21 C 6.059757 2.198949 1.324540 12.302151 3.606845 22 C 2.315221 6.470646 7.940423 7.774370 4.816264 23 C 7.400056 5.387968 5.502782 14.510721 4.332961 24 C 2.454967 6.712606 8.607659 5.395741 5.558479 25 C 6.399525 1.323683 1.353564 11.759079 4.127519 26 C 3.746239 7.842363 9.618869 4.833165 6.829477 27 C 2.831109 6.586650 8.664931 4.833638 5.645451 28 C 4.880870 8.714126 10.557252 3.511223 7.934497 29 C 4.216773 7.598332 9.692197 3.511351 6.936915 30 C 5.074218 8.609384 10.595662 2.591960 7.986457 31 C 6.468753 9.746050 11.737783 1.163423 9.305572 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970881 2.734713 4.159713 9.485886 2.161044 34 H 4.074961 3.303581 3.919787 11.141793 2.194438 35 H 2.799474 5.293838 7.179041 9.319713 2.834255 36 H 4.064361 5.510671 6.987079 11.066630 2.768446 37 H 3.256427 6.387342 7.988725 10.133138 3.502421 38 H 3.794131 1.917405 4.051975 9.748875 1.934172 39 H 5.280011 3.544846 4.959304 11.540105 2.710778 40 H 7.586878 6.078517 5.815609 15.075750 4.730490 41 H 7.581911 5.305511 5.861626 14.001734 4.714329 42 H 6.413345 3.228129 2.153288 12.907886 4.017075 43 H 3.359356 7.332396 8.683958 7.746090 5.836165 44 H 7.100667 2.103225 2.150503 11.919397 4.961067 45 H 4.111276 8.209220 9.820592 5.633535 7.105762 46 H 2.449960 5.903347 8.063299 5.652172 4.887390 47 H 5.847372 9.634403 11.394761 3.494536 8.903744 48 H 4.845005 7.779966 9.937739 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458236 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943059 5.585579 7.055355 5.333665 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688181 8.337500 6.627288 4.732190 27 C 5.224457 5.883609 7.089640 5.357423 4.124227 28 C 7.366641 7.826867 9.445988 7.699121 5.980001 29 C 6.587400 7.148843 8.359964 6.632369 5.509919 30 C 7.549445 8.033886 9.461546 7.706457 6.310486 31 C 8.923874 9.358659 10.762277 9.011561 7.720851 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634105 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626688 43 H 4.947907 5.465528 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831422 8.593216 6.950195 4.863821 46 H 4.571834 5.323629 6.260982 4.575005 3.717460 47 H 8.306026 8.709637 10.421896 8.682956 6.876285 48 H 7.049860 7.605367 8.620295 6.947986 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828985 4.544742 4.997702 22 C 6.662968 7.301156 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810363 1.470278 9.276803 9.178480 25 C 4.912884 4.341653 7.251666 5.585755 5.076139 26 C 9.126865 9.157729 2.511187 10.493890 10.524523 27 C 8.144121 7.609806 2.482893 9.442484 8.977627 28 C 10.326905 10.156529 3.780587 11.685776 11.535621 29 C 9.465720 8.779353 3.762906 10.747302 10.137003 30 C 10.484853 9.992765 4.273870 11.806910 11.365621 31 C 11.831723 11.212121 5.702387 13.139241 12.575107 32 H 2.737901 3.859548 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800243 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849187 37 H 4.527169 4.637219 4.296698 5.489202 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103972 4.406799 5.371743 43 H 7.581781 8.340966 2.220628 8.923814 9.593778 44 H 5.799100 4.891735 7.954055 6.368646 5.532801 45 H 9.238805 9.539181 2.745819 10.610353 10.881960 46 H 7.395887 6.665387 2.671192 8.646766 8.018312 47 H 11.250408 11.179500 4.655670 12.619089 12.558316 48 H 9.814885 8.872303 4.630204 11.040469 10.194966 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826013 2.538496 9.812601 0.000000 25 C 2.091106 7.662515 5.632855 7.949316 0.000000 26 C 8.828428 3.025231 11.105839 1.403814 9.022535 27 C 8.041601 3.778206 9.785987 1.403238 7.817398 28 C 9.876130 4.409236 12.213816 2.425990 9.857288 29 C 9.176670 4.960038 11.021594 2.426899 8.762351 30 C 10.039336 5.218966 12.181362 2.803782 9.743151 31 C 11.268941 6.623843 13.453291 4.232318 10.823923 32 H 4.950249 4.211136 4.844959 5.688421 6.038124 33 H 3.197899 3.824629 6.131946 4.666675 3.871360 34 H 2.646680 4.615634 5.107841 6.067947 4.137770 35 H 6.411161 4.871914 5.726661 4.901801 6.528287 36 H 6.153645 5.781690 4.315393 6.398606 6.582581 37 H 7.009776 4.634394 5.932516 5.354969 7.593357 38 H 3.677002 5.670892 5.123913 5.636892 3.138651 39 H 4.687383 7.285906 3.372849 7.435452 4.275811 40 H 5.059319 8.515701 2.162760 9.990763 6.337128 41 H 5.779083 9.440017 2.145572 9.850987 5.538658 42 H 1.081144 6.945254 5.176472 8.215619 3.150730 43 H 7.614841 1.080596 9.826471 2.948716 8.471005 44 H 3.136871 8.480019 6.223237 8.510763 1.081498 45 H 8.942367 2.727344 11.341556 2.165877 9.362303 46 H 7.479917 4.044897 8.891461 2.147419 7.156008 47 H 10.703479 5.067723 13.198256 3.408812 10.743200 48 H 9.535037 5.902241 11.182560 3.410022 8.901859 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707900 5.028326 6.822352 6.262826 7.067336 34 H 7.066005 6.564305 8.294465 7.870195 8.655780 35 H 6.256890 4.668146 7.194353 5.858259 7.028493 36 H 7.707903 6.349597 8.765012 7.592252 8.719505 37 H 6.543163 5.512442 7.634145 6.767546 7.736763 38 H 6.934131 5.335479 7.797966 6.410983 7.574410 39 H 8.812261 7.056628 9.703351 8.133871 9.406228 40 H 11.149391 10.264003 12.389974 11.596259 12.600459 41 H 11.223370 9.518528 12.161472 10.600359 11.882891 42 H 9.150936 8.588416 10.278328 9.779143 10.570113 43 H 2.916672 4.325235 4.253690 5.325342 5.300321 44 H 9.581276 8.231404 10.303971 9.056117 10.066721 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387496 3.251305 0.000000 34 H 10.019285 2.606011 1.778809 0.000000 35 H 8.269340 3.059450 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717015 4.526611 1.776005 37 H 9.044170 2.473664 4.855104 4.877537 1.774104 38 H 8.744745 4.034321 2.601601 3.461029 3.493568 39 H 10.556961 4.320250 4.530260 4.581015 3.546729 40 H 13.959456 4.494255 6.149639 4.650774 6.436855 41 H 13.029531 5.807205 6.601972 6.115736 5.556073 42 H 11.845480 4.914976 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666863 5.398418 5.927472 44 H 11.051091 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844820 5.863133 7.048858 6.739113 46 H 4.596370 5.574224 4.595022 6.094922 3.779699 47 H 2.676302 8.956377 7.684077 9.112668 8.223833 48 H 2.676193 8.049179 6.786277 8.418489 6.057710 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929336 6.131451 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420077 7.187051 4.508346 5.357643 4.703172 43 H 6.815521 5.592638 6.667333 8.347183 9.355420 44 H 7.266686 8.339095 3.662640 4.659944 7.155292 45 H 8.033948 6.786148 7.429876 9.305707 11.177197 46 H 5.498491 4.863199 4.476350 6.057113 9.519917 47 H 9.759726 8.564837 8.809382 10.753042 13.285380 48 H 7.824540 7.156747 6.530068 8.121804 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485545 7.610397 0.000000 44 H 5.806055 4.167960 9.290779 0.000000 45 H 11.653422 9.142837 2.248908 10.002657 0.000000 46 H 8.511188 8.086848 4.799165 7.546968 4.298550 47 H 13.206595 11.058694 4.699853 11.195286 2.451375 48 H 10.553505 10.223820 6.348142 9.081332 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741625 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1796806858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2312 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3040 1660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000406 -0.000003163 -0.000002060 2 9 0.000000282 -0.000002298 -0.000000814 3 9 -0.000000165 0.000001456 -0.000000254 4 8 -0.000000193 0.000001474 0.000000604 5 7 0.000000009 -0.000001081 0.000002985 6 7 0.000000064 -0.000000262 -0.000001296 7 7 -0.000000126 0.000000410 0.000003674 8 7 0.000000021 -0.000001155 0.000005180 9 7 -0.000000259 0.000002397 0.000000004 10 6 -0.000000007 0.000000091 0.000000048 11 6 0.000000124 -0.000000404 -0.000001643 12 6 0.000000133 -0.000001381 0.000001304 13 6 -0.000000048 0.000000436 0.000000023 14 6 -0.000000035 0.000001105 -0.000002856 15 6 0.000000222 -0.000001035 -0.000001719 16 6 0.000000116 -0.000000761 -0.000000392 17 6 -0.000000261 0.000002011 0.000000295 18 6 0.000000172 -0.000001205 -0.000001549 19 6 0.000000074 -0.000000453 -0.000000524 20 6 -0.000000277 0.000002382 0.000000244 21 6 0.000000023 -0.000001779 0.000003851 22 6 0.000000406 -0.000002816 -0.000001845 23 6 -0.000000126 0.000001130 -0.000000169 24 6 0.000000078 -0.000000463 -0.000001156 25 6 -0.000000282 0.000000309 0.000005208 26 6 0.000000183 -0.000001390 -0.000001247 27 6 -0.000000109 0.000001205 -0.000000701 28 6 0.000000124 -0.000000660 -0.000000933 29 6 -0.000000234 0.000001950 -0.000000441 30 6 -0.000000103 0.000001022 -0.000000571 31 6 -0.000000221 0.000001762 -0.000000219 32 1 0.000000225 -0.000001340 -0.000002148 33 1 0.000000134 -0.000001492 0.000001437 34 1 0.000000254 -0.000002497 0.000000882 35 1 -0.000000159 0.000002073 -0.000002448 36 1 -0.000000087 0.000001586 -0.000002922 37 1 0.000000052 0.000000729 -0.000004108 38 1 -0.000000245 0.000001553 0.000001807 39 1 -0.000000364 0.000002966 0.000000641 40 1 0.000000192 -0.000001422 -0.000000855 41 1 -0.000000435 0.000003602 0.000000515 42 1 0.000000246 -0.000003038 0.000003423 43 1 0.000000520 -0.000003834 -0.000001979 44 1 -0.000000330 0.000001175 0.000006085 45 1 0.000000367 -0.000002680 -0.000001570 46 1 -0.000000188 0.000001921 -0.000000648 47 1 0.000000201 -0.000001379 -0.000001036 48 1 -0.000000372 0.000003241 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 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 0.000000013 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.50658215D-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= 5.24893242D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000513 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A78 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12096 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 0.00000 0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 -0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 0.00000 0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 0.00000 -0.00000 -0.00000 -0.98100 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3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D30 -0.92507 -0.00000 0.00000 -0.00000 -0.00000 -0.92507 D31 1.24620 -0.00000 0.00000 -0.00000 -0.00000 1.24620 D32 -2.98929 -0.00000 0.00000 -0.00000 -0.00000 -2.98929 D33 -2.99515 -0.00000 0.00000 -0.00000 -0.00000 -2.99515 D34 -0.82389 -0.00000 0.00000 -0.00000 -0.00000 -0.82389 D35 1.22382 -0.00000 0.00000 -0.00000 -0.00000 1.22381 D36 1.17114 -0.00000 0.00000 -0.00000 -0.00000 1.17114 D37 -2.94078 -0.00000 0.00000 -0.00000 -0.00000 -2.94078 D38 -0.89308 0.00000 0.00000 -0.00000 -0.00000 -0.89308 D39 1.15736 0.00000 0.00000 0.00000 0.00000 1.15736 D40 -0.92727 -0.00000 0.00000 0.00000 0.00000 -0.92727 D41 -3.02731 -0.00000 0.00000 0.00000 0.00000 -3.02731 D42 -3.07514 0.00000 0.00000 0.00000 0.00000 -3.07514 D43 1.12341 0.00000 0.00000 0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 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0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12380 0.00000 0.00000 0.00001 0.00001 -3.12379 D90 0.01807 0.00000 0.00000 0.00001 0.00001 0.01808 D91 0.01640 0.00000 0.00000 0.00001 0.00001 0.01640 D92 -3.12492 0.00000 0.00000 0.00001 0.00001 -3.12491 D93 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.473474D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712711 2.562057 2 9 0 -3.569346 -1.145717 1.730537 3 9 0 -7.009916 -1.112724 -1.440176 4 8 0 -0.873816 0.292695 -1.257328 5 7 0 -2.132562 2.040587 0.733030 6 7 0 1.550754 -1.017043 0.228921 7 7 0 -1.825373 2.744016 -0.379296 8 7 0 -3.487098 3.761018 0.754728 9 7 0 8.663331 0.924532 -1.671496 10 6 0 -1.561682 -0.208902 -0.138294 11 6 0 -0.886403 -1.561303 0.255636 12 6 0 -1.439523 0.801501 1.027116 13 6 0 -3.038333 -0.457154 -0.476493 14 6 0 -0.805043 -2.512134 -0.941751 15 6 0 0.478818 -1.382248 0.865500 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519361 -0.240500 -1.770141 18 6 0 2.652608 -0.967572 1.054376 19 6 0 -5.304028 -1.136682 0.169132 20 6 0 -4.850816 -0.454920 -2.114221 21 6 0 -3.124136 2.658669 1.393077 22 6 0 2.404561 -1.314493 2.360302 23 6 0 -5.722119 -0.899997 -1.132124 24 6 0 3.949587 -0.565400 0.490618 25 6 0 -2.667985 3.763307 -0.322856 26 6 0 5.112980 -0.515800 1.274678 27 6 0 4.036584 -0.219763 -0.866601 28 6 0 6.325375 -0.133891 0.724833 29 6 0 5.244019 0.163744 -1.428401 30 6 0 6.398417 0.209051 -0.633947 31 6 0 7.646705 0.603380 -1.205786 32 1 0 -1.526324 -2.011768 1.020294 33 1 0 -0.381747 1.026960 1.184774 34 1 0 -1.860924 0.400209 1.948569 35 1 0 -0.152375 -2.098497 -1.711917 36 1 0 -1.796669 -2.676623 -1.370945 37 1 0 -0.403201 -3.478134 -0.625118 38 1 0 -1.073604 1.247777 -1.313406 39 1 0 -2.815779 0.099186 -2.521703 40 1 0 -5.988854 -1.485969 0.932585 41 1 0 -5.210550 -0.283224 -3.122442 42 1 0 -3.537381 2.281077 2.318023 43 1 0 3.087669 -1.359720 3.196367 44 1 0 -2.682492 4.530211 -1.085276 45 1 0 5.078447 -0.778195 2.326760 46 1 0 3.139421 -0.256330 -1.473947 47 1 0 7.217701 -0.099674 1.340635 48 1 0 5.299215 0.428897 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610011 4.273436 6.297647 0.000000 5 N 5.074693 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722391 3.130957 4.813527 7 N 5.929261 4.756349 6.548236 2.772251 1.351461 8 N 7.155205 5.003500 6.401657 4.786112 2.189776 9 N 9.352502 12.864609 15.806789 9.567023 11.116592 10 C 3.860808 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671442 2.970287 6.386005 2.407820 1.449870 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916595 4.080391 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840275 3.023483 4.307279 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259291 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661283 19 C 6.536953 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958092 3.845184 6.111466 4.205523 1.341979 22 C 1.711924 6.009381 10.154640 5.139850 5.872824 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141734 5.201621 6.621364 25 C 7.071413 5.396979 6.623929 4.017142 2.090296 26 C 4.702048 8.717075 12.437498 6.550301 7.702362 27 C 4.977345 8.090284 11.097366 4.952505 6.762127 28 C 6.077176 9.997037 13.545308 7.479257 8.732990 29 C 6.294782 9.453517 12.320245 6.121584 7.912538 30 C 6.766916 10.333561 13.497425 7.299382 8.831804 31 C 8.191442 11.725235 14.758607 8.526338 10.072667 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269218 3.896046 7.443201 2.597141 2.072888 34 H 3.415768 2.314332 6.347022 3.356147 2.059651 35 H 4.385584 4.943073 6.933358 2.538686 5.199127 36 H 4.784628 3.886547 5.443208 3.111498 5.176060 37 H 3.822171 4.584076 7.064571 3.852314 5.940668 38 H 5.207307 4.606856 6.389666 0.977365 2.436767 39 H 6.469597 4.494351 4.497689 2.325363 3.850858 40 H 6.938581 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453326 42 H 5.865794 3.476935 6.140069 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185406 6.699323 44 H 8.004495 6.397771 7.120061 4.610581 3.131596 45 H 4.432605 8.676110 12.666106 7.030073 7.904692 46 H 4.910274 7.487808 10.185459 4.056404 6.159575 47 H 6.775011 10.844658 14.532180 8.507409 9.611311 48 H 7.118726 9.942347 12.448706 6.294214 8.255025 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963209 2.254247 0.000000 9 N 7.613806 10.723489 12.710827 0.000000 10 C 3.236540 2.974448 4.501664 10.401263 0.000000 11 C 2.497332 4.452030 5.944729 10.054383 1.562104 12 C 3.589703 2.429041 3.609086 10.457787 1.547261 13 C 4.676623 3.424647 4.417043 11.843396 1.535092 14 C 3.025814 5.383729 7.030212 10.099174 2.554001 15 C 1.299097 4.887214 6.495686 8.873772 2.558902 16 C 5.525705 4.317971 4.703919 12.941586 2.577641 17 C 5.505028 3.702888 4.731611 12.238669 2.548810 18 C 1.377645 5.990293 7.755342 6.865801 4.445028 19 C 6.856086 5.240384 5.256579 14.238105 3.867873 20 C 6.840059 4.732490 5.278705 13.591581 3.844895 21 C 6.059761 2.198949 1.324540 12.302163 3.606844 22 C 2.315221 6.470644 7.940423 7.774370 4.816264 23 C 7.400056 5.387969 5.502780 14.510721 4.332961 24 C 2.454967 6.712611 8.607666 5.395741 5.558480 25 C 6.399528 1.323683 1.353564 11.759091 4.127519 26 C 3.746239 7.842370 9.618880 4.833165 6.829479 27 C 2.831109 6.586653 8.664936 4.833638 5.645452 28 C 4.880870 8.714135 10.557264 3.511223 7.934500 29 C 4.216773 7.598337 9.692204 3.511351 6.936916 30 C 5.074218 8.609392 10.595673 2.591960 7.986459 31 C 6.468753 9.746059 11.737795 1.163423 9.305575 32 H 3.329288 4.966464 6.102476 10.940597 2.143339 33 H 2.970886 2.734712 4.159713 9.485895 2.161044 34 H 4.074965 3.303581 3.919787 11.141801 2.194438 35 H 2.799472 5.293839 7.179041 9.319711 2.834255 36 H 4.064360 5.510673 6.987078 11.066628 2.768446 37 H 3.256424 6.387343 7.988724 10.133133 3.502421 38 H 3.794132 1.917406 4.051975 9.748878 1.934172 39 H 5.280010 3.544846 4.959302 11.540105 2.710778 40 H 7.586878 6.078518 5.815608 15.075751 4.730490 41 H 7.581910 5.305511 5.861623 14.001732 4.714329 42 H 6.413350 3.228129 2.153288 12.907899 4.017074 43 H 3.359356 7.332394 8.683957 7.746090 5.836164 44 H 7.100670 2.103225 2.150503 11.919408 4.961067 45 H 4.111276 8.209229 9.820605 5.633535 7.105765 46 H 2.449960 5.903347 8.063300 5.652172 4.887390 47 H 5.847372 9.634413 11.394777 3.494536 8.903747 48 H 4.845005 7.779970 9.937744 3.494976 7.277169 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488191 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915310 4.280835 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910130 2.533954 3.634695 6.129177 5.439542 22 C 3.914202 4.586043 6.197381 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585584 7.055356 5.333663 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688188 8.337503 6.627285 4.732190 27 C 5.224457 5.883612 7.089640 5.357422 4.124227 28 C 7.366640 7.826875 9.445990 7.699118 5.980001 29 C 6.587400 7.148848 8.359964 6.632368 5.509919 30 C 7.549445 8.033893 9.461548 7.706454 6.310486 31 C 8.923874 9.358666 10.762278 9.011558 7.720851 32 H 1.094130 2.814616 2.635027 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767403 3.870587 2.131180 3.654900 4.951985 40 H 5.147712 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397401 7.034233 42 H 5.103431 2.873430 3.944145 6.408328 5.626689 43 H 4.947907 5.465527 7.199475 5.797007 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831430 8.593219 6.950192 4.863820 46 H 4.571834 5.323631 6.260981 4.575006 3.717460 47 H 8.306026 8.709646 10.421899 8.682953 6.876285 48 H 7.049860 7.605371 8.620295 6.947985 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782931 4.308983 6.828990 4.544740 4.997700 22 C 6.662969 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926114 7.810363 1.470278 9.276804 9.178480 25 C 4.912884 4.341652 7.251668 5.585755 5.076139 26 C 9.126868 9.157730 2.511187 10.493892 10.524523 27 C 8.144121 7.609804 2.482893 9.442484 8.977625 28 C 10.326908 10.156530 3.780587 11.685778 11.535621 29 C 9.465721 8.779352 3.762906 10.747302 10.137002 30 C 10.484855 9.992765 4.273870 11.806911 11.365621 31 C 11.831725 11.212121 5.702387 13.139242 12.575106 32 H 2.737902 3.859549 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893321 4.121859 4.800247 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347813 4.128537 3.849187 37 H 4.527168 4.637219 4.296696 5.489201 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716391 4.803307 7.103977 4.406796 5.371739 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799101 4.891735 7.954057 6.368647 5.532802 45 H 9.238809 9.539183 2.745818 10.610356 10.881962 46 H 7.395886 6.665385 2.671192 8.646765 8.018309 47 H 11.250412 11.179501 4.655670 12.619092 12.558317 48 H 9.814885 8.872301 4.630204 11.040468 10.194963 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078411 8.855043 0.000000 24 C 7.826021 2.538496 9.812602 0.000000 25 C 2.091106 7.662514 5.632855 7.949321 0.000000 26 C 8.828440 3.025231 11.105840 1.403814 9.022544 27 C 8.041606 3.778206 9.785986 1.403238 7.817401 28 C 9.876143 4.409236 12.213818 2.425990 9.857299 29 C 9.176677 4.960038 11.021593 2.426899 8.762357 30 C 10.039346 5.218966 12.181362 2.803782 9.743161 31 C 11.268953 6.623843 13.453291 4.232318 10.823934 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197899 3.824628 6.131946 4.666681 3.871360 34 H 2.646680 4.615635 5.107841 6.067953 4.137770 35 H 6.411160 4.871915 5.726659 4.901800 6.528287 36 H 6.153643 5.781690 4.315391 6.398604 6.582582 37 H 7.009775 4.634394 5.932515 5.354965 7.593358 38 H 3.677002 5.670890 5.123913 5.636893 3.138651 39 H 4.687381 7.285905 3.372849 7.435451 4.275811 40 H 5.059317 8.515703 2.162760 9.990765 6.337129 41 H 5.779081 9.440017 2.145572 9.850986 5.538658 42 H 1.081144 6.945257 5.176468 8.215627 3.150730 43 H 7.614842 1.080596 9.826472 2.948716 8.471003 44 H 3.136871 8.480017 6.223238 8.510768 1.081498 45 H 8.942380 2.727344 11.341558 2.165877 9.362314 46 H 7.479918 4.044897 8.891459 2.147419 7.156008 47 H 10.703494 5.067723 13.198257 3.408812 10.743213 48 H 9.535043 5.902241 11.182559 3.410022 8.901863 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521070 8.394646 33 H 5.707908 5.028331 6.822361 6.262832 7.067344 34 H 7.066013 6.564309 8.294473 7.870200 8.655787 35 H 6.256888 4.668145 7.194350 5.858258 7.028490 36 H 7.707900 6.349596 8.765009 7.592251 8.719502 37 H 6.543157 5.512440 7.634139 6.767543 7.736758 38 H 6.934134 5.335479 7.797969 6.410984 7.574413 39 H 8.812261 7.056626 9.703351 8.133869 9.406227 40 H 11.149394 10.264003 12.389977 11.596260 12.600461 41 H 11.223370 9.518526 12.161472 10.600357 11.882889 42 H 9.150948 8.588422 10.278341 9.779150 10.570124 43 H 2.916672 4.325234 4.253690 5.325342 5.300321 44 H 9.581284 8.231407 10.303981 9.056122 10.066730 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387505 3.251304 0.000000 34 H 10.019293 2.606010 1.778809 0.000000 35 H 8.269338 3.059451 4.267542 4.749930 0.000000 36 H 9.998150 2.496626 4.717015 4.526610 1.776005 37 H 9.044165 2.473664 4.855105 4.877537 1.774104 38 H 8.744748 4.034321 2.601601 3.461029 3.493569 39 H 10.556960 4.320251 4.530259 4.581015 3.546728 40 H 13.959458 4.494256 6.149639 4.650774 6.436852 41 H 13.029529 5.807207 6.601972 6.115736 5.556071 42 H 11.845492 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666861 5.398418 5.927473 44 H 11.051101 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863142 7.048867 6.739110 46 H 4.596370 5.574224 4.595024 6.094924 3.779699 47 H 2.676302 8.956377 7.684088 9.112677 8.223830 48 H 2.676193 8.049179 6.786282 8.418493 6.057709 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420074 7.187049 4.508346 5.357640 4.703169 43 H 6.815522 5.592639 6.667330 8.347181 9.355422 44 H 7.266688 8.339095 3.662641 4.659944 7.155293 45 H 8.033945 6.786142 7.429879 9.305708 11.177201 46 H 5.498492 4.863199 4.476348 6.057110 9.519916 47 H 9.759723 8.564831 8.809387 10.753042 13.285383 48 H 7.824540 7.156745 6.530069 8.121802 11.946780 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485544 7.610399 0.000000 44 H 5.806055 4.167960 9.290776 0.000000 45 H 11.653422 9.142851 2.248908 10.002667 0.000000 46 H 8.511185 8.086850 4.799165 7.546967 4.298550 47 H 13.206595 11.058709 4.699853 11.195298 2.451375 48 H 10.553502 10.223826 6.348142 9.081336 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795784503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000003213 -0.000002024 2 9 0.000000297 -0.000002294 -0.000000807 3 9 -0.000000146 0.000001468 -0.000000239 4 8 -0.000000155 0.000001424 0.000000589 5 7 -0.000000034 -0.000001271 0.000003283 6 7 0.000000045 -0.000000269 -0.000001132 7 7 0.000000010 0.000000478 0.000003360 8 7 0.000000276 -0.000001344 0.000005144 9 7 -0.000000238 0.000002415 -0.000000002 10 6 0.000000029 0.000000024 0.000000054 11 6 0.000000106 -0.000000371 -0.000001624 12 6 0.000000198 -0.000001502 0.000001282 13 6 -0.000000029 0.000000467 0.000000025 14 6 -0.000000022 0.000001121 -0.000002856 15 6 0.000000361 -0.000001000 -0.000001847 16 6 0.000000064 -0.000000785 -0.000000347 17 6 -0.000000284 0.000002003 0.000000250 18 6 0.000000085 -0.000001159 -0.000001761 19 6 0.000000074 -0.000000436 -0.000000544 20 6 -0.000000300 0.000002372 0.000000254 21 6 -0.000000160 -0.000001450 0.000003753 22 6 0.000000490 -0.000002827 -0.000001837 23 6 -0.000000136 0.000001133 -0.000000169 24 6 0.000000077 -0.000000468 -0.000001163 25 6 -0.000000582 0.000000448 0.000005404 26 6 0.000000130 -0.000001390 -0.000001264 27 6 -0.000000092 0.000001185 -0.000000683 28 6 0.000000139 -0.000000633 -0.000000957 29 6 -0.000000242 0.000001925 -0.000000392 30 6 -0.000000063 0.000001053 -0.000000621 31 6 -0.000000304 0.000001735 -0.000000177 32 1 0.000000211 -0.000001338 -0.000002142 33 1 0.000000148 -0.000001472 0.000001429 34 1 0.000000240 -0.000002489 0.000000885 35 1 -0.000000165 0.000002071 -0.000002437 36 1 -0.000000096 0.000001587 -0.000002926 37 1 0.000000048 0.000000732 -0.000004109 38 1 -0.000000273 0.000001592 0.000001820 39 1 -0.000000344 0.000002961 0.000000633 40 1 0.000000197 -0.000001414 -0.000000856 41 1 -0.000000433 0.000003601 0.000000514 42 1 0.000000293 -0.000003049 0.000003400 43 1 0.000000545 -0.000003845 -0.000001939 44 1 -0.000000298 0.000001121 0.000006088 45 1 0.000000375 -0.000002673 -0.000001546 46 1 -0.000000173 0.000001905 -0.000000633 47 1 0.000000199 -0.000001366 -0.000001027 48 1 -0.000000367 0.000003237 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000055 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= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.30400945D-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= 5.24893241D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005998 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 -0.00000 2.14403 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12096 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 0.00001 0.00001 3.14079 D5 -2.80518 0.00000 0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 0.00000 -0.00000 -0.00000 -0.72593 D7 1.39646 -0.00000 0.00000 -0.00000 -0.00000 1.39646 D8 3.11405 0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00001 0.00001 -0.98099 D11 1.10625 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0.00000 0.00000 -0.00000 -0.00000 0.00008 D104 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D105 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14146 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00001 0.00001 3.14021 D112 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D120 -0.00039 -0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.713490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751863 -1.712741 2.562033 2 9 0 -3.569338 -1.145726 1.730533 3 9 0 -7.009927 -1.112698 -1.440158 4 8 0 -0.873822 0.292701 -1.257337 5 7 0 -2.132553 2.040578 0.733044 6 7 0 1.550753 -1.017048 0.228905 7 7 0 -1.825376 2.744014 -0.379281 8 7 0 -3.487082 3.761014 0.754770 9 7 0 8.663341 0.924533 -1.671474 10 6 0 -1.561682 -0.208904 -0.138303 11 6 0 -0.886404 -1.561309 0.255613 12 6 0 -1.439514 0.801489 1.027115 13 6 0 -3.038337 -0.457150 -0.476495 14 6 0 -0.805047 -2.512128 -0.941785 15 6 0 0.478817 -1.382262 0.865478 16 6 0 -3.969023 -0.908908 0.460811 17 6 0 -3.519371 -0.240486 -1.770139 18 6 0 2.652605 -0.967579 1.054362 19 6 0 -5.304029 -1.136674 0.169139 20 6 0 -4.850830 -0.454899 -2.114212 21 6 0 -3.124117 2.658660 1.393108 22 6 0 2.404557 -1.314516 2.360285 23 6 0 -5.722128 -0.899978 -1.132112 24 6 0 3.949585 -0.565401 0.490613 25 6 0 -2.667984 3.763308 -0.322823 26 6 0 5.112951 -0.515689 1.274706 27 6 0 4.036612 -0.219871 -0.866631 28 6 0 6.325349 -0.133780 0.724868 29 6 0 5.244050 0.163636 -1.428424 30 6 0 6.398422 0.209051 -0.633938 31 6 0 7.646712 0.603381 -1.205770 32 1 0 -1.526325 -2.011783 1.020266 33 1 0 -0.381737 1.026945 1.184767 34 1 0 -1.860909 0.400191 1.948568 35 1 0 -0.152377 -2.098484 -1.711946 36 1 0 -1.796673 -2.676609 -1.370981 37 1 0 -0.403208 -3.478133 -0.625162 38 1 0 -1.073613 1.247783 -1.313407 39 1 0 -2.815792 0.099203 -2.521703 40 1 0 -5.988853 -1.485964 0.932594 41 1 0 -5.210569 -0.283194 -3.122430 42 1 0 -3.537352 2.281063 2.318057 43 1 0 3.087665 -1.359757 3.196349 44 1 0 -2.682498 4.530217 -1.085239 45 1 0 5.078392 -0.777989 2.326811 46 1 0 3.139469 -0.256520 -1.474003 47 1 0 7.217653 -0.099475 1.340697 48 1 0 5.299269 0.428704 -2.478958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436854 0.000000 3 F 8.753455 4.678892 0.000000 4 O 4.610014 4.273436 6.297647 0.000000 5 N 5.074688 3.634814 6.201188 2.932763 0.000000 6 N 2.562362 5.337301 8.722395 3.130961 4.813520 7 N 5.929262 4.756343 6.548226 2.772251 1.351461 8 N 7.155197 5.003497 6.401657 4.786116 2.189776 9 N 9.352502 12.864606 15.806808 9.567037 11.116591 10 C 3.860806 2.898425 5.674068 1.406057 2.478974 11 C 2.833094 3.089699 6.369806 2.393017 3.841149 12 C 3.671438 2.970286 6.386005 2.407819 1.449871 13 C 5.017447 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080398 6.380229 2.823361 5.029360 15 C 1.749877 4.146304 7.840275 3.023487 4.307277 16 C 5.229536 1.352045 3.591979 3.738472 3.485140 17 C 6.259288 3.616167 3.612980 2.747032 3.659568 18 C 2.537944 6.261112 9.980392 4.400902 5.661271 19 C 6.536943 2.333921 2.345315 4.868746 4.524509 20 C 7.405376 4.111147 2.355579 4.136391 4.660826 21 C 5.958083 3.845183 6.111470 4.205526 1.341979 22 C 1.711924 6.009368 10.154635 5.139854 5.872813 23 C 7.497990 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642538 11.141738 5.201626 6.621352 25 C 7.071411 5.396974 6.623922 4.017144 2.090296 26 C 4.702046 8.717045 12.437487 6.550281 7.702287 27 C 4.977347 8.090300 11.097392 4.952549 6.762189 28 C 6.077174 9.997012 13.545303 7.479244 8.732927 29 C 6.294783 9.453532 12.320273 6.121624 7.912594 30 C 6.766916 10.333557 13.497438 7.299394 8.831799 31 C 8.191441 11.725231 14.758623 8.526352 10.072664 32 H 2.767057 2.329901 6.077166 3.305130 4.107510 33 H 3.269219 3.896045 7.443200 2.597139 2.072888 34 H 3.415757 2.314331 6.347022 3.356146 2.059650 35 H 4.385583 4.943080 6.933372 2.538685 5.199127 36 H 4.784629 3.886559 5.443219 3.111490 5.176060 37 H 3.822173 4.584082 7.064577 3.852312 5.940668 38 H 5.207311 4.606854 6.389661 0.977365 2.436769 39 H 6.469596 4.494351 4.497689 2.325363 3.850861 40 H 6.938569 2.570315 2.609957 5.841488 5.229471 41 H 8.361059 5.195079 2.599193 4.755796 5.453327 42 H 5.865779 3.476938 6.140079 4.881744 2.131562 43 H 2.446002 6.819833 11.113938 6.185411 6.699316 44 H 8.004495 6.397764 7.120049 4.610582 3.131596 45 H 4.432601 8.676060 12.666079 7.030031 7.904565 46 H 4.910278 7.487846 10.185501 4.056488 6.159703 47 H 6.775008 10.844621 14.532165 8.507381 9.611213 48 H 7.118728 9.942377 12.448749 6.294276 8.255125 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963203 2.254247 0.000000 9 N 7.613809 10.723500 12.710825 0.000000 10 C 3.236540 2.974447 4.501666 10.401269 0.000000 11 C 2.497332 4.452030 5.944730 10.054388 1.562104 12 C 3.589695 2.429042 3.609086 10.457782 1.547261 13 C 4.676625 3.424643 4.417047 11.843407 1.535092 14 C 3.025817 5.383726 7.030215 10.099181 2.554001 15 C 1.299097 4.887217 6.495684 8.873774 2.558902 16 C 5.525704 4.317964 4.703919 12.941591 2.577641 17 C 5.505032 3.702883 4.731618 12.238688 2.548810 18 C 1.377645 5.990289 7.755328 6.865801 4.445026 19 C 6.856087 5.240375 5.256578 14.238113 3.867873 20 C 6.840064 4.732483 5.278711 13.591603 3.844896 21 C 6.059753 2.198949 1.324539 12.302155 3.606847 22 C 2.315221 6.470643 7.940409 7.774368 4.816261 23 C 7.400059 5.387960 5.502782 14.510737 4.332961 24 C 2.454968 6.712608 8.607651 5.395741 5.558479 25 C 6.399527 1.323683 1.353564 11.759100 4.127520 26 C 3.746240 7.842303 9.618789 4.833165 6.829454 27 C 2.831110 6.586731 8.665008 4.833638 5.645484 28 C 4.880872 8.714079 10.557184 3.511223 7.934480 29 C 4.216776 7.598410 9.692273 3.511351 6.936944 30 C 5.074220 8.609398 10.595666 2.591959 7.986463 31 C 6.468755 9.746068 11.737791 1.163423 9.305580 32 H 3.329288 4.966464 6.102478 10.940599 2.143339 33 H 2.970875 2.734715 4.159712 9.485886 2.161044 34 H 4.074953 3.303581 3.919787 11.141789 2.194439 35 H 2.799475 5.293837 7.179044 9.319718 2.834256 36 H 4.064362 5.510667 6.987081 11.066635 2.768444 37 H 3.256430 6.387342 7.988726 10.133141 3.502421 38 H 3.794137 1.917406 4.051978 9.748896 1.934171 39 H 5.280017 3.544844 4.959312 11.540128 2.710778 40 H 7.586878 6.078509 5.815604 15.075757 4.730490 41 H 7.581916 5.305505 5.861630 14.001759 4.714330 42 H 6.413338 3.228129 2.153287 12.907883 4.017078 43 H 3.359356 7.332396 8.683945 7.746086 5.836163 44 H 7.100671 2.103225 2.150503 11.919425 4.961067 45 H 4.111277 8.209108 9.820449 5.633535 7.105718 46 H 2.449962 5.903500 8.063448 5.652171 4.887452 47 H 5.847373 9.634320 11.394650 3.494536 8.903715 48 H 4.845007 7.780095 9.937871 3.494976 7.277216 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911166 3.876479 2.488192 0.000000 16 C 3.157575 3.105572 1.395996 3.814229 4.491225 17 C 3.575019 3.638151 1.397087 3.635118 4.922970 18 C 3.676289 4.458226 5.915309 4.280840 2.221034 19 C 4.438829 4.407616 2.451930 4.833929 5.829795 20 C 4.749409 4.804531 2.442796 4.687765 6.176058 21 C 4.910132 2.533954 3.634700 6.129181 5.439538 22 C 3.914201 4.586033 6.197377 4.758098 2.438752 23 C 5.074187 5.089012 2.797976 5.178122 6.532587 24 C 4.943060 5.585571 7.055357 5.333669 3.585250 25 C 5.644481 3.479058 4.239463 6.575313 6.147464 26 C 6.174474 6.688128 8.337483 6.627314 4.732189 27 C 5.224460 5.883656 7.089669 5.357402 4.124229 28 C 7.366643 7.826824 9.445976 7.699144 5.980002 29 C 6.587404 7.148885 8.359992 6.632353 5.509922 30 C 7.549448 8.033886 9.461555 7.706461 6.310487 31 C 8.923878 9.358660 10.762287 9.011565 7.720853 32 H 1.094130 2.814619 2.635025 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150476 2.578135 34 H 2.768255 1.089811 2.828833 4.236813 3.134412 35 H 2.167635 4.191542 3.542468 1.090975 2.748544 36 H 2.172163 4.239763 2.695892 1.092971 3.443100 37 H 2.164129 4.703096 4.011526 1.093110 2.718943 38 H 3.223022 2.410623 2.732647 3.787764 3.751628 39 H 3.767402 3.870588 2.131180 3.654899 4.951987 40 H 5.147714 5.092922 3.427759 5.606974 6.468849 41 H 5.634106 5.711052 3.427801 5.397405 7.034235 42 H 5.103433 2.873430 3.944154 6.408334 5.626683 43 H 4.947906 5.465520 7.199471 5.797009 3.498508 44 H 6.490803 4.462114 5.036965 7.289720 6.982594 45 H 6.362566 6.831329 8.593180 6.950238 4.863819 46 H 4.571838 5.323726 6.261035 4.574956 3.717464 47 H 8.306028 8.709570 10.421873 8.682990 6.876284 48 H 7.049864 7.605440 8.620340 6.947954 6.140164 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.648436 6.826401 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161142 2.425675 0.000000 21 C 3.782933 4.308991 6.828973 4.544742 4.997707 22 C 6.662961 7.301155 1.373800 8.015925 8.567421 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810369 1.470278 9.276803 9.178487 25 C 4.912879 4.341652 7.251662 5.585748 5.076136 26 C 9.126845 9.157718 2.511187 10.493873 10.524513 27 C 8.144144 7.609838 2.482894 9.442507 8.977657 28 C 10.326890 10.156523 3.780587 11.685764 11.535617 29 C 9.465743 8.779387 3.762907 10.747325 10.137036 30 C 10.484857 9.992780 4.273870 11.806916 11.365637 31 C 11.831729 11.212138 5.702387 13.139249 12.575125 32 H 2.737901 3.859545 4.307549 3.970049 4.827129 33 H 4.140080 4.492505 3.633505 5.471902 5.749080 34 H 2.893321 4.121861 4.800229 4.169340 5.116345 35 H 4.550029 3.846063 4.098699 5.568042 4.993862 36 H 3.346541 3.010268 5.347817 4.128549 3.849190 37 H 4.527173 4.637219 4.296705 5.489207 5.580193 38 H 4.022756 2.899186 4.939520 5.077401 4.219927 39 H 3.352852 1.084094 6.620395 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929920 3.401703 1.084157 42 H 3.716398 4.803319 7.103954 4.406805 5.371752 43 H 7.581773 8.340965 2.220628 8.923805 9.593775 44 H 5.799094 4.891733 7.954054 6.368637 5.532796 45 H 9.238768 9.539153 2.745818 10.610320 10.881935 46 H 7.395930 6.665441 2.671193 8.646806 8.018360 47 H 11.250383 11.179484 4.655669 12.619067 12.558304 48 H 9.814922 8.872354 4.630205 11.040506 10.195014 21 22 23 24 25 21 C 0.000000 22 C 6.876611 0.000000 23 C 5.078416 8.855038 0.000000 24 C 7.826003 2.538495 9.812605 0.000000 25 C 2.091106 7.662508 5.632848 7.949315 0.000000 26 C 8.828352 3.025228 11.105827 1.403814 9.022464 27 C 8.041667 3.778206 9.786013 1.403238 7.817484 28 C 9.876066 4.409233 12.213810 2.425990 9.857231 29 C 9.176732 4.960037 11.021622 2.426899 8.762436 30 C 10.039335 5.218964 12.181374 2.803782 9.743164 31 C 11.268944 6.623841 13.453305 4.232318 10.823941 32 H 4.950251 4.211135 4.844957 5.688421 6.038124 33 H 3.197897 3.824619 6.131945 4.666665 3.871361 34 H 2.646680 4.615618 5.107841 6.067935 4.137770 35 H 6.411164 4.871917 5.726671 4.901806 6.528289 36 H 6.153649 5.781693 4.315400 6.398610 6.582579 37 H 7.009778 4.634401 5.932520 5.354976 7.593358 38 H 3.677005 5.670894 5.123909 5.636899 3.138653 39 H 4.687390 7.285907 3.372849 7.435460 4.275814 40 H 5.059317 8.515692 2.162760 9.990762 6.337120 41 H 5.779089 9.440017 2.145572 9.850996 5.538656 42 H 1.081144 6.945232 5.176480 8.215603 3.150729 43 H 7.614827 1.080596 9.826466 2.948714 8.471001 44 H 3.136870 8.480015 6.223228 8.510767 1.081498 45 H 8.942232 2.727339 11.341529 2.165877 9.362173 46 H 7.480048 4.044900 8.891504 2.147419 7.156169 47 H 10.703376 5.067719 13.198240 3.408812 10.743100 48 H 9.535148 5.902241 11.182603 3.410022 8.902002 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810508 6.141466 8.078548 7.521071 8.394647 33 H 5.707837 5.028379 6.822301 6.262871 7.067332 34 H 7.065950 6.564341 8.294419 7.870227 8.655773 35 H 6.256916 4.668123 7.194377 5.858242 7.028498 36 H 7.707927 6.349578 8.765033 7.592237 8.719509 37 H 6.543209 5.512403 7.634184 6.767513 7.736768 38 H 6.934099 5.335542 7.797943 6.411043 7.574427 39 H 8.812252 7.056665 9.703349 8.133909 9.406246 40 H 11.149373 10.264022 12.389960 11.596279 12.600463 41 H 11.223364 9.518560 12.161473 10.600395 11.882910 42 H 9.150855 8.588472 10.278258 9.779195 10.570105 43 H 2.916667 4.325235 4.253685 5.325341 5.300318 44 H 9.581207 8.231498 10.303915 9.056212 10.066740 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875124 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794842 0.000000 33 H 8.387494 3.251309 0.000000 34 H 10.019281 2.606013 1.778810 0.000000 35 H 8.269345 3.059450 4.267536 4.749928 0.000000 36 H 9.998157 2.496627 4.717013 4.526613 1.776005 37 H 9.044174 2.473663 4.855104 4.877537 1.774104 38 H 8.744764 4.034321 2.601602 3.461029 3.493567 39 H 10.556982 4.320247 4.530259 4.581016 3.546733 40 H 13.959462 4.494255 6.149638 4.650774 6.436865 41 H 13.029554 5.807202 6.601971 6.115738 5.556082 42 H 11.845474 4.914979 3.579814 2.546501 6.846855 43 H 6.634567 5.142895 4.666857 5.398403 5.927474 44 H 11.051115 6.969049 4.766481 5.190001 7.122777 45 H 4.580784 6.844822 5.863025 7.048764 6.739155 46 H 4.596370 5.574223 4.595131 6.095001 3.779643 47 H 2.676302 8.956380 7.684000 9.112599 8.223868 48 H 2.676193 8.049179 6.786354 8.418548 6.057675 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990862 4.822593 0.000000 39 H 3.172995 4.713254 2.411308 0.000000 40 H 4.929347 6.131457 6.056193 4.951083 0.000000 41 H 4.522244 6.289252 4.767689 2.498410 4.300650 42 H 6.420084 7.187054 4.508349 5.357652 4.703175 43 H 6.815523 5.592643 6.667338 8.347184 9.355409 44 H 7.266683 8.339095 3.662642 4.659945 7.155282 45 H 8.033987 6.786226 7.429811 9.305681 11.177163 46 H 5.498449 4.863114 4.476469 6.057174 9.519953 47 H 9.759758 8.564896 8.809339 10.753028 13.285356 48 H 7.824511 7.156688 6.530163 8.121861 11.946813 41 42 43 44 45 41 H 0.000000 42 H 6.242913 0.000000 43 H 10.485544 7.610376 0.000000 44 H 5.806050 4.167960 9.290778 0.000000 45 H 11.653401 9.142698 2.248899 10.002527 0.000000 46 H 8.511237 8.086964 4.799167 7.547138 4.298550 47 H 13.206587 11.058586 4.699847 11.195186 2.451375 48 H 10.553556 10.223917 6.348142 9.081491 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741632 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795377331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2589 174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000716 -0.000003073 -0.000002119 2 9 0.000000311 -0.000002325 -0.000000713 3 9 -0.000000135 0.000001458 -0.000000254 4 8 -0.000000250 0.000001564 0.000000604 5 7 0.000000096 -0.000000852 0.000002512 6 7 0.000000124 -0.000000159 -0.000001655 7 7 -0.000000366 0.000000240 0.000004146 8 7 -0.000000457 -0.000000789 0.000005301 9 7 -0.000000275 0.000002392 0.000000011 10 6 -0.000000040 0.000000232 0.000000092 11 6 0.000000125 -0.000000458 -0.000001743 12 6 0.000000030 -0.000001199 0.000001372 13 6 -0.000000006 0.000000376 0.000000084 14 6 -0.000000066 0.000001101 -0.000002837 15 6 -0.000000158 -0.000001109 -0.000001467 16 6 0.000000104 -0.000000706 -0.000000620 17 6 -0.000000263 0.000002010 0.000000313 18 6 0.000000350 -0.000001359 -0.000000989 19 6 0.000000016 -0.000000459 -0.000000567 20 6 -0.000000241 0.000002389 0.000000264 21 6 0.000000372 -0.000002208 0.000003926 22 6 0.000000231 -0.000002798 -0.000001884 23 6 -0.000000132 0.000001104 -0.000000100 24 6 0.000000077 -0.000000486 -0.000001091 25 6 0.000000219 0.000000025 0.000004925 26 6 0.000000373 -0.000001367 -0.000001233 27 6 -0.000000166 0.000001241 -0.000000774 28 6 0.000000105 -0.000000664 -0.000001059 29 6 -0.000000045 0.000002056 -0.000000517 30 6 -0.000000091 0.000000980 -0.000000401 31 6 -0.000000255 0.000001742 -0.000000218 32 1 0.000000236 -0.000001348 -0.000002149 33 1 0.000000084 -0.000001526 0.000001441 34 1 0.000000295 -0.000002502 0.000000864 35 1 -0.000000145 0.000002071 -0.000002474 36 1 -0.000000078 0.000001583 -0.000002920 37 1 0.000000063 0.000000711 -0.000004102 38 1 -0.000000183 0.000001487 0.000001789 39 1 -0.000000402 0.000002951 0.000000646 40 1 0.000000199 -0.000001417 -0.000000858 41 1 -0.000000429 0.000003599 0.000000511 42 1 0.000000183 -0.000003042 0.000003492 43 1 0.000000420 -0.000003831 -0.000002106 44 1 -0.000000385 0.000001299 0.000006027 45 1 0.000000355 -0.000002708 -0.000001596 46 1 -0.000000256 0.000001937 -0.000000698 47 1 0.000000144 -0.000001402 -0.000001066 48 1 -0.000000403 0.000003243 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006027 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000073 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= 3.68D-11 DEPred=-1.71D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.38465119D-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: 0.27133 0.72867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004802 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 0.00000 2.64956 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.098002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751864 -1.712745 2.562044 2 9 0 -3.569340 -1.145709 1.730542 3 9 0 -7.009927 -1.112704 -1.440152 4 8 0 -0.873819 0.292684 -1.257341 5 7 0 -2.132545 2.040583 0.733023 6 7 0 1.550750 -1.017049 0.228916 7 7 0 -1.825363 2.744007 -0.379308 8 7 0 -3.487069 3.761023 0.754730 9 7 0 8.663323 0.924570 -1.671474 10 6 0 -1.561680 -0.208910 -0.138302 11 6 0 -0.886406 -1.561313 0.255626 12 6 0 -1.439510 0.801494 1.027106 13 6 0 -3.038335 -0.457155 -0.476493 14 6 0 -0.805050 -2.512142 -0.941763 15 6 0 0.478815 -1.382264 0.865490 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519369 -0.240502 -1.770139 18 6 0 2.652604 -0.967584 1.054371 19 6 0 -5.304030 -1.136668 0.169146 20 6 0 -4.850828 -0.454916 -2.114211 21 6 0 -3.124108 2.658674 1.393079 22 6 0 2.404558 -1.314522 2.360293 23 6 0 -5.722128 -0.899984 -1.132107 24 6 0 3.949582 -0.565402 0.490619 25 6 0 -2.667968 3.763304 -0.322861 26 6 0 5.112967 -0.515774 1.274688 27 6 0 4.036586 -0.219782 -0.866604 28 6 0 6.325362 -0.133855 0.724849 29 6 0 5.244021 0.163735 -1.428398 30 6 0 6.398411 0.209069 -0.633936 31 6 0 7.646698 0.603409 -1.205769 32 1 0 -1.526328 -2.011777 1.020283 33 1 0 -0.381732 1.026948 1.184757 34 1 0 -1.860907 0.400206 1.948562 35 1 0 -0.152379 -2.098507 -1.711928 36 1 0 -1.796676 -2.676626 -1.370958 37 1 0 -0.403214 -3.478145 -0.625131 38 1 0 -1.073605 1.247766 -1.313419 39 1 0 -2.815789 0.099178 -2.521706 40 1 0 -5.988854 -1.485950 0.932604 41 1 0 -5.210566 -0.283220 -3.122430 42 1 0 -3.537346 2.281087 2.318031 43 1 0 3.087667 -1.359759 3.196358 44 1 0 -2.682478 4.530206 -1.085284 45 1 0 5.078428 -0.778152 2.326774 46 1 0 3.139428 -0.256369 -1.473957 47 1 0 7.217681 -0.099616 1.340658 48 1 0 5.299222 0.428874 -2.478915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436860 0.000000 3 F 8.753458 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074703 3.634815 6.201191 2.932762 0.000000 6 N 2.562362 5.337299 8.722393 3.130957 4.813512 7 N 5.929275 4.756345 6.548230 2.772250 1.351461 8 N 7.155213 5.003499 6.401661 4.786114 2.189777 9 N 9.352502 12.864595 15.806795 9.567019 11.116558 10 C 3.860813 2.898425 5.674068 1.406057 2.478974 11 C 2.833094 3.089698 6.369805 2.393017 3.841149 12 C 3.671451 2.970286 6.386005 2.407819 1.449871 13 C 5.017452 2.372146 4.139073 2.420148 2.919260 14 C 3.916590 4.080398 6.380228 2.823361 5.029360 15 C 1.749877 4.146303 7.840275 3.023488 4.307277 16 C 5.229541 1.352045 3.591979 3.738472 3.485142 17 C 6.259292 3.616167 3.612980 2.747032 3.659569 18 C 2.537943 6.261112 9.980391 4.400902 5.661270 19 C 6.536947 2.333921 2.345315 4.868746 4.524511 20 C 7.405380 4.111147 2.355579 4.136391 4.660828 21 C 5.958099 3.845184 6.111471 4.205525 1.341979 22 C 1.711924 6.009371 10.154637 5.139858 5.872822 23 C 7.497993 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642535 11.141735 5.201621 6.621343 25 C 7.071425 5.396976 6.623926 4.017143 2.090296 26 C 4.702047 8.717057 12.437494 6.550296 7.702325 27 C 4.977346 8.090279 11.097375 4.952512 6.762118 28 C 6.077175 9.997019 13.545306 7.479252 8.732951 29 C 6.294782 9.453511 12.320254 6.121588 7.912523 30 C 6.766916 10.333549 13.497429 7.299380 8.831774 31 C 8.191442 11.725222 14.758612 8.526336 10.072634 32 H 2.767057 2.329900 6.077164 3.305130 4.107510 33 H 3.269232 3.896045 7.443200 2.597140 2.072888 34 H 3.415771 2.314331 6.347022 3.356147 2.059651 35 H 4.385579 4.943080 6.933371 2.538684 5.199126 36 H 4.784624 3.886559 5.443218 3.111490 5.176060 37 H 3.822163 4.584082 7.064576 3.852312 5.940668 38 H 5.207320 4.606855 6.389663 0.977365 2.436768 39 H 6.469600 4.494351 4.497689 2.325363 3.850861 40 H 6.938573 2.570315 2.609957 5.841488 5.229473 41 H 8.361062 5.195079 2.599193 4.755796 5.453328 42 H 5.865796 3.476938 6.140079 4.881743 2.131562 43 H 2.446002 6.819836 11.113940 6.185415 6.699325 44 H 8.004508 6.397767 7.120055 4.610581 3.131596 45 H 4.432604 8.676087 12.666096 7.030065 7.904647 46 H 4.910275 7.487811 10.185473 4.056419 6.159582 47 H 6.775010 10.844637 14.532174 8.507401 9.611264 48 H 7.118727 9.942345 12.448720 6.294221 8.255017 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613807 10.723460 12.710781 0.000000 10 C 3.236536 2.974446 4.501666 10.401254 0.000000 11 C 2.497332 4.452029 5.944730 10.054385 1.562104 12 C 3.589688 2.429042 3.609086 10.457759 1.547261 13 C 4.676622 3.424644 4.417047 11.843393 1.535092 14 C 3.025820 5.383726 7.030215 10.099186 2.554001 15 C 1.299097 4.887216 6.495684 8.873773 2.558902 16 C 5.525702 4.317967 4.703920 12.941579 2.577641 17 C 5.505030 3.702885 4.731618 12.238673 2.548810 18 C 1.377645 5.990287 7.755327 6.865801 4.445025 19 C 6.856084 5.240379 5.256581 14.238102 3.867873 20 C 6.840061 4.732487 5.278712 13.591588 3.844896 21 C 6.059745 2.198949 1.324539 12.302119 3.606847 22 C 2.315221 6.470650 7.940419 7.774369 4.816265 23 C 7.400057 5.387964 5.502784 14.510724 4.332961 24 C 2.454968 6.712597 8.607641 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759054 4.127520 26 C 3.746239 7.842341 9.618834 4.833165 6.829468 27 C 2.831109 6.586650 8.664925 4.833638 5.645453 28 C 4.880871 8.714102 10.557214 3.511223 7.934488 29 C 4.216774 7.598328 9.692185 3.511351 6.936914 30 C 5.074218 8.609368 10.595635 2.591959 7.986452 31 C 6.468754 9.746032 11.737753 1.163423 9.305567 32 H 3.329289 4.966464 6.102479 10.940599 2.143339 33 H 2.970866 2.734715 4.159712 9.485861 2.161044 34 H 4.074948 3.303581 3.919787 11.141770 2.194439 35 H 2.799478 5.293836 7.179043 9.319723 2.834256 36 H 4.064364 5.510667 6.987081 11.066640 2.768445 37 H 3.256435 6.387341 7.988726 10.133155 3.502421 38 H 3.794130 1.917405 4.051976 9.748869 1.934172 39 H 5.280014 3.544846 4.959311 11.540112 2.710778 40 H 7.586876 6.078512 5.815608 15.075746 4.730490 41 H 7.581914 5.305508 5.861631 14.001744 4.714329 42 H 6.413332 3.228129 2.153287 12.907851 4.017077 43 H 3.359356 7.332404 8.683956 7.746088 5.836166 44 H 7.100661 2.103225 2.150503 11.919373 4.961067 45 H 4.111276 8.209191 9.820549 5.633535 7.105750 46 H 2.449961 5.903361 8.063309 5.652172 4.887397 47 H 5.847372 9.634372 11.394714 3.494535 8.903733 48 H 4.845006 7.779968 9.937736 3.494976 7.277171 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911166 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638151 1.397087 3.635118 4.922970 18 C 3.676289 4.458226 5.915308 4.280839 2.221034 19 C 4.438829 4.407616 2.451930 4.833929 5.829795 20 C 4.749408 4.804532 2.442796 4.687764 6.176057 21 C 4.910132 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586041 6.197380 4.758094 2.438752 23 C 5.074186 5.089012 2.797976 5.178121 6.532586 24 C 4.943060 5.585565 7.055353 5.333671 3.585249 25 C 5.644480 3.479058 4.239464 6.575312 6.147463 26 C 6.174473 6.688158 8.337494 6.627298 4.732189 27 C 5.224458 5.883602 7.089644 5.357426 4.124227 28 C 7.366641 7.826843 9.445982 7.699131 5.980001 29 C 6.587401 7.148833 8.359967 6.632374 5.509920 30 C 7.549446 8.033868 9.461545 7.706465 6.310486 31 C 8.923875 9.358640 10.762275 9.011570 7.720852 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134413 35 H 2.167635 4.191541 3.542468 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718942 38 H 3.223022 2.410623 2.732648 3.787764 3.751628 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147714 5.092923 3.427759 5.606973 6.468848 41 H 5.634105 5.711052 3.427801 5.397404 7.034235 42 H 5.103433 2.873430 3.944153 6.408334 5.626683 43 H 4.947907 5.465528 7.199474 5.797006 3.498508 44 H 6.490803 4.462114 5.036967 7.289719 6.982593 45 H 6.362566 6.831393 8.593206 6.950207 4.863820 46 H 4.571835 5.323633 6.260991 4.575003 3.717461 47 H 8.306027 8.709608 10.421888 8.682969 6.876284 48 H 7.049862 7.605363 8.620302 6.947989 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826401 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782934 4.308990 6.828973 4.544743 4.997708 22 C 6.662963 7.301157 1.373800 8.015927 8.567423 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810365 1.470278 9.276800 9.178483 25 C 4.912882 4.341654 7.251659 5.585752 5.076139 26 C 9.126856 9.157727 2.511187 10.493882 10.524521 27 C 8.144122 7.609814 2.482893 9.442488 8.977635 28 C 10.326896 10.156528 3.780587 11.685769 11.535621 29 C 9.465721 8.779361 3.762906 10.747305 10.137013 30 C 10.484848 9.992769 4.273870 11.806908 11.365626 31 C 11.831719 11.212124 5.702387 13.139239 12.575112 32 H 2.737900 3.859544 4.307549 3.970048 4.827128 33 H 4.140080 4.492505 3.633504 5.471903 5.749080 34 H 2.893320 4.121861 4.800230 4.169340 5.116344 35 H 4.550028 3.846062 4.098698 5.568041 4.993861 36 H 3.346542 3.010268 5.347816 4.128549 3.849189 37 H 4.527173 4.637219 4.296704 5.489207 5.580192 38 H 4.022757 2.899188 4.939518 5.077403 4.219929 39 H 3.352852 1.084094 6.620395 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083443 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716398 4.803318 7.103955 4.406805 5.371751 43 H 7.581776 8.340967 2.220628 8.923808 9.593778 44 H 5.799097 4.891735 7.954051 6.368642 5.532800 45 H 9.238792 9.539176 2.745818 10.610341 10.881955 46 H 7.395893 6.665400 2.671192 8.646774 8.018325 47 H 11.250397 11.179497 4.655669 12.619079 12.558314 48 H 9.814889 8.872315 4.630204 11.040475 10.194979 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078417 8.855040 0.000000 24 C 7.825994 2.538496 9.812602 0.000000 25 C 2.091106 7.662517 5.632852 7.949303 0.000000 26 C 8.828394 3.025230 11.105835 1.403814 9.022507 27 C 8.041593 3.778206 9.785993 1.403238 7.817397 28 C 9.876094 4.409235 12.213814 2.425990 9.857258 29 C 9.176656 4.960038 11.021601 2.426899 8.762344 30 C 10.039309 5.218965 12.181364 2.803782 9.743131 31 C 11.268912 6.623842 13.453293 4.232318 10.823899 32 H 4.950251 4.211135 4.844956 5.688422 6.038125 33 H 3.197898 3.824628 6.131945 4.666657 3.871361 34 H 2.646680 4.615626 5.107841 6.067930 4.137771 35 H 6.411163 4.871914 5.726670 4.901807 6.528287 36 H 6.153649 5.781690 4.315399 6.398611 6.582580 37 H 7.009778 4.634394 5.932519 5.354979 7.593357 38 H 3.677003 5.670899 5.123911 5.636891 3.138651 39 H 4.687389 7.285910 3.372849 7.435456 4.275815 40 H 5.059319 8.515694 2.162760 9.990759 6.337124 41 H 5.779089 9.440018 2.145572 9.850992 5.538659 42 H 1.081144 6.945244 5.176479 8.215596 3.150730 43 H 7.614838 1.080596 9.826468 2.948715 8.471010 44 H 3.136870 8.480023 6.223233 8.510753 1.081498 45 H 8.942324 2.727343 11.341548 2.165877 9.362268 46 H 7.479924 4.044898 8.891472 2.147419 7.156022 47 H 10.703434 5.067722 13.198250 3.408812 10.743161 48 H 9.535032 5.902241 11.182571 3.410022 8.901860 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141467 8.078547 7.521072 8.394647 33 H 5.707872 5.028316 6.822323 6.262812 7.067313 34 H 7.065978 6.564295 8.294438 7.870183 8.655759 35 H 6.256900 4.668149 7.194364 5.858264 7.028501 36 H 7.707912 6.349599 8.765021 7.592257 8.719512 37 H 6.543181 5.512446 7.634164 6.767554 7.736778 38 H 6.934122 5.335485 7.797957 6.410986 7.574406 39 H 8.812261 7.056638 9.703353 8.133881 9.406234 40 H 11.149381 10.264005 12.389965 11.596261 12.600455 41 H 11.223371 9.518540 12.161476 10.600372 11.882899 42 H 9.150897 8.588405 10.278287 9.779126 10.570082 43 H 2.916671 4.325234 4.253689 5.325341 5.300320 44 H 9.581250 8.231406 10.303943 9.056113 10.066702 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387472 3.251308 0.000000 34 H 10.019263 2.606013 1.778810 0.000000 35 H 8.269350 3.059450 4.267535 4.749928 0.000000 36 H 9.998161 2.496627 4.717013 4.526614 1.776005 37 H 9.044186 2.473664 4.855103 4.877538 1.774104 38 H 8.744739 4.034321 2.601602 3.461029 3.493567 39 H 10.556967 4.320246 4.530260 4.581016 3.546733 40 H 13.959453 4.494254 6.149639 4.650774 6.436864 41 H 13.029540 5.807201 6.601972 6.115737 5.556081 42 H 11.845446 4.914980 3.579815 2.546501 6.846854 43 H 6.634569 5.142896 4.666865 5.398412 5.927471 44 H 11.051069 6.969049 4.766481 5.190001 7.122775 45 H 4.580783 6.844820 5.863100 7.048826 6.739124 46 H 4.596370 5.574225 4.595023 6.094923 3.779695 47 H 2.676302 8.956378 7.684044 9.112636 8.223846 48 H 2.676193 8.049181 6.786267 8.418481 6.057712 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990863 4.822593 0.000000 39 H 3.172994 4.713253 2.411310 0.000000 40 H 4.929347 6.131457 6.056194 4.951083 0.000000 41 H 4.522243 6.289251 4.767691 2.498410 4.300650 42 H 6.420084 7.187054 4.508348 5.357650 4.703176 43 H 6.815520 5.592637 6.667342 8.347187 9.355412 44 H 7.266683 8.339094 3.662640 4.659946 7.155287 45 H 8.033959 6.786170 7.429863 9.305704 11.177183 46 H 5.498489 4.863194 4.476366 6.057128 9.519924 47 H 9.759738 8.564860 8.809370 10.753041 13.285368 48 H 7.824543 7.156751 6.530076 8.121818 11.946785 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485546 7.610388 0.000000 44 H 5.806054 4.167960 9.290787 0.000000 45 H 11.653419 9.142789 2.248905 10.002624 0.000000 46 H 8.511203 8.086852 4.799165 7.546984 4.298550 47 H 13.206596 11.058644 4.699851 11.195249 2.451375 48 H 10.553522 10.223811 6.348142 9.081336 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799528838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 3034 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3640 227. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000523 -0.000003129 -0.000002120 2 9 0.000000269 -0.000002299 -0.000000819 3 9 -0.000000219 0.000001448 -0.000000272 4 8 -0.000000231 0.000001527 0.000000627 5 7 -0.000000086 -0.000000805 0.000002786 6 7 0.000000042 -0.000000237 -0.000001456 7 7 -0.000000269 0.000000286 0.000003987 8 7 -0.000000318 -0.000000977 0.000005410 9 7 -0.000000277 0.000002382 0.000000014 10 6 -0.000000092 0.000000149 0.000000085 11 6 0.000000126 -0.000000419 -0.000001689 12 6 0.000000079 -0.000001272 0.000001337 13 6 -0.000000105 0.000000387 -0.000000000 14 6 -0.000000042 0.000001105 -0.000002862 15 6 0.000000061 -0.000001078 -0.000001601 16 6 0.000000229 -0.000000710 -0.000000515 17 6 -0.000000186 0.000002006 0.000000424 18 6 0.000000285 -0.000001242 -0.000001343 19 6 0.000000071 -0.000000470 -0.000000477 20 6 -0.000000226 0.000002405 0.000000205 21 6 0.000000320 -0.000002176 0.000003890 22 6 0.000000314 -0.000002828 -0.000001810 23 6 -0.000000133 0.000001119 -0.000000144 24 6 0.000000098 -0.000000450 -0.000001168 25 6 0.000000122 0.000000143 0.000004871 26 6 0.000000232 -0.000001381 -0.000001205 27 6 -0.000000104 0.000001210 -0.000000742 28 6 0.000000110 -0.000000651 -0.000000932 29 6 -0.000000191 0.000001953 -0.000000473 30 6 -0.000000144 0.000001013 -0.000000563 31 6 -0.000000178 0.000001777 -0.000000241 32 1 0.000000249 -0.000001338 -0.000002153 33 1 0.000000100 -0.000001513 0.000001444 34 1 0.000000291 -0.000002489 0.000000848 35 1 -0.000000163 0.000002062 -0.000002449 36 1 -0.000000064 0.000001587 -0.000002912 37 1 0.000000056 0.000000720 -0.000004109 38 1 -0.000000205 0.000001510 0.000001783 39 1 -0.000000398 0.000002959 0.000000645 40 1 0.000000181 -0.000001426 -0.000000851 41 1 -0.000000447 0.000003602 0.000000504 42 1 0.000000223 -0.000002999 0.000003410 43 1 0.000000497 -0.000003830 -0.000002018 44 1 -0.000000374 0.000001275 0.000006042 45 1 0.000000363 -0.000002671 -0.000001584 46 1 -0.000000206 0.000001911 -0.000000668 47 1 0.000000196 -0.000001371 -0.000001031 48 1 -0.000000379 0.000003226 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000040 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 DE= 2.68D-11 DEPred=-4.10D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.69514979D-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: 0.70651 0.29349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002629 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 3.30679 -0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D104 -3.14035 0.00000 -0.00000 0.00000 -0.00000 -3.14035 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D111 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 D112 -0.00079 -0.00000 0.00000 -0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.299738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712713 2.562049 2 9 0 -3.569345 -1.145726 1.730532 3 9 0 -7.009918 -1.112718 -1.440177 4 8 0 -0.873818 0.292704 -1.257328 5 7 0 -2.132565 2.040583 0.733041 6 7 0 1.550755 -1.017042 0.228914 7 7 0 -1.825380 2.744018 -0.379282 8 7 0 -3.487101 3.761014 0.754752 9 7 0 8.663341 0.924516 -1.671493 10 6 0 -1.561683 -0.208900 -0.138296 11 6 0 -0.886402 -1.561302 0.255627 12 6 0 -1.439524 0.801497 1.027120 13 6 0 -3.038334 -0.457152 -0.476495 14 6 0 -0.805042 -2.512126 -0.941766 15 6 0 0.478818 -1.382249 0.865491 16 6 0 -3.969024 -0.908911 0.460807 17 6 0 -3.519363 -0.240491 -1.770141 18 6 0 2.652608 -0.967571 1.054370 19 6 0 -5.304028 -1.136684 0.169129 20 6 0 -4.850819 -0.454910 -2.114221 21 6 0 -3.124137 2.658662 1.393095 22 6 0 2.404560 -1.314494 2.360296 23 6 0 -5.722121 -0.899992 -1.132125 24 6 0 3.949588 -0.565400 0.490615 25 6 0 -2.667993 3.763309 -0.322834 26 6 0 5.112969 -0.515748 1.274689 27 6 0 4.036600 -0.219817 -0.866617 28 6 0 6.325366 -0.133843 0.724846 29 6 0 5.244037 0.163685 -1.428415 30 6 0 6.398423 0.209043 -0.633948 31 6 0 7.646712 0.603368 -1.205785 32 1 0 -1.526322 -2.011772 1.020283 33 1 0 -0.381748 1.026957 1.184778 34 1 0 -1.860923 0.400200 1.948571 35 1 0 -0.152374 -2.098485 -1.711930 36 1 0 -1.796668 -2.676614 -1.370960 37 1 0 -0.403199 -3.478128 -0.625138 38 1 0 -1.073608 1.247786 -1.313400 39 1 0 -2.815783 0.099199 -2.521702 40 1 0 -5.988853 -1.485975 0.932581 41 1 0 -5.210554 -0.283209 -3.122440 42 1 0 -3.537379 2.281065 2.318041 43 1 0 3.087668 -1.359725 3.196361 44 1 0 -2.682502 4.530217 -1.085251 45 1 0 5.078424 -0.778095 2.326783 46 1 0 3.139446 -0.256423 -1.473975 47 1 0 7.217682 -0.099585 1.340660 48 1 0 5.299244 0.428794 -2.478940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074686 3.634817 6.201190 2.932762 0.000000 6 N 2.562362 5.337306 8.722393 3.130959 4.813530 7 N 5.929256 4.756347 6.548232 2.772251 1.351461 8 N 7.155197 5.003499 6.401657 4.786114 2.189776 9 N 9.352502 12.864613 15.806798 9.567033 11.116608 10 C 3.860805 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671436 2.970287 6.386005 2.407820 1.449870 13 C 5.017449 2.372145 4.139073 2.420148 2.919259 14 C 3.916598 4.080392 6.380223 2.823364 5.029360 15 C 1.749877 4.146307 7.840276 3.023484 4.307278 16 C 5.229542 1.352045 3.591979 3.738471 3.485142 17 C 6.259289 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980393 4.400900 5.661283 19 C 6.536950 2.333921 2.345315 4.868746 4.524511 20 C 7.405379 4.111147 2.355579 4.136391 4.660826 21 C 5.958084 3.845184 6.111467 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139849 5.872819 23 C 7.497995 3.590214 1.341107 4.994421 5.001074 24 C 3.979020 7.642547 11.141736 5.201624 6.621367 25 C 7.071407 5.396978 6.623927 4.017143 2.090296 26 C 4.702047 8.717066 12.437494 6.550292 7.702336 27 C 4.977346 8.090296 11.097378 4.952529 6.762168 28 C 6.077175 9.997031 13.545306 7.479252 8.732972 29 C 6.294782 9.453529 12.320257 6.121606 7.912578 30 C 6.766916 10.333565 13.497431 7.299390 8.831815 31 C 8.191442 11.725239 14.758614 8.526348 10.072681 32 H 2.767059 2.329900 6.077169 3.305130 4.107509 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415760 2.314332 6.347022 3.356147 2.059651 35 H 4.385586 4.943074 6.933361 2.538686 5.199127 36 H 4.784630 3.886548 5.443210 3.111497 5.176060 37 H 3.822176 4.584077 7.064572 3.852314 5.940668 38 H 5.207304 4.606856 6.389665 0.977365 2.436768 39 H 6.469595 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570314 2.609957 5.841488 5.229473 41 H 8.361061 5.195079 2.599193 4.755796 5.453326 42 H 5.865784 3.476936 6.140072 4.881741 2.131562 43 H 2.446002 6.819843 11.113943 6.185405 6.699319 44 H 8.004489 6.397769 7.120057 4.610582 3.131596 45 H 4.432603 8.676092 12.666095 7.030053 7.904640 46 H 4.910276 7.487830 10.185478 4.056447 6.159647 47 H 6.775010 10.844646 14.532174 8.507397 9.611277 48 H 7.118727 9.942365 12.448725 6.294247 8.255087 6 7 8 9 10 6 N 0.000000 7 N 5.090557 0.000000 8 N 6.963212 2.254247 0.000000 9 N 7.613808 10.723509 12.710847 0.000000 10 C 3.236542 2.974447 4.501665 10.401270 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589706 2.429041 3.609086 10.457797 1.547261 13 C 4.676625 3.424645 4.417044 11.843404 1.535092 14 C 3.025813 5.383728 7.030213 10.099172 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525706 4.317969 4.703919 12.941592 2.577641 17 C 5.505030 3.702886 4.731614 12.238678 2.548810 18 C 1.377645 5.990294 7.755341 6.865801 4.445029 19 C 6.856088 5.240381 5.256579 14.238111 3.867873 20 C 6.840061 4.732487 5.278707 13.591591 3.844895 21 C 6.059763 2.198949 1.324540 12.302178 3.606845 22 C 2.315221 6.470641 7.940417 7.774370 4.816262 23 C 7.400058 5.387966 5.502781 14.510729 4.332961 24 C 2.454968 6.712617 8.607669 5.395741 5.558482 25 C 6.399532 1.323683 1.353564 11.759113 4.127520 26 C 3.746240 7.842346 9.618848 4.833165 6.829470 27 C 2.831110 6.586701 8.664983 4.833638 5.645471 28 C 4.880871 8.714118 10.557240 3.511223 7.934494 29 C 4.216775 7.598385 9.692253 3.511351 6.936934 30 C 5.074219 8.609407 10.595687 2.591959 7.986465 31 C 6.468754 9.746077 11.737812 1.163423 9.305582 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970888 2.734713 4.159712 9.485906 2.161044 34 H 4.074965 3.303581 3.919787 11.141808 2.194439 35 H 2.799472 5.293839 7.179042 9.319710 2.834256 36 H 4.064359 5.510672 6.987079 11.066627 2.768446 37 H 3.256422 6.387343 7.988725 10.133128 3.502421 38 H 3.794136 1.917407 4.051977 9.748893 1.934172 39 H 5.280013 3.544845 4.959305 11.540116 2.710778 40 H 7.586879 6.078515 5.815607 15.075757 4.730490 41 H 7.581912 5.305509 5.861625 14.001742 4.714329 42 H 6.413351 3.228129 2.153288 12.907911 4.017075 43 H 3.359356 7.332392 8.683951 7.746089 5.836162 44 H 7.100675 2.103225 2.150503 11.919434 4.961067 45 H 4.111277 8.209177 9.820541 5.633535 7.105745 46 H 2.449961 5.903431 8.063383 5.652172 4.887423 47 H 5.847372 9.634378 11.394731 3.494535 8.903735 48 H 4.845006 7.780044 9.937822 3.494976 7.277196 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814222 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458238 5.915311 4.280836 2.221035 19 C 4.438829 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439541 22 C 3.914202 4.586039 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943060 5.585586 7.055358 5.333663 3.585250 25 C 5.644481 3.479058 4.239464 6.575313 6.147463 26 C 6.174474 6.688168 8.337495 6.627296 4.732190 27 C 5.224458 5.883643 7.089656 5.357408 4.124228 28 C 7.366642 7.826861 9.445985 7.699127 5.980002 29 C 6.587401 7.148877 8.359980 6.632356 5.509921 30 C 7.549446 8.033901 9.461553 7.706453 6.310487 31 C 8.923876 9.358675 10.762285 9.011557 7.720852 32 H 1.094130 2.814616 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828833 4.236812 3.134418 35 H 2.167635 4.191544 3.542462 1.090975 2.748545 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606965 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103431 2.873429 3.944148 6.408329 5.626687 43 H 4.947907 5.465524 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036968 7.289722 6.982592 45 H 6.362566 6.831389 8.593203 6.950212 4.863820 46 H 4.571836 5.323686 6.261008 4.574978 3.717462 47 H 8.306027 8.709619 10.421889 8.682967 6.876285 48 H 7.049862 7.605416 8.620319 6.947965 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648441 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308985 6.828988 4.544741 4.997702 22 C 6.662967 7.301154 1.373800 8.015931 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926116 7.810366 1.470278 9.276806 9.178483 25 C 4.912883 4.341652 7.251669 5.585753 5.076138 26 C 9.126861 9.157725 2.511187 10.493886 10.524519 27 C 8.144134 7.609820 2.482894 9.442496 8.977639 28 C 10.326903 10.156527 3.780587 11.685774 11.535619 29 C 9.465734 8.779369 3.762907 10.747315 10.137017 30 C 10.484859 9.992772 4.273870 11.806916 11.365628 31 C 11.831731 11.212129 5.702387 13.139248 12.575114 32 H 2.737902 3.859548 4.307549 3.970051 4.827133 33 H 4.140081 4.492504 3.633520 5.471903 5.749080 34 H 2.893321 4.121860 4.800245 4.169340 5.116344 35 H 4.550021 3.846056 4.098696 5.568032 4.993852 36 H 3.346532 3.010269 5.347814 4.128539 3.849188 37 H 4.527169 4.637219 4.296697 5.489202 5.580192 38 H 4.022759 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716394 4.803311 7.103974 4.406799 5.371743 43 H 7.581780 8.340964 2.220628 8.923813 9.593776 44 H 5.799099 4.891734 7.954059 6.368644 5.532800 45 H 9.238793 9.539169 2.745818 10.610342 10.881950 46 H 7.395909 6.665411 2.671193 8.646785 8.018332 47 H 11.250402 11.179493 4.655669 12.619083 12.558311 48 H 9.814905 8.872326 4.630205 11.040487 10.194986 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078413 8.855041 0.000000 24 C 7.826022 2.538496 9.812604 0.000000 25 C 2.091106 7.662510 5.632853 7.949327 0.000000 26 C 8.828409 3.025230 11.105835 1.403814 9.022515 27 C 8.041647 3.778206 9.785999 1.403238 7.817452 28 C 9.876120 4.409235 12.213815 2.425990 9.857278 29 C 9.176718 4.960038 11.021607 2.426899 8.762409 30 C 10.039357 5.218965 12.181368 2.803782 9.743177 31 C 11.268966 6.623842 13.453298 4.232318 10.823953 32 H 4.950248 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824624 6.131945 4.666684 3.871360 34 H 2.646679 4.615629 5.107841 6.067953 4.137770 35 H 6.411162 4.871917 5.726660 4.901800 6.528288 36 H 6.153645 5.781691 4.315393 6.398605 6.582582 37 H 7.009776 4.634398 5.932516 5.354965 7.593358 38 H 3.677004 5.670889 5.123913 5.636898 3.138652 39 H 4.687384 7.285905 3.372849 7.435455 4.275812 40 H 5.059317 8.515701 2.162760 9.990766 6.337126 41 H 5.779083 9.440016 2.145572 9.850990 5.538657 42 H 1.081144 6.945248 5.176472 8.215627 3.150730 43 H 7.614835 1.080596 9.826470 2.948715 8.470999 44 H 3.136871 8.480014 6.223235 8.510775 1.081498 45 H 8.942319 2.727342 11.341547 2.165877 9.362253 46 H 7.479992 4.044898 8.891480 2.147419 7.156096 47 H 10.703452 5.067722 13.198250 3.408812 10.743171 48 H 9.535109 5.902241 11.182579 3.410022 8.901946 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707884 5.028366 6.822344 6.262865 7.067352 34 H 7.065992 6.564334 8.294458 7.870224 8.655792 35 H 6.256899 4.668131 7.194360 5.858246 7.028490 36 H 7.707910 6.349584 8.765017 7.592241 8.719502 37 H 6.543176 5.512415 7.634153 6.767520 7.736754 38 H 6.934119 5.335514 7.797960 6.411017 7.574424 39 H 8.812256 7.056644 9.703349 8.133887 9.406235 40 H 11.149387 10.264014 12.389973 11.596271 12.600465 41 H 11.223366 9.518540 12.161471 10.600373 11.882897 42 H 9.150916 8.588459 10.278317 9.779187 10.570131 43 H 2.916670 4.325235 4.253688 5.325342 5.300321 44 H 9.581255 8.231462 10.303961 9.056179 10.066748 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387514 3.251305 0.000000 34 H 10.019299 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526611 1.776005 37 H 9.044160 2.473664 4.855105 4.877537 1.774104 38 H 8.744761 4.034321 2.601601 3.461029 3.493569 39 H 10.556970 4.320250 4.530259 4.581015 3.546729 40 H 13.959463 4.494256 6.149639 4.650775 6.436854 41 H 13.029539 5.807206 6.601971 6.115737 5.556073 42 H 11.845502 4.914975 3.579816 2.546501 6.846852 43 H 6.634569 5.142897 4.666858 5.398413 5.927475 44 H 11.051124 6.969049 4.766480 5.190001 7.122778 45 H 4.580783 6.844821 5.863094 7.048827 6.739130 46 H 4.596370 5.574223 4.595088 6.094970 3.779668 47 H 2.676302 8.956378 7.684057 9.112651 8.223845 48 H 2.676193 8.049179 6.786331 8.418531 6.057688 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822594 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929335 6.131451 6.056196 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300651 42 H 6.420077 7.187050 4.508347 5.357644 4.703171 43 H 6.815523 5.592642 6.667329 8.347181 9.355419 44 H 7.266687 8.339096 3.662642 4.659944 7.155290 45 H 8.033963 6.786178 7.429847 9.305694 11.177187 46 H 5.498468 4.863151 4.476411 6.057140 9.519934 47 H 9.759737 8.564855 8.809367 10.753035 13.285374 48 H 7.824522 7.156709 6.530121 8.121829 11.946797 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485543 7.610390 0.000000 44 H 5.806054 4.167960 9.290774 0.000000 45 H 11.653412 9.142790 2.248905 10.002606 0.000000 46 H 8.511207 8.086916 4.799166 7.547059 4.298551 47 H 13.206590 11.058666 4.699851 11.195256 2.451375 48 H 10.553525 10.223885 6.348142 9.081426 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741629 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793193158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000449 -0.000003120 -0.000002151 2 9 0.000000309 -0.000002309 -0.000000748 3 9 -0.000000128 0.000001460 -0.000000236 4 8 -0.000000183 0.000001499 0.000000601 5 7 0.000000201 -0.000000994 0.000002745 6 7 0.000000119 -0.000000210 -0.000001427 7 7 -0.000000272 0.000000329 0.000003902 8 7 -0.000000059 -0.000000941 0.000005183 9 7 -0.000000313 0.000002379 0.000000031 10 6 0.000000006 0.000000072 0.000000099 11 6 0.000000079 -0.000000329 -0.000001712 12 6 0.000000068 -0.000001267 0.000001302 13 6 -0.000000026 0.000000455 -0.000000076 14 6 -0.000000023 0.000001080 -0.000002858 15 6 0.000000168 -0.000001159 -0.000001560 16 6 0.000000037 -0.000000779 -0.000000404 17 6 -0.000000260 0.000002005 0.000000306 18 6 0.000000173 -0.000001218 -0.000001332 19 6 0.000000074 -0.000000447 -0.000000536 20 6 -0.000000322 0.000002354 0.000000283 21 6 0.000000102 -0.000001968 0.000003834 22 6 0.000000401 -0.000002846 -0.000001883 23 6 -0.000000116 0.000001150 -0.000000215 24 6 0.000000104 -0.000000478 -0.000001108 25 6 -0.000000184 0.000000195 0.000005117 26 6 0.000000239 -0.000001376 -0.000001274 27 6 -0.000000152 0.000001215 -0.000000777 28 6 0.000000074 -0.000000673 -0.000000969 29 6 -0.000000197 0.000001953 -0.000000409 30 6 -0.000000086 0.000001006 -0.000000485 31 6 -0.000000140 0.000001802 -0.000000270 32 1 0.000000218 -0.000001346 -0.000002126 33 1 0.000000132 -0.000001516 0.000001431 34 1 0.000000256 -0.000002524 0.000000890 35 1 -0.000000152 0.000002091 -0.000002443 36 1 -0.000000100 0.000001592 -0.000002920 37 1 0.000000053 0.000000731 -0.000004099 38 1 -0.000000258 0.000001524 0.000001826 39 1 -0.000000352 0.000002960 0.000000644 40 1 0.000000198 -0.000001417 -0.000000856 41 1 -0.000000431 0.000003600 0.000000521 42 1 0.000000197 -0.000003021 0.000003487 43 1 0.000000511 -0.000003824 -0.000002021 44 1 -0.000000357 0.000001195 0.000006096 45 1 0.000000348 -0.000002690 -0.000001566 46 1 -0.000000216 0.000001927 -0.000000642 47 1 0.000000190 -0.000001386 -0.000001052 48 1 -0.000000379 0.000003262 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001644 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 0.000000026 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= -5.91D-11 DEPred=-8.30D-12 R= 7.12D+00 Trust test= 7.12D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.06511258D-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: 0.47079 0.52921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86948 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 -0.00000 -0.00000 1.92023 A19 1.89857 0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 -0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 -0.00000 0.00000 -0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 0.00000 1.92703 A55 2.14403 0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 0.00000 -0.00000 0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 -0.00000 0.00000 2.09819 A75 2.09137 0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 0.00000 2.09838 A77 2.09344 -0.00000 -0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.09961 -0.00000 0.00000 -0.00000 0.00000 2.09961 A80 2.09312 0.00000 -0.00000 0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A82 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 0.00000 2.09620 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 0.00715 -0.00000 -0.00000 0.00000 -0.00000 0.00715 D2 3.12096 -0.00000 0.00000 -0.00000 -0.00000 3.12096 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14078 0.00000 -0.00000 -0.00000 -0.00000 3.14078 D5 -2.80518 -0.00000 -0.00000 0.00000 -0.00000 -2.80518 D6 -0.72592 0.00000 -0.00000 0.00000 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0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.080593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712722 2.562049 2 9 0 -3.569344 -1.145721 1.730535 3 9 0 -7.009920 -1.112715 -1.440171 4 8 0 -0.873818 0.292697 -1.257331 5 7 0 -2.132559 2.040584 0.733035 6 7 0 1.550754 -1.017044 0.228916 7 7 0 -1.825374 2.744015 -0.379291 8 7 0 -3.487091 3.761018 0.754743 9 7 0 8.663334 0.924534 -1.671489 10 6 0 -1.561682 -0.208903 -0.138297 11 6 0 -0.886403 -1.561305 0.255629 12 6 0 -1.439520 0.801496 1.027116 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805045 -2.512132 -0.941762 15 6 0 0.478817 -1.382253 0.865492 16 6 0 -3.969024 -0.908909 0.460810 17 6 0 -3.519364 -0.240495 -1.770140 18 6 0 2.652607 -0.967575 1.054371 19 6 0 -5.304028 -1.136680 0.169133 20 6 0 -4.850821 -0.454913 -2.114219 21 6 0 -3.124128 2.658667 1.393089 22 6 0 2.404560 -1.314502 2.360296 23 6 0 -5.722122 -0.899991 -1.132121 24 6 0 3.949586 -0.565400 0.490617 25 6 0 -2.667984 3.763308 -0.322844 26 6 0 5.112970 -0.515762 1.274687 27 6 0 4.036594 -0.219800 -0.866612 28 6 0 6.325366 -0.133852 0.724845 29 6 0 5.244029 0.163707 -1.428409 30 6 0 6.398419 0.209051 -0.633945 31 6 0 7.646707 0.603381 -1.205781 32 1 0 -1.526324 -2.011773 1.020285 33 1 0 -0.381744 1.026955 1.184772 34 1 0 -1.860919 0.400203 1.948569 35 1 0 -0.152376 -2.098493 -1.711927 36 1 0 -1.796671 -2.676619 -1.370957 37 1 0 -0.403204 -3.478134 -0.625133 38 1 0 -1.073607 1.247779 -1.313406 39 1 0 -2.815783 0.099191 -2.521703 40 1 0 -5.988854 -1.485968 0.932587 41 1 0 -5.210556 -0.283214 -3.122438 42 1 0 -3.537370 2.281073 2.318036 43 1 0 3.087668 -1.359734 3.196361 44 1 0 -2.682493 4.530214 -1.085263 45 1 0 5.078428 -0.778124 2.326777 46 1 0 3.139437 -0.256396 -1.473966 47 1 0 7.217684 -0.099605 1.340656 48 1 0 5.299233 0.428830 -2.478930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074692 3.634817 6.201191 2.932762 0.000000 6 N 2.562362 5.337304 8.722392 3.130958 4.813524 7 N 5.929262 4.756347 6.548232 2.772250 1.351461 8 N 7.155203 5.003501 6.401660 4.786114 2.189776 9 N 9.352502 12.864608 15.806795 9.567027 11.116591 10 C 3.860808 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369806 2.393017 3.841149 12 C 3.671441 2.970287 6.386005 2.407819 1.449870 13 C 5.017450 2.372145 4.139073 2.420148 2.919260 14 C 3.916595 4.080393 6.380224 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229543 1.352045 3.591979 3.738471 3.485142 17 C 6.259290 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261119 9.980392 4.400900 5.661280 19 C 6.536950 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660827 21 C 5.958089 3.845185 6.111469 4.205524 1.341979 22 C 1.711924 6.009377 10.154639 5.139851 5.872821 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642544 11.141735 5.201622 6.621360 25 C 7.071413 5.396978 6.623928 4.017143 2.090296 26 C 4.702047 8.717065 12.437494 6.550294 7.702336 27 C 4.977346 8.090290 11.097375 4.952520 6.762148 28 C 6.077176 9.997029 13.545306 7.479252 8.732968 29 C 6.294782 9.453522 12.320254 6.121598 7.912557 30 C 6.766916 10.333560 13.497429 7.299385 8.831802 31 C 8.191442 11.725234 14.758612 8.526342 10.072666 32 H 2.767059 2.329900 6.077168 3.305130 4.107509 33 H 3.269218 3.896045 7.443200 2.597141 2.072888 34 H 3.415765 2.314332 6.347022 3.356147 2.059651 35 H 4.385584 4.943075 6.933363 2.538686 5.199127 36 H 4.784628 3.886550 5.443212 3.111496 5.176060 37 H 3.822171 4.584078 7.064573 3.852313 5.940668 38 H 5.207309 4.606856 6.389664 0.977365 2.436768 39 H 6.469597 4.494351 4.497689 2.325363 3.850859 40 H 6.938577 2.570315 2.609957 5.841488 5.229474 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865789 3.476938 6.140075 4.881741 2.131562 43 H 2.446002 6.819843 11.113943 6.185408 6.699321 44 H 8.004495 6.397769 7.120058 4.610581 3.131596 45 H 4.432604 8.676094 12.666097 7.030058 7.904648 46 H 4.910275 7.487822 10.185473 4.056433 6.159619 47 H 6.775010 10.844646 14.532175 8.507399 9.611277 48 H 7.118727 9.942357 12.448720 6.294235 8.255059 6 7 8 9 10 6 N 0.000000 7 N 5.090552 0.000000 8 N 6.963207 2.254247 0.000000 9 N 7.613807 10.723492 12.710825 0.000000 10 C 3.236540 2.974447 4.501665 10.401265 0.000000 11 C 2.497332 4.452029 5.944730 10.054385 1.562104 12 C 3.589701 2.429041 3.609086 10.457785 1.547261 13 C 4.676624 3.424645 4.417046 11.843399 1.535092 14 C 3.025815 5.383728 7.030214 10.099176 2.554001 15 C 1.299097 4.887215 6.495685 8.873773 2.558902 16 C 5.525705 4.317969 4.703921 12.941587 2.577641 17 C 5.505029 3.702886 4.731615 12.238674 2.548810 18 C 1.377645 5.990292 7.755337 6.865801 4.445028 19 C 6.856086 5.240381 5.256581 14.238107 3.867873 20 C 6.840060 4.732488 5.278710 13.591588 3.844895 21 C 6.059758 2.198949 1.324540 12.302159 3.606845 22 C 2.315221 6.470644 7.940418 7.774370 4.816263 23 C 7.400057 5.387966 5.502783 14.510726 4.332961 24 C 2.454968 6.712610 8.607661 5.395741 5.558480 25 C 6.399527 1.323683 1.353564 11.759092 4.127520 26 C 3.746239 7.842347 9.618848 4.833165 6.829471 27 C 2.831109 6.586679 8.664960 4.833638 5.645463 28 C 4.880871 8.714115 10.557235 3.511223 7.934493 29 C 4.216774 7.598362 9.692227 3.511351 6.936926 30 C 5.074219 8.609393 10.595670 2.591960 7.986461 31 C 6.468754 9.746061 11.737792 1.163423 9.305576 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970882 2.734713 4.159712 9.485892 2.161044 34 H 4.074961 3.303581 3.919787 11.141797 2.194439 35 H 2.799474 5.293838 7.179042 9.319714 2.834256 36 H 4.064361 5.510671 6.987080 11.066630 2.768446 37 H 3.256426 6.387342 7.988726 10.133136 3.502421 38 H 3.794133 1.917406 4.051976 9.748883 1.934172 39 H 5.280012 3.544845 4.959307 11.540112 2.710778 40 H 7.586878 6.078515 5.815609 15.075753 4.730490 41 H 7.581912 5.305509 5.861628 14.001740 4.714329 42 H 6.413346 3.228129 2.153288 12.907892 4.017076 43 H 3.359356 7.332395 8.683953 7.746089 5.836164 44 H 7.100670 2.103225 2.150503 11.919412 4.961067 45 H 4.111277 8.209187 9.820551 5.633535 7.105749 46 H 2.449961 5.903399 8.063351 5.652172 4.887411 47 H 5.847372 9.634380 11.394731 3.494535 8.903736 48 H 4.845006 7.780012 9.937787 3.494976 7.277185 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458235 5.915310 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833923 5.829796 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586040 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943060 5.585580 7.055356 5.333665 3.585250 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688168 8.337496 6.627295 4.732190 27 C 5.224458 5.883628 7.089650 5.357415 4.124227 28 C 7.366641 7.826858 9.445985 7.699127 5.980002 29 C 6.587401 7.148861 8.359974 6.632363 5.509920 30 C 7.549446 8.033891 9.461550 7.706456 6.310486 31 C 8.923875 9.358664 10.762281 9.011561 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828833 4.236812 3.134417 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751624 39 H 3.767403 3.870588 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606967 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626687 43 H 4.947907 5.465526 7.199473 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831396 8.593206 6.950208 4.863820 46 H 4.571835 5.323664 6.260999 4.574989 3.717461 47 H 8.306027 8.709620 10.421890 8.682966 6.876285 48 H 7.049861 7.605395 8.620310 6.947974 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828984 4.544743 4.997704 22 C 6.662967 7.301155 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810365 1.470278 9.276804 9.178482 25 C 4.912883 4.341653 7.251666 5.585754 5.076139 26 C 9.126860 9.157726 2.511187 10.493886 10.524520 27 C 8.144129 7.609815 2.482894 9.442492 8.977635 28 C 10.326902 10.156527 3.780587 11.685773 11.535619 29 C 9.465728 8.779364 3.762907 10.747310 10.137013 30 C 10.484855 9.992770 4.273870 11.806913 11.365625 31 C 11.831726 11.212126 5.702387 13.139244 12.575112 32 H 2.737902 3.859547 4.307549 3.970050 4.827132 33 H 4.140081 4.492505 3.633516 5.471903 5.749080 34 H 2.893321 4.121860 4.800242 4.169340 5.116344 35 H 4.550022 3.846057 4.098696 5.568033 4.993854 36 H 3.346534 3.010269 5.347814 4.128541 3.849188 37 H 4.527170 4.637219 4.296699 5.489203 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103969 4.406802 5.371746 43 H 7.581780 8.340965 2.220628 8.923812 9.593777 44 H 5.799100 4.891735 7.954056 6.368645 5.532801 45 H 9.238795 9.539173 2.745818 10.610344 10.881953 46 H 7.395901 6.665404 2.671192 8.646779 8.018326 47 H 11.250402 11.179495 4.655669 12.619084 12.558312 48 H 9.814897 8.872319 4.630204 11.040481 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078415 8.855041 0.000000 24 C 7.826014 2.538496 9.812603 0.000000 25 C 2.091106 7.662512 5.632854 7.949318 0.000000 26 C 8.828409 3.025230 11.105836 1.403814 9.022516 27 C 8.041626 3.778206 9.785995 1.403238 7.817429 28 C 9.876115 4.409236 12.213815 2.425990 9.857274 29 C 9.176695 4.960038 11.021603 2.426899 8.762383 30 C 10.039341 5.218965 12.181366 2.803782 9.743160 31 C 11.268948 6.623842 13.453295 4.232318 10.823934 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824626 6.131946 4.666676 3.871360 34 H 2.646680 4.615630 5.107841 6.067947 4.137770 35 H 6.411162 4.871916 5.726662 4.901802 6.528288 36 H 6.153646 5.781691 4.315394 6.398606 6.582581 37 H 7.009777 4.634396 5.932517 5.354969 7.593358 38 H 3.677003 5.670891 5.123912 5.636895 3.138652 39 H 4.687385 7.285906 3.372849 7.435454 4.275812 40 H 5.059319 8.515700 2.162760 9.990764 6.337127 41 H 5.779085 9.440017 2.145572 9.850989 5.538659 42 H 1.081144 6.945248 5.176475 8.215618 3.150730 43 H 7.614837 1.080596 9.826470 2.948715 8.471003 44 H 3.136871 8.480016 6.223236 8.510767 1.081498 45 H 8.942328 2.727343 11.341549 2.165877 9.362265 46 H 7.479963 4.044898 8.891474 2.147419 7.156063 47 H 10.703452 5.067722 13.198251 3.408812 10.743172 48 H 9.535078 5.902241 11.182573 3.410022 8.901910 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141466 8.078547 7.521071 8.394646 33 H 5.707884 5.028348 6.822341 6.262846 7.067340 34 H 7.065992 6.564320 8.294455 7.870210 8.655783 35 H 6.256898 4.668138 7.194360 5.858252 7.028493 36 H 7.707909 6.349590 8.765017 7.592246 8.719505 37 H 6.543175 5.512427 7.634154 6.767533 7.736761 38 H 6.934121 5.335500 7.797960 6.411003 7.574417 39 H 8.812257 7.056639 9.703350 8.133882 9.406233 40 H 11.149387 10.264010 12.389971 11.596266 12.600461 41 H 11.223367 9.518537 12.161472 10.600369 11.882896 42 H 9.150915 8.588439 10.278312 9.779165 10.570116 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581257 8.231438 10.303957 9.056152 10.066732 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387501 3.251306 0.000000 34 H 10.019289 2.606011 1.778809 0.000000 35 H 8.269341 3.059451 4.267540 4.749929 0.000000 36 H 9.998153 2.496627 4.717014 4.526611 1.776005 37 H 9.044168 2.473664 4.855105 4.877537 1.774104 38 H 8.744753 4.034321 2.601602 3.461029 3.493569 39 H 10.556967 4.320249 4.530260 4.581015 3.546730 40 H 13.959459 4.494255 6.149639 4.650774 6.436856 41 H 13.029536 5.807205 6.601972 6.115737 5.556074 42 H 11.845485 4.914977 3.579815 2.546501 6.846852 43 H 6.634570 5.142897 4.666861 5.398414 5.927473 44 H 11.051104 6.969049 4.766480 5.190001 7.122777 45 H 4.580783 6.844821 5.863102 7.048833 6.739126 46 H 4.596370 5.574223 4.595062 6.094951 3.779680 47 H 2.676302 8.956378 7.684057 9.112651 8.223843 48 H 2.676193 8.049179 6.786307 8.418512 6.057697 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.173000 4.713255 2.411310 0.000000 40 H 4.929337 6.131452 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508347 5.357646 4.703174 43 H 6.815522 5.592640 6.667333 8.347182 9.355418 44 H 7.266687 8.339095 3.662641 4.659945 7.155291 45 H 8.033959 6.786171 7.429855 9.305698 11.177189 46 H 5.498477 4.863169 4.476389 6.057132 9.519929 47 H 9.759735 8.564853 8.809369 10.753037 13.285374 48 H 7.824530 7.156725 6.530101 8.121821 11.946791 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485544 7.610391 0.000000 44 H 5.806055 4.167960 9.290777 0.000000 45 H 11.653415 9.142798 2.248905 10.002618 0.000000 46 H 8.511202 8.086890 4.799166 7.547025 4.298551 47 H 13.206592 11.058666 4.699851 11.195258 2.451375 48 H 10.553519 10.223857 6.348142 9.081388 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795121241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2831. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2831. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000516 -0.000003104 -0.000002142 2 9 0.000000314 -0.000002315 -0.000000733 3 9 -0.000000099 0.000001462 -0.000000231 4 8 -0.000000205 0.000001505 0.000000592 5 7 0.000000347 -0.000001027 0.000002528 6 7 0.000000119 -0.000000221 -0.000001501 7 7 -0.000000335 0.000000349 0.000004000 8 7 -0.000000112 -0.000000838 0.000005045 9 7 -0.000000228 0.000002397 -0.000000006 10 6 0.000000050 0.000000119 0.000000087 11 6 0.000000098 -0.000000364 -0.000001706 12 6 0.000000038 -0.000001242 0.000001325 13 6 0.000000027 0.000000448 -0.000000034 14 6 -0.000000033 0.000001071 -0.000002861 15 6 0.000000095 -0.000001124 -0.000001531 16 6 0.000000002 -0.000000793 -0.000000378 17 6 -0.000000326 0.000002018 0.000000221 18 6 0.000000184 -0.000001254 -0.000001212 19 6 0.000000035 -0.000000450 -0.000000581 20 6 -0.000000326 0.000002350 0.000000317 21 6 0.000000074 -0.000001967 0.000003917 22 6 0.000000364 -0.000002831 -0.000001891 23 6 -0.000000098 0.000001148 -0.000000218 24 6 0.000000085 -0.000000489 -0.000001063 25 6 -0.000000128 0.000000102 0.000005194 26 6 0.000000370 -0.000001335 -0.000001265 27 6 -0.000000141 0.000001225 -0.000000843 28 6 0.000000087 -0.000000602 -0.000001180 29 6 0.000000035 0.000001971 -0.000000359 30 6 0.000000060 0.000001027 -0.000000473 31 6 -0.000000550 0.000001674 -0.000000098 32 1 0.000000214 -0.000001353 -0.000002128 33 1 0.000000126 -0.000001519 0.000001433 34 1 0.000000249 -0.000002530 0.000000906 35 1 -0.000000146 0.000002094 -0.000002455 36 1 -0.000000106 0.000001588 -0.000002925 37 1 0.000000054 0.000000729 -0.000004100 38 1 -0.000000240 0.000001534 0.000001815 39 1 -0.000000352 0.000002968 0.000000651 40 1 0.000000207 -0.000001422 -0.000000854 41 1 -0.000000421 0.000003603 0.000000533 42 1 0.000000163 -0.000003060 0.000003554 43 1 0.000000486 -0.000003823 -0.000002046 44 1 -0.000000358 0.000001197 0.000006100 45 1 0.000000330 -0.000002669 -0.000001561 46 1 -0.000000245 0.000001904 -0.000000668 47 1 0.000000124 -0.000001375 -0.000001056 48 1 -0.000000408 0.000003221 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000051 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= 1.14D-11 DEPred=-4.08D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.34912957D-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: 0.47540 0.52460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 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 3.30679 -0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 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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 0.000007 0.000004 NO Predicted change in Energy=-3.673399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712714 2.562051 2 9 0 -3.569346 -1.145726 1.730532 3 9 0 -7.009917 -1.112718 -1.440180 4 8 0 -0.873817 0.292702 -1.257326 5 7 0 -2.132563 2.040584 0.733040 6 7 0 1.550755 -1.017043 0.228916 7 7 0 -1.825376 2.744017 -0.379283 8 7 0 -3.487098 3.761016 0.754747 9 7 0 8.663337 0.924521 -1.671495 10 6 0 -1.561682 -0.208901 -0.138294 11 6 0 -0.886402 -1.561303 0.255630 12 6 0 -1.439524 0.801497 1.027121 13 6 0 -3.038334 -0.457152 -0.476494 14 6 0 -0.805043 -2.512128 -0.941762 15 6 0 0.478818 -1.382250 0.865494 16 6 0 -3.969025 -0.908912 0.460807 17 6 0 -3.519362 -0.240492 -1.770141 18 6 0 2.652608 -0.967572 1.054372 19 6 0 -5.304028 -1.136684 0.169128 20 6 0 -4.850818 -0.454911 -2.114222 21 6 0 -3.124136 2.658664 1.393092 22 6 0 2.404560 -1.314495 2.360297 23 6 0 -5.722120 -0.899993 -1.132126 24 6 0 3.949587 -0.565400 0.490615 25 6 0 -2.667988 3.763309 -0.322837 26 6 0 5.112970 -0.515754 1.274687 27 6 0 4.036596 -0.219810 -0.866615 28 6 0 6.325367 -0.133848 0.724843 29 6 0 5.244033 0.163694 -1.428414 30 6 0 6.398421 0.209045 -0.633949 31 6 0 7.646709 0.603371 -1.205787 32 1 0 -1.526323 -2.011772 1.020286 33 1 0 -0.381748 1.026956 1.184780 34 1 0 -1.860925 0.400201 1.948572 35 1 0 -0.152375 -2.098488 -1.711926 36 1 0 -1.796669 -2.676616 -1.370956 37 1 0 -0.403201 -3.478130 -0.625133 38 1 0 -1.073607 1.247784 -1.313399 39 1 0 -2.815781 0.099198 -2.521701 40 1 0 -5.988854 -1.485976 0.932579 41 1 0 -5.210551 -0.283210 -3.122441 42 1 0 -3.537380 2.281068 2.318037 43 1 0 3.087669 -1.359726 3.196362 44 1 0 -2.682495 4.530216 -1.085255 45 1 0 5.078427 -0.778108 2.326779 46 1 0 3.139441 -0.256411 -1.473971 47 1 0 7.217684 -0.099595 1.340655 48 1 0 5.299237 0.428809 -2.478937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074689 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337307 8.722392 3.130958 4.813528 7 N 5.929257 4.756349 6.548234 2.772250 1.351460 8 N 7.155200 5.003503 6.401659 4.786113 2.189777 9 N 9.352502 12.864612 15.806793 9.567028 11.116602 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407820 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259290 3.616167 3.612980 2.747032 3.659567 18 C 2.537943 6.261122 9.980392 4.400899 5.661282 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405381 4.111147 2.355579 4.136391 4.660826 21 C 5.958087 3.845187 6.111468 4.205523 1.341979 22 C 1.711924 6.009380 10.154640 5.139848 5.872820 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141735 5.201622 6.621365 25 C 7.071408 5.396981 6.623929 4.017142 2.090296 26 C 4.702048 8.717068 12.437494 6.550291 7.702338 27 C 4.977346 8.090294 11.097374 4.952523 6.762160 28 C 6.077176 9.997032 13.545305 7.479250 8.732972 29 C 6.294782 9.453527 12.320253 6.121601 7.912570 30 C 6.766916 10.333564 13.497428 7.299386 8.831811 31 C 8.191442 11.725238 14.758610 8.526343 10.072676 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269212 3.896046 7.443200 2.597141 2.072888 34 H 3.415764 2.314333 6.347021 3.356147 2.059651 35 H 4.385585 4.943073 6.933359 2.538686 5.199127 36 H 4.784630 3.886546 5.443209 3.111498 5.176060 37 H 3.822174 4.584075 7.064571 3.852314 5.940668 38 H 5.207304 4.606857 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850858 40 H 6.938580 2.570315 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865789 3.476939 6.140073 4.881741 2.131563 43 H 2.446002 6.819846 11.113944 6.185404 6.699320 44 H 8.004490 6.397772 7.120060 4.610580 3.131595 45 H 4.432604 8.676096 12.666097 7.030054 7.904645 46 H 4.910275 7.487826 10.185473 4.056439 6.159635 47 H 6.775010 10.844649 14.532174 8.507396 9.611279 48 H 7.118727 9.942362 12.448719 6.294240 8.255076 6 7 8 9 10 6 N 0.000000 7 N 5.090554 0.000000 8 N 6.963211 2.254247 0.000000 9 N 7.613807 10.723501 12.710839 0.000000 10 C 3.236542 2.974447 4.501665 10.401267 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589705 2.429041 3.609086 10.457794 1.547261 13 C 4.676624 3.424646 4.417046 11.843401 1.535092 14 C 3.025814 5.383728 7.030214 10.099172 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317971 4.703922 12.941589 2.577641 17 C 5.505029 3.702886 4.731613 12.238674 2.548810 18 C 1.377645 5.990292 7.755340 6.865801 4.445028 19 C 6.856087 5.240383 5.256582 14.238108 3.867873 20 C 6.840060 4.732489 5.278708 13.591586 3.844895 21 C 6.059763 2.198949 1.324540 12.302172 3.606845 22 C 2.315221 6.470641 7.940418 7.774370 4.816262 23 C 7.400057 5.387968 5.502783 14.510725 4.332961 24 C 2.454968 6.712613 8.607667 5.395741 5.558481 25 C 6.399530 1.323683 1.353564 11.759103 4.127519 26 C 3.746239 7.842346 9.618850 4.833165 6.829470 27 C 2.831109 6.586690 8.664974 4.833637 5.645467 28 C 4.880871 8.714116 10.557241 3.511223 7.934493 29 C 4.216774 7.598374 9.692242 3.511351 6.936930 30 C 5.074219 8.609400 10.595681 2.591959 7.986463 31 C 6.468754 9.746069 11.737805 1.163423 9.305579 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970888 2.734713 4.159713 9.485903 2.161044 34 H 4.074967 3.303581 3.919787 11.141808 2.194439 35 H 2.799472 5.293838 7.179042 9.319710 2.834256 36 H 4.064359 5.510672 6.987079 11.066627 2.768446 37 H 3.256423 6.387342 7.988725 10.133129 3.502421 38 H 3.794134 1.917405 4.051976 9.748887 1.934172 39 H 5.280011 3.544845 4.959304 11.540110 2.710778 40 H 7.586879 6.078517 5.815611 15.075755 4.730490 41 H 7.581911 5.305509 5.861625 14.001737 4.714329 42 H 6.413352 3.228129 2.153288 12.907908 4.017075 43 H 3.359356 7.332391 8.683953 7.746089 5.836163 44 H 7.100672 2.103225 2.150503 11.919422 4.961067 45 H 4.111277 8.209181 9.820548 5.633535 7.105747 46 H 2.449961 5.903416 8.063369 5.652172 4.887417 47 H 5.847372 9.634379 11.394734 3.494535 8.903736 48 H 4.845006 7.780029 9.937807 3.494976 7.277191 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814221 4.491228 17 C 3.575019 3.638150 1.397087 3.635117 4.922969 18 C 3.676289 4.458239 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833920 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910131 2.533953 3.634698 6.129178 5.439542 22 C 3.914202 4.586041 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178114 6.532587 24 C 4.943059 5.585586 7.055357 5.333663 3.585250 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174474 6.688171 8.337496 6.627295 4.732190 27 C 5.224457 5.883639 7.089652 5.357410 4.124227 28 C 7.366641 7.826862 9.445985 7.699126 5.980002 29 C 6.587401 7.148872 8.359976 6.632358 5.509920 30 C 7.549446 8.033899 9.461551 7.706453 6.310486 31 C 8.923875 9.358673 10.762282 9.011557 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134420 35 H 2.167635 4.191544 3.542461 1.090975 2.748544 36 H 2.172163 4.239763 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147713 5.092923 3.427759 5.606964 6.468852 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408330 5.626689 43 H 4.947907 5.465525 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831395 8.593205 6.950209 4.863820 46 H 4.571835 5.323678 6.261003 4.574982 3.717461 47 H 8.306027 8.709622 10.421889 8.682965 6.876285 48 H 7.049861 7.605409 8.620313 6.947968 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826399 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308985 6.828988 4.544743 4.997702 22 C 6.662968 7.301155 1.373800 8.015933 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810364 1.470278 9.276805 9.178481 25 C 4.912885 4.341652 7.251667 5.585756 5.076139 26 C 9.126862 9.157724 2.511187 10.493887 10.524518 27 C 8.144132 7.609816 2.482894 9.442494 8.977635 28 C 10.326903 10.156525 3.780587 11.685774 11.535618 29 C 9.465731 8.779364 3.762907 10.747311 10.137012 30 C 10.484858 9.992769 4.273870 11.806914 11.365624 31 C 11.831729 11.212125 5.702387 13.139245 12.575110 32 H 2.737902 3.859549 4.307549 3.970051 4.827134 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893320 4.121859 4.800248 4.169340 5.116343 35 H 4.550019 3.846055 4.098696 5.568030 4.993851 36 H 3.346530 3.010269 5.347814 4.128537 3.849187 37 H 4.527168 4.637220 4.296697 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803310 7.103975 4.406801 5.371743 43 H 7.581782 8.340965 2.220628 8.923815 9.593777 44 H 5.799102 4.891735 7.954056 6.368648 5.532801 45 H 9.238796 9.539170 2.745818 10.610345 10.881951 46 H 7.395904 6.665405 2.671193 8.646780 8.018326 47 H 11.250403 11.179493 4.655669 12.619084 12.558310 48 H 9.814901 8.872319 4.630205 11.040482 10.194979 21 22 23 24 25 21 C 0.000000 22 C 6.876624 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826021 2.538496 9.812603 0.000000 25 C 2.091106 7.662509 5.632855 7.949322 0.000000 26 C 8.828413 3.025231 11.105835 1.403814 9.022515 27 C 8.041640 3.778206 9.785995 1.403238 7.817441 28 C 9.876122 4.409236 12.213814 2.425990 9.857276 29 C 9.176710 4.960038 11.021603 2.426899 8.762397 30 C 10.039353 5.218966 12.181365 2.803782 9.743169 31 C 11.268961 6.623842 13.453294 4.232318 10.823944 32 H 4.950249 4.211136 4.844961 5.688421 6.038124 33 H 3.197898 3.824624 6.131945 4.666683 3.871360 34 H 2.646680 4.615633 5.107840 6.067955 4.137770 35 H 6.411161 4.871916 5.726659 4.901800 6.528287 36 H 6.153645 5.781691 4.315391 6.398605 6.582582 37 H 7.009776 4.634397 5.932516 5.354965 7.593358 38 H 3.677002 5.670888 5.123913 5.636895 3.138651 39 H 4.687383 7.285904 3.372849 7.435452 4.275810 40 H 5.059320 8.515703 2.162760 9.990766 6.337130 41 H 5.779082 9.440016 2.145572 9.850987 5.538658 42 H 1.081144 6.945252 5.176473 8.215627 3.150730 43 H 7.614838 1.080596 9.826472 2.948715 8.470999 44 H 3.136871 8.480013 6.223238 8.510769 1.081498 45 H 8.942327 2.727343 11.341548 2.165877 9.362259 46 H 7.479980 4.044898 8.891474 2.147420 7.156080 47 H 10.703456 5.067722 13.198250 3.408812 10.743172 48 H 9.535097 5.902241 11.182573 3.410022 8.901929 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707887 5.028361 6.822346 6.262860 7.067351 34 H 7.065997 6.564332 8.294462 7.870222 8.655792 35 H 6.256898 4.668133 7.194359 5.858247 7.028490 36 H 7.707909 6.349586 8.765016 7.592242 8.719502 37 H 6.543174 5.512419 7.634152 6.767524 7.736756 38 H 6.934118 5.335506 7.797958 6.411010 7.574419 39 H 8.812254 7.056639 9.703347 8.133881 9.406231 40 H 11.149389 10.264011 12.389973 11.596268 12.600463 41 H 11.223365 9.518535 12.161469 10.600367 11.882893 42 H 9.150921 8.588453 10.278320 9.779181 10.570129 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581254 8.231449 10.303957 9.056165 10.066739 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872974 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387512 3.251304 0.000000 34 H 10.019299 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744756 4.034321 2.601602 3.461029 3.493569 39 H 10.556965 4.320251 4.530259 4.581014 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436852 41 H 13.029533 5.807207 6.601971 6.115736 5.556072 42 H 11.845499 4.914976 3.579816 2.546501 6.846852 43 H 6.634569 5.142897 4.666858 5.398417 5.927474 44 H 11.051113 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844821 5.863100 7.048835 6.739128 46 H 4.596370 5.574223 4.595080 6.094964 3.779672 47 H 2.676301 8.956378 7.684060 9.112656 8.223843 48 H 2.676193 8.049178 6.786325 8.418526 6.057690 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990871 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929332 6.131449 6.056197 4.951083 0.000000 41 H 4.522244 6.289251 4.767692 2.498410 4.300650 42 H 6.420077 7.187051 4.508346 5.357643 4.703173 43 H 6.815523 5.592641 6.667328 8.347181 9.355422 44 H 7.266687 8.339095 3.662640 4.659943 7.155294 45 H 8.033961 6.786174 7.429849 9.305695 11.177190 46 H 5.498471 4.863158 4.476400 6.057133 9.519930 47 H 9.759735 8.564853 8.809366 10.753033 13.285376 48 H 7.824524 7.156714 6.530110 8.121822 11.946792 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485543 7.610395 0.000000 44 H 5.806054 4.167960 9.290773 0.000000 45 H 11.653412 9.142799 2.248905 10.002610 0.000000 46 H 8.511201 8.086907 4.799166 7.547042 4.298551 47 H 13.206588 11.058672 4.699851 11.195255 2.451375 48 H 10.553517 10.223876 6.348142 9.081407 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793685148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2484 1011. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000384 -0.000003154 -0.000002106 2 9 0.000000286 -0.000002293 -0.000000807 3 9 -0.000000204 0.000001450 -0.000000261 4 8 -0.000000198 0.000001481 0.000000597 5 7 -0.000000138 -0.000000922 0.000003065 6 7 0.000000062 -0.000000254 -0.000001340 7 7 -0.000000095 0.000000333 0.000003680 8 7 -0.000000028 -0.000001248 0.000005346 9 7 -0.000000321 0.000002375 0.000000032 10 6 -0.000000034 0.000000026 0.000000099 11 6 0.000000090 -0.000000365 -0.000001674 12 6 0.000000122 -0.000001386 0.000001307 13 6 -0.000000100 0.000000437 -0.000000039 14 6 -0.000000031 0.000001107 -0.000002868 15 6 0.000000211 -0.000001063 -0.000001634 16 6 0.000000149 -0.000000735 -0.000000460 17 6 -0.000000178 0.000002000 0.000000407 18 6 0.000000204 -0.000001186 -0.000001544 19 6 0.000000098 -0.000000455 -0.000000486 20 6 -0.000000279 0.000002384 0.000000219 21 6 0.000000097 -0.000001897 0.000003868 22 6 0.000000394 -0.000002840 -0.000001827 23 6 -0.000000131 0.000001130 -0.000000159 24 6 0.000000100 -0.000000451 -0.000001196 25 6 -0.000000204 0.000000349 0.000005058 26 6 0.000000110 -0.000001410 -0.000001237 27 6 -0.000000106 0.000001203 -0.000000697 28 6 0.000000105 -0.000000689 -0.000000821 29 6 -0.000000376 0.000001927 -0.000000462 30 6 -0.000000180 0.000001012 -0.000000564 31 6 0.000000043 0.000001846 -0.000000341 32 1 0.000000242 -0.000001346 -0.000002145 33 1 0.000000130 -0.000001485 0.000001437 34 1 0.000000268 -0.000002481 0.000000849 35 1 -0.000000168 0.000002067 -0.000002433 36 1 -0.000000076 0.000001588 -0.000002916 37 1 0.000000052 0.000000730 -0.000004108 38 1 -0.000000233 0.000001563 0.000001790 39 1 -0.000000369 0.000002957 0.000000637 40 1 0.000000188 -0.000001420 -0.000000854 41 1 -0.000000445 0.000003603 0.000000498 42 1 0.000000278 -0.000002979 0.000003341 43 1 0.000000536 -0.000003833 -0.000001973 44 1 -0.000000341 0.000001205 0.000006062 45 1 0.000000375 -0.000002685 -0.000001572 46 1 -0.000000172 0.000001929 -0.000000628 47 1 0.000000244 -0.000001381 -0.000001023 48 1 -0.000000359 0.000003257 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001644 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 0.000000030 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= -1.46D-11 DEPred=-3.67D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.90777333D-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: 0.62175 0.37825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000166 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 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3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00152 0.00000 0.00000 -0.00000 0.00000 0.00152 D103 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D104 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D105 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D112 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 0.00000 0.00020 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-6.235925D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712713 2.562051 2 9 0 -3.569346 -1.145725 1.730533 3 9 0 -7.009917 -1.112719 -1.440179 4 8 0 -0.873817 0.292702 -1.257327 5 7 0 -2.132564 2.040584 0.733039 6 7 0 1.550755 -1.017043 0.228916 7 7 0 -1.825377 2.744017 -0.379284 8 7 0 -3.487100 3.761015 0.754747 9 7 0 8.663337 0.924520 -1.671495 10 6 0 -1.561682 -0.208900 -0.138294 11 6 0 -0.886402 -1.561302 0.255630 12 6 0 -1.439524 0.801497 1.027120 13 6 0 -3.038334 -0.457152 -0.476494 14 6 0 -0.805043 -2.512128 -0.941762 15 6 0 0.478818 -1.382249 0.865494 16 6 0 -3.969024 -0.908911 0.460808 17 6 0 -3.519362 -0.240492 -1.770141 18 6 0 2.652608 -0.967571 1.054372 19 6 0 -5.304028 -1.136684 0.169128 20 6 0 -4.850818 -0.454912 -2.114221 21 6 0 -3.124136 2.658664 1.393092 22 6 0 2.404560 -1.314494 2.360298 23 6 0 -5.722120 -0.899993 -1.132126 24 6 0 3.949588 -0.565400 0.490616 25 6 0 -2.667990 3.763309 -0.322838 26 6 0 5.112971 -0.515757 1.274687 27 6 0 4.036596 -0.219807 -0.866614 28 6 0 6.325368 -0.133851 0.724843 29 6 0 5.244033 0.163696 -1.428413 30 6 0 6.398421 0.209044 -0.633948 31 6 0 7.646710 0.603370 -1.205786 32 1 0 -1.526323 -2.011772 1.020286 33 1 0 -0.381748 1.026957 1.184779 34 1 0 -1.860924 0.400202 1.948571 35 1 0 -0.152375 -2.098487 -1.711926 36 1 0 -1.796668 -2.676616 -1.370956 37 1 0 -0.403200 -3.478130 -0.625133 38 1 0 -1.073607 1.247784 -1.313400 39 1 0 -2.815781 0.099197 -2.521702 40 1 0 -5.988854 -1.485975 0.932580 41 1 0 -5.210552 -0.283211 -3.122441 42 1 0 -3.537380 2.281068 2.318037 43 1 0 3.087668 -1.359724 3.196363 44 1 0 -2.682498 4.530216 -1.085256 45 1 0 5.078429 -0.778113 2.326778 46 1 0 3.139440 -0.256406 -1.473969 47 1 0 7.217685 -0.099601 1.340654 48 1 0 5.299237 0.428814 -2.478936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610009 4.273436 6.297647 0.000000 5 N 5.074688 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337306 8.722392 3.130958 4.813529 7 N 5.929257 4.756348 6.548233 2.772250 1.351460 8 N 7.155199 5.003501 6.401658 4.786113 2.189777 9 N 9.352502 12.864612 15.806794 9.567029 11.116603 10 C 3.860806 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089697 6.369805 2.393017 3.841149 12 C 3.671438 2.970287 6.386005 2.407820 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919260 14 C 3.916597 4.080390 6.380221 2.823364 5.029360 15 C 1.749877 4.146308 7.840276 3.023483 4.307279 16 C 5.229544 1.352045 3.591979 3.738472 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261121 9.980392 4.400899 5.661283 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958086 3.845186 6.111468 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139849 5.872820 23 C 7.497997 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642547 11.141735 5.201622 6.621366 25 C 7.071408 5.396979 6.623928 4.017142 2.090296 26 C 4.702048 8.717068 12.437494 6.550293 7.702340 27 C 4.977346 8.090294 11.097374 4.952523 6.762159 28 C 6.077176 9.997032 13.545306 7.479252 8.732975 29 C 6.294782 9.453526 12.320253 6.121601 7.912570 30 C 6.766916 10.333564 13.497429 7.299387 8.831812 31 C 8.191442 11.725238 14.758611 8.526344 10.072677 32 H 2.767060 2.329899 6.077169 3.305130 4.107509 33 H 3.269213 3.896046 7.443200 2.597141 2.072888 34 H 3.415763 2.314332 6.347021 3.356147 2.059651 35 H 4.385585 4.943073 6.933359 2.538686 5.199127 36 H 4.784630 3.886547 5.443209 3.111498 5.176060 37 H 3.822175 4.584076 7.064571 3.852314 5.940668 38 H 5.207304 4.606856 6.389665 0.977365 2.436767 39 H 6.469595 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453326 42 H 5.865787 3.476938 6.140072 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185405 6.699320 44 H 8.004490 6.397771 7.120059 4.610581 3.131595 45 H 4.432604 8.676096 12.666097 7.030056 7.904649 46 H 4.910275 7.487825 10.185473 4.056438 6.159633 47 H 6.775010 10.844649 14.532174 8.507398 9.611282 48 H 7.118727 9.942362 12.448719 6.294239 8.255074 6 7 8 9 10 6 N 0.000000 7 N 5.090555 0.000000 8 N 6.963211 2.254247 0.000000 9 N 7.613807 10.723503 12.710841 0.000000 10 C 3.236542 2.974447 4.501665 10.401268 0.000000 11 C 2.497332 4.452029 5.944729 10.054384 1.562104 12 C 3.589706 2.429041 3.609086 10.457795 1.547261 13 C 4.676624 3.424646 4.417045 11.843401 1.535092 14 C 3.025814 5.383728 7.030213 10.099172 2.554001 15 C 1.299097 4.887214 6.495686 8.873773 2.558902 16 C 5.525706 4.317970 4.703920 12.941590 2.577641 17 C 5.505029 3.702886 4.731613 12.238674 2.548810 18 C 1.377645 5.990293 7.755341 6.865801 4.445028 19 C 6.856087 5.240382 5.256580 14.238109 3.867873 20 C 6.840060 4.732488 5.278707 13.591587 3.844895 21 C 6.059763 2.198949 1.324540 12.302174 3.606845 22 C 2.315221 6.470641 7.940419 7.774370 4.816262 23 C 7.400057 5.387967 5.502782 14.510726 4.332961 24 C 2.454968 6.712614 8.607668 5.395741 5.558482 25 C 6.399531 1.323683 1.353564 11.759106 4.127519 26 C 3.746239 7.842349 9.618853 4.833165 6.829471 27 C 2.831109 6.586690 8.664973 4.833637 5.645467 28 C 4.880871 8.714119 10.557244 3.511223 7.934494 29 C 4.216774 7.598374 9.692242 3.511351 6.936929 30 C 5.074219 8.609402 10.595683 2.591959 7.986464 31 C 6.468754 9.746071 11.737807 1.163423 9.305579 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970888 2.734713 4.159713 9.485904 2.161044 34 H 4.074966 3.303581 3.919787 11.141808 2.194439 35 H 2.799472 5.293838 7.179042 9.319709 2.834256 36 H 4.064359 5.510672 6.987079 11.066626 2.768446 37 H 3.256423 6.387342 7.988725 10.133128 3.502421 38 H 3.794134 1.917406 4.051976 9.748888 1.934172 39 H 5.280012 3.544845 4.959304 11.540111 2.710778 40 H 7.586879 6.078516 5.815609 15.075755 4.730490 41 H 7.581911 5.305509 5.861625 14.001738 4.714329 42 H 6.413352 3.228129 2.153288 12.907909 4.017075 43 H 3.359356 7.332392 8.683953 7.746089 5.836163 44 H 7.100673 2.103225 2.150503 11.919425 4.961067 45 H 4.111277 8.209185 9.820552 5.633535 7.105748 46 H 2.449961 5.903413 8.063366 5.652172 4.887416 47 H 5.847372 9.634383 11.394738 3.494535 8.903737 48 H 4.845006 7.780028 9.937806 3.494976 7.277190 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814221 4.491227 17 C 3.575019 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458239 5.915311 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833921 5.829797 20 C 4.749409 4.804531 2.442796 4.687760 6.176057 21 C 4.910131 2.533953 3.634697 6.129178 5.439542 22 C 3.914202 4.586040 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943059 5.585586 7.055357 5.333663 3.585250 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688172 8.337496 6.627294 4.732190 27 C 5.224457 5.883637 7.089652 5.357410 4.124227 28 C 7.366641 7.826864 9.445986 7.699125 5.980002 29 C 6.587401 7.148872 8.359976 6.632358 5.509920 30 C 7.549446 8.033899 9.461551 7.706453 6.310486 31 C 8.923875 9.358674 10.762283 9.011557 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150479 2.578137 34 H 2.768256 1.089811 2.828832 4.236812 3.134419 35 H 2.167635 4.191544 3.542462 1.090975 2.748544 36 H 2.172163 4.239764 2.695888 1.092971 3.443099 37 H 2.164129 4.703096 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751623 39 H 3.767404 3.870587 2.131180 3.654900 4.951985 40 H 5.147713 5.092923 3.427759 5.606964 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103432 2.873429 3.944148 6.408329 5.626689 43 H 4.947907 5.465525 7.199473 5.797008 3.498508 44 H 6.490803 4.462114 5.036968 7.289721 6.982592 45 H 6.362566 6.831397 8.593206 6.950208 4.863820 46 H 4.571835 5.323676 6.261002 4.574983 3.717461 47 H 8.306027 8.709624 10.421890 8.682964 6.876285 48 H 7.049861 7.605407 8.620313 6.947969 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648442 6.826400 0.000000 19 C 1.385349 2.783695 8.007516 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308984 6.828989 4.544742 4.997702 22 C 6.662968 7.301155 1.373800 8.015932 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926115 7.810365 1.470278 9.276805 9.178481 25 C 4.912884 4.341652 7.251668 5.585755 5.076138 26 C 9.126862 9.157725 2.511187 10.493887 10.524519 27 C 8.144131 7.609816 2.482894 9.442493 8.977635 28 C 10.326904 10.156526 3.780587 11.685775 11.535618 29 C 9.465731 8.779364 3.762907 10.747311 10.137012 30 C 10.484858 9.992769 4.273870 11.806914 11.365625 31 C 11.831729 11.212126 5.702387 13.139246 12.575111 32 H 2.737902 3.859549 4.307549 3.970051 4.827133 33 H 4.140081 4.492505 3.633520 5.471903 5.749080 34 H 2.893321 4.121859 4.800247 4.169340 5.116343 35 H 4.550020 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010269 5.347814 4.128537 3.849187 37 H 4.527168 4.637219 4.296697 5.489201 5.580191 38 H 4.022759 2.899189 4.939516 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657854 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803310 7.103975 4.406800 5.371743 43 H 7.581781 8.340964 2.220628 8.923814 9.593777 44 H 5.799100 4.891734 7.954057 6.368646 5.532800 45 H 9.238796 9.539171 2.745818 10.610345 10.881952 46 H 7.395904 6.665404 2.671193 8.646780 8.018326 47 H 11.250404 11.179494 4.655669 12.619085 12.558311 48 H 9.814900 8.872319 4.630205 11.040482 10.194979 21 22 23 24 25 21 C 0.000000 22 C 6.876624 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826022 2.538496 9.812603 0.000000 25 C 2.091106 7.662510 5.632854 7.949324 0.000000 26 C 8.828415 3.025231 11.105836 1.403814 9.022519 27 C 8.041639 3.778206 9.785995 1.403238 7.817441 28 C 9.876124 4.409236 12.213815 2.425990 9.857280 29 C 9.176710 4.960038 11.021603 2.426899 8.762397 30 C 10.039354 5.218966 12.181366 2.803782 9.743171 31 C 11.268963 6.623842 13.453295 4.232318 10.823947 32 H 4.950248 4.211136 4.844961 5.688421 6.038124 33 H 3.197898 3.824625 6.131945 4.666683 3.871360 34 H 2.646679 4.615632 5.107841 6.067954 4.137770 35 H 6.411161 4.871916 5.726659 4.901800 6.528287 36 H 6.153644 5.781691 4.315391 6.398604 6.582581 37 H 7.009776 4.634397 5.932516 5.354965 7.593358 38 H 3.677003 5.670888 5.123913 5.636896 3.138651 39 H 4.687383 7.285904 3.372849 7.435453 4.275811 40 H 5.059319 8.515702 2.162760 9.990766 6.337128 41 H 5.779082 9.440016 2.145572 9.850988 5.538657 42 H 1.081144 6.945251 5.176472 8.215628 3.150730 43 H 7.614837 1.080596 9.826471 2.948715 8.471000 44 H 3.136871 8.480014 6.223236 8.510771 1.081498 45 H 8.942331 2.727343 11.341549 2.165877 9.362263 46 H 7.479977 4.044898 8.891474 2.147419 7.156077 47 H 10.703459 5.067722 13.198251 3.408812 10.743176 48 H 9.535095 5.902241 11.182573 3.410022 8.901927 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141465 8.078547 7.521070 8.394646 33 H 5.707889 5.028360 6.822347 6.262859 7.067351 34 H 7.065998 6.564330 8.294462 7.870221 8.655792 35 H 6.256897 4.668133 7.194358 5.858247 7.028489 36 H 7.707909 6.349586 8.765015 7.592242 8.719502 37 H 6.543173 5.512419 7.634151 6.767525 7.736755 38 H 6.934120 5.335506 7.797960 6.411010 7.574420 39 H 8.812255 7.056639 9.703348 8.133882 9.406232 40 H 11.149389 10.264011 12.389973 11.596268 12.600463 41 H 11.223366 9.518536 12.161470 10.600367 11.882894 42 H 9.150923 8.588452 10.278322 9.779180 10.570130 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581259 8.231449 10.303962 9.056166 10.066742 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387512 3.251304 0.000000 34 H 10.019299 2.606010 1.778809 0.000000 35 H 8.269337 3.059451 4.267542 4.749930 0.000000 36 H 9.998149 2.496626 4.717015 4.526610 1.776005 37 H 9.044161 2.473664 4.855105 4.877537 1.774104 38 H 8.744757 4.034321 2.601602 3.461029 3.493569 39 H 10.556966 4.320251 4.530259 4.581015 3.546729 40 H 13.959461 4.494256 6.149639 4.650774 6.436853 41 H 13.029534 5.807207 6.601971 6.115736 5.556072 42 H 11.845500 4.914975 3.579816 2.546501 6.846851 43 H 6.634570 5.142897 4.666859 5.398416 5.927474 44 H 11.051116 6.969049 4.766480 5.190001 7.122776 45 H 4.580783 6.844821 5.863103 7.048836 6.739126 46 H 4.596370 5.574223 4.595077 6.094962 3.779673 47 H 2.676302 8.956378 7.684063 9.112657 8.223842 48 H 2.676193 8.049178 6.786323 8.418524 6.057691 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990870 4.822595 0.000000 39 H 3.173002 4.713256 2.411310 0.000000 40 H 4.929333 6.131450 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420076 7.187050 4.508347 5.357643 4.703172 43 H 6.815523 5.592641 6.667329 8.347181 9.355421 44 H 7.266687 8.339095 3.662641 4.659943 7.155292 45 H 8.033960 6.786171 7.429852 9.305696 11.177191 46 H 5.498472 4.863160 4.476398 6.057132 9.519930 47 H 9.759734 8.564851 8.809369 10.753035 13.285376 48 H 7.824524 7.156715 6.530109 8.121822 11.946792 41 42 43 44 45 41 H 0.000000 42 H 6.242903 0.000000 43 H 10.485543 7.610394 0.000000 44 H 5.806054 4.167960 9.290773 0.000000 45 H 11.653413 9.142802 2.248905 10.002615 0.000000 46 H 8.511201 8.086904 4.799166 7.547040 4.298551 47 H 13.206589 11.058675 4.699851 11.195261 2.451375 48 H 10.553518 10.223874 6.348142 9.081406 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741627 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1793886860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000437 -0.000003157 -0.000002104 2 9 0.000000293 -0.000002314 -0.000000772 3 9 -0.000000162 0.000001463 -0.000000253 4 8 -0.000000188 0.000001480 0.000000607 5 7 -0.000000033 -0.000000984 0.000002952 6 7 0.000000081 -0.000000217 -0.000001359 7 7 -0.000000157 0.000000344 0.000003742 8 7 -0.000000031 -0.000001107 0.000005315 9 7 -0.000000324 0.000002395 0.000000030 10 6 -0.000000016 0.000000070 0.000000086 11 6 0.000000084 -0.000000363 -0.000001698 12 6 0.000000109 -0.000001372 0.000001311 13 6 -0.000000054 0.000000437 -0.000000027 14 6 -0.000000031 0.000001098 -0.000002864 15 6 0.000000185 -0.000001090 -0.000001637 16 6 0.000000104 -0.000000753 -0.000000453 17 6 -0.000000232 0.000002012 0.000000343 18 6 0.000000196 -0.000001203 -0.000001453 19 6 0.000000070 -0.000000458 -0.000000522 20 6 -0.000000285 0.000002381 0.000000251 21 6 0.000000074 -0.000001887 0.000003823 22 6 0.000000393 -0.000002840 -0.000001850 23 6 -0.000000130 0.000001128 -0.000000170 24 6 0.000000104 -0.000000463 -0.000001149 25 6 -0.000000170 0.000000280 0.000005087 26 6 0.000000146 -0.000001345 -0.000001244 27 6 -0.000000112 0.000001146 -0.000000721 28 6 0.000000084 -0.000000632 -0.000000857 29 6 -0.000000287 0.000001890 -0.000000477 30 6 -0.000000162 0.000001004 -0.000000528 31 6 -0.000000013 0.000001820 -0.000000315 32 1 0.000000229 -0.000001343 -0.000002137 33 1 0.000000131 -0.000001500 0.000001437 34 1 0.000000260 -0.000002497 0.000000867 35 1 -0.000000162 0.000002074 -0.000002438 36 1 -0.000000084 0.000001589 -0.000002917 37 1 0.000000053 0.000000728 -0.000004105 38 1 -0.000000241 0.000001547 0.000001811 39 1 -0.000000366 0.000002963 0.000000644 40 1 0.000000194 -0.000001422 -0.000000858 41 1 -0.000000438 0.000003606 0.000000512 42 1 0.000000244 -0.000003007 0.000003399 43 1 0.000000515 -0.000003834 -0.000002001 44 1 -0.000000340 0.000001211 0.000006071 45 1 0.000000365 -0.000002648 -0.000001566 46 1 -0.000000188 0.000001891 -0.000000650 47 1 0.000000213 -0.000001343 -0.000001031 48 1 -0.000000354 0.000003224 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001642 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 0.000000056 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 Trust test= 0.00D+00 RLast= 6.03D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.40503679D-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: 0.16837 0.83163 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 -0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 0.00000 0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 -0.00000 2.09569 A54 1.92703 0.00000 0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 0.00000 -0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A59 2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 0.00000 2.11095 A73 2.07405 -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 0.000005 0.000004 NO Predicted change in Energy=-1.755913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712723 2.562049 2 9 0 -3.569345 -1.145723 1.730534 3 9 0 -7.009919 -1.112714 -1.440173 4 8 0 -0.873817 0.292698 -1.257330 5 7 0 -2.132559 2.040583 0.733036 6 7 0 1.550753 -1.017045 0.228916 7 7 0 -1.825372 2.744015 -0.379289 8 7 0 -3.487090 3.761018 0.754745 9 7 0 8.663333 0.924533 -1.671490 10 6 0 -1.561682 -0.208903 -0.138296 11 6 0 -0.886404 -1.561305 0.255629 12 6 0 -1.439521 0.801496 1.027117 13 6 0 -3.038334 -0.457153 -0.476494 14 6 0 -0.805045 -2.512132 -0.941763 15 6 0 0.478817 -1.382254 0.865492 16 6 0 -3.969024 -0.908909 0.460809 17 6 0 -3.519364 -0.240494 -1.770140 18 6 0 2.652607 -0.967575 1.054371 19 6 0 -5.304028 -1.136680 0.169132 20 6 0 -4.850820 -0.454911 -2.114219 21 6 0 -3.124128 2.658666 1.393090 22 6 0 2.404560 -1.314502 2.360296 23 6 0 -5.722122 -0.899990 -1.132122 24 6 0 3.949586 -0.565400 0.490616 25 6 0 -2.667982 3.763308 -0.322842 26 6 0 5.112968 -0.515755 1.274688 27 6 0 4.036595 -0.219807 -0.866614 28 6 0 6.325365 -0.133846 0.724846 29 6 0 5.244030 0.163700 -1.428411 30 6 0 6.398418 0.209051 -0.633945 31 6 0 7.646706 0.603381 -1.205782 32 1 0 -1.526324 -2.011774 1.020285 33 1 0 -0.381744 1.026953 1.184775 34 1 0 -1.860921 0.400202 1.948569 35 1 0 -0.152376 -2.098492 -1.711927 36 1 0 -1.796671 -2.676618 -1.370957 37 1 0 -0.403204 -3.478134 -0.625134 38 1 0 -1.073606 1.247780 -1.313404 39 1 0 -2.815783 0.099194 -2.521702 40 1 0 -5.988854 -1.485969 0.932585 41 1 0 -5.210555 -0.283211 -3.122439 42 1 0 -3.537371 2.281072 2.318037 43 1 0 3.087668 -1.359735 3.196361 44 1 0 -2.682490 4.530215 -1.085260 45 1 0 5.078426 -0.778111 2.326780 46 1 0 3.139439 -0.256407 -1.473969 47 1 0 7.217681 -0.099593 1.340658 48 1 0 5.299235 0.428818 -2.478934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436864 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610012 4.273436 6.297647 0.000000 5 N 5.074692 3.634818 6.201191 2.932762 0.000000 6 N 2.562362 5.337305 8.722392 3.130957 4.813524 7 N 5.929260 4.756348 6.548233 2.772250 1.351461 8 N 7.155203 5.003502 6.401661 4.786114 2.189776 9 N 9.352502 12.864608 15.806794 9.567026 11.116591 10 C 3.860808 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089697 6.369806 2.393017 3.841149 12 C 3.671441 2.970287 6.386005 2.407820 1.449870 13 C 5.017451 2.372146 4.139073 2.420148 2.919260 14 C 3.916596 4.080392 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023484 4.307278 16 C 5.229543 1.352045 3.591979 3.738471 3.485143 17 C 6.259290 3.616166 3.612980 2.747032 3.659567 18 C 2.537943 6.261119 9.980392 4.400899 5.661279 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660826 21 C 5.958089 3.845187 6.111470 4.205524 1.341979 22 C 1.711924 6.009378 10.154639 5.139850 5.872820 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642544 11.141735 5.201621 6.621359 25 C 7.071412 5.396980 6.623930 4.017142 2.090296 26 C 4.702047 8.717065 12.437493 6.550291 7.702332 27 C 4.977346 8.090291 11.097375 4.952521 6.762152 28 C 6.077176 9.997028 13.545305 7.479250 8.732965 29 C 6.294782 9.453523 12.320254 6.121598 7.912560 30 C 6.766916 10.333560 13.497429 7.299385 8.831801 31 C 8.191442 11.725234 14.758611 8.526342 10.072665 32 H 2.767059 2.329899 6.077168 3.305130 4.107509 33 H 3.269217 3.896045 7.443200 2.597141 2.072888 34 H 3.415766 2.314332 6.347021 3.356147 2.059651 35 H 4.385584 4.943074 6.933362 2.538686 5.199127 36 H 4.784628 3.886549 5.443211 3.111496 5.176060 37 H 3.822171 4.584077 7.064573 3.852314 5.940668 38 H 5.207308 4.606856 6.389665 0.977365 2.436767 39 H 6.469596 4.494351 4.497689 2.325363 3.850859 40 H 6.938578 2.570315 2.609957 5.841488 5.229475 41 H 8.361062 5.195079 2.599193 4.755796 5.453327 42 H 5.865790 3.476939 6.140075 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185407 6.699320 44 H 8.004494 6.397771 7.120060 4.610581 3.131596 45 H 4.432604 8.676092 12.666096 7.030055 7.904641 46 H 4.910275 7.487823 10.185474 4.056436 6.159626 47 H 6.775010 10.844645 14.532173 8.507396 9.611272 48 H 7.118727 9.942359 12.448720 6.294237 8.255065 6 7 8 9 10 6 N 0.000000 7 N 5.090551 0.000000 8 N 6.963206 2.254247 0.000000 9 N 7.613807 10.723491 12.710824 0.000000 10 C 3.236540 2.974447 4.501665 10.401264 0.000000 11 C 2.497332 4.452029 5.944730 10.054385 1.562104 12 C 3.589701 2.429041 3.609086 10.457786 1.547261 13 C 4.676623 3.424646 4.417046 11.843399 1.535092 14 C 3.025815 5.383728 7.030214 10.099176 2.554001 15 C 1.299097 4.887214 6.495685 8.873773 2.558902 16 C 5.525705 4.317970 4.703922 12.941587 2.577641 17 C 5.505029 3.702886 4.731615 12.238673 2.548810 18 C 1.377645 5.990290 7.755336 6.865801 4.445027 19 C 6.856086 5.240382 5.256582 14.238107 3.867873 20 C 6.840060 4.732488 5.278710 13.591586 3.844895 21 C 6.059758 2.198949 1.324540 12.302159 3.606845 22 C 2.315221 6.470642 7.940418 7.774370 4.816263 23 C 7.400057 5.387967 5.502784 14.510725 4.332961 24 C 2.454968 6.712608 8.607659 5.395741 5.558479 25 C 6.399526 1.323683 1.353564 11.759090 4.127520 26 C 3.746239 7.842341 9.618842 4.833166 6.829469 27 C 2.831109 6.586682 8.664964 4.833638 5.645464 28 C 4.880871 8.714110 10.557231 3.511223 7.934491 29 C 4.216774 7.598364 9.692230 3.511351 6.936927 30 C 5.074219 8.609392 10.595669 2.591960 7.986460 31 C 6.468754 9.746060 11.737792 1.163423 9.305576 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970882 2.734713 4.159712 9.485893 2.161044 34 H 4.074962 3.303581 3.919787 11.141799 2.194438 35 H 2.799473 5.293838 7.179042 9.319713 2.834256 36 H 4.064361 5.510671 6.987080 11.066630 2.768446 37 H 3.256426 6.387342 7.988726 10.133136 3.502421 38 H 3.794132 1.917405 4.051976 9.748882 1.934172 39 H 5.280012 3.544845 4.959306 11.540110 2.710778 40 H 7.586878 6.078516 5.815611 15.075753 4.730490 41 H 7.581911 5.305510 5.861627 14.001738 4.714329 42 H 6.413346 3.228129 2.153288 12.907893 4.017076 43 H 3.359356 7.332393 8.683953 7.746089 5.836164 44 H 7.100669 2.103225 2.150503 11.919409 4.961067 45 H 4.111277 8.209178 9.820542 5.633535 7.105746 46 H 2.449961 5.903407 8.063359 5.652172 4.887414 47 H 5.847372 9.634373 11.394724 3.494536 8.903734 48 H 4.845006 7.780018 9.937793 3.494976 7.277187 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814223 4.491227 17 C 3.575019 3.638150 1.397087 3.635117 4.922969 18 C 3.676289 4.458235 5.915310 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833922 5.829797 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910131 2.533953 3.634698 6.129179 5.439541 22 C 3.914202 4.586040 6.197380 4.758095 2.438752 23 C 5.074186 5.089012 2.797976 5.178116 6.532587 24 C 4.943060 5.585580 7.055356 5.333665 3.585250 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688165 8.337494 6.627296 4.732190 27 C 5.224457 5.883631 7.089651 5.357413 4.124227 28 C 7.366641 7.826856 9.445983 7.699128 5.980002 29 C 6.587401 7.148864 8.359974 6.632361 5.509920 30 C 7.549446 8.033891 9.461549 7.706456 6.310486 31 C 8.923875 9.358665 10.762281 9.011560 7.720852 32 H 1.094130 2.814617 2.635027 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150478 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134418 35 H 2.167635 4.191543 3.542463 1.090975 2.748544 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787767 3.751624 39 H 3.767403 3.870587 2.131180 3.654900 4.951986 40 H 5.147713 5.092923 3.427759 5.606966 6.468851 41 H 5.634106 5.711051 3.427801 5.397402 7.034234 42 H 5.103432 2.873429 3.944150 6.408331 5.626688 43 H 4.947907 5.465526 7.199474 5.797008 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982591 45 H 6.362566 6.831391 8.593204 6.950210 4.863820 46 H 4.571835 5.323670 6.261001 4.574985 3.717461 47 H 8.306027 8.709616 10.421888 8.682968 6.876285 48 H 7.049861 7.605400 8.620311 6.947972 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007515 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828984 4.544743 4.997704 22 C 6.662967 7.301155 1.373800 8.015931 8.567422 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926113 7.810364 1.470278 9.276804 9.178481 25 C 4.912885 4.341653 7.251664 5.585756 5.076139 26 C 9.126860 9.157724 2.511187 10.493885 10.524518 27 C 8.144130 7.609816 2.482894 9.442492 8.977635 28 C 10.326901 10.156525 3.780587 11.685772 11.535618 29 C 9.465729 8.779364 3.762907 10.747310 10.137012 30 C 10.484855 9.992769 4.273870 11.806913 11.365625 31 C 11.831726 11.212125 5.702388 13.139244 12.575111 32 H 2.737902 3.859548 4.307549 3.970050 4.827133 33 H 4.140081 4.492505 3.633515 5.471903 5.749080 34 H 2.893320 4.121859 4.800243 4.169340 5.116343 35 H 4.550021 3.846057 4.098696 5.568033 4.993853 36 H 3.346533 3.010269 5.347814 4.128540 3.849188 37 H 4.527169 4.637220 4.296699 5.489202 5.580192 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657853 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103970 4.406802 5.371745 43 H 7.581780 8.340965 2.220628 8.923813 9.593777 44 H 5.799101 4.891736 7.954054 6.368647 5.532802 45 H 9.238794 9.539170 2.745818 10.610343 10.881951 46 H 7.395903 6.665405 2.671192 8.646780 8.018327 47 H 11.250401 11.179493 4.655670 12.619082 12.558310 48 H 9.814898 8.872319 4.630205 11.040481 10.194980 21 22 23 24 25 21 C 0.000000 22 C 6.876623 0.000000 23 C 5.078415 8.855042 0.000000 24 C 7.826014 2.538496 9.812602 0.000000 25 C 2.091106 7.662510 5.632855 7.949317 0.000000 26 C 8.828405 3.025230 11.105835 1.403814 9.022509 27 C 8.041630 3.778206 9.785995 1.403238 7.817432 28 C 9.876112 4.409236 12.213814 2.425990 9.857268 29 C 9.176699 4.960038 11.021603 2.426899 8.762386 30 C 10.039341 5.218966 12.181365 2.803782 9.743159 31 C 11.268949 6.623843 13.453294 4.232318 10.823933 32 H 4.950249 4.211136 4.844960 5.688421 6.038124 33 H 3.197898 3.824625 6.131945 4.666676 3.871360 34 H 2.646679 4.615631 5.107840 6.067949 4.137770 35 H 6.411162 4.871916 5.726662 4.901802 6.528287 36 H 6.153646 5.781691 4.315393 6.398606 6.582582 37 H 7.009777 4.634396 5.932517 5.354969 7.593358 38 H 3.677003 5.670890 5.123913 5.636893 3.138651 39 H 4.687385 7.285905 3.372849 7.435453 4.275812 40 H 5.059320 8.515700 2.162760 9.990764 6.337129 41 H 5.779085 9.440016 2.145572 9.850988 5.538659 42 H 1.081144 6.945249 5.176475 8.215619 3.150730 43 H 7.614837 1.080596 9.826471 2.948715 8.471001 44 H 3.136871 8.480015 6.223237 8.510764 1.081498 45 H 8.942321 2.727343 11.341547 2.165877 9.362255 46 H 7.479970 4.044898 8.891475 2.147419 7.156071 47 H 10.703446 5.067722 13.198250 3.408812 10.743164 48 H 9.535084 5.902241 11.182573 3.410022 8.901916 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810507 6.141466 8.078547 7.521070 8.394646 33 H 5.707881 5.028352 6.822338 6.262850 7.067341 34 H 7.065991 6.564324 8.294454 7.870213 8.655784 35 H 6.256899 4.668136 7.194361 5.858250 7.028493 36 H 7.707911 6.349588 8.765018 7.592245 8.719504 37 H 6.543177 5.512424 7.634156 6.767530 7.736761 38 H 6.934117 5.335502 7.797956 6.411005 7.574415 39 H 8.812255 7.056639 9.703348 8.133882 9.406232 40 H 11.149386 10.264010 12.389971 11.596267 12.600461 41 H 11.223366 9.518537 12.161470 10.600368 11.882894 42 H 9.150912 8.588443 10.278309 9.779169 10.570117 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581249 8.231440 10.303950 9.056154 10.066729 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387502 3.251305 0.000000 34 H 10.019291 2.606011 1.778809 0.000000 35 H 8.269340 3.059451 4.267540 4.749930 0.000000 36 H 9.998152 2.496627 4.717014 4.526611 1.776005 37 H 9.044168 2.473664 4.855104 4.877537 1.774104 38 H 8.744751 4.034321 2.601602 3.461029 3.493569 39 H 10.556966 4.320250 4.530260 4.581015 3.546730 40 H 13.959459 4.494256 6.149639 4.650774 6.436855 41 H 13.029535 5.807206 6.601972 6.115736 5.556074 42 H 11.845486 4.914977 3.579815 2.546501 6.846852 43 H 6.634570 5.142897 4.666860 5.398415 5.927473 44 H 11.051101 6.969050 4.766480 5.190001 7.122776 45 H 4.580784 6.844821 5.863096 7.048829 6.739128 46 H 4.596370 5.574223 4.595070 6.094957 3.779675 47 H 2.676302 8.956378 7.684053 9.112649 8.223845 48 H 2.676193 8.049179 6.786313 8.418517 6.057694 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.173001 4.713256 2.411310 0.000000 40 H 4.929336 6.131451 6.056196 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420079 7.187052 4.508347 5.357645 4.703174 43 H 6.815522 5.592640 6.667331 8.347182 9.355419 44 H 7.266687 8.339095 3.662641 4.659944 7.155293 45 H 8.033962 6.786176 7.429849 9.305695 11.177188 46 H 5.498473 4.863164 4.476394 6.057133 9.519930 47 H 9.759737 8.564857 8.809364 10.753034 13.285373 48 H 7.824527 7.156721 6.530104 8.121822 11.946791 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485544 7.610392 0.000000 44 H 5.806055 4.167960 9.290775 0.000000 45 H 11.653413 9.142791 2.248905 10.002607 0.000000 46 H 8.511202 8.086897 4.799166 7.547033 4.298550 47 H 13.206589 11.058661 4.699851 11.195248 2.451375 48 H 10.553519 10.223863 6.348142 9.081394 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741626 0.0622690 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1795137024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 324. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3023 2454. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2455. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000511 -0.000003124 -0.000002091 2 9 0.000000305 -0.000002309 -0.000000743 3 9 -0.000000119 0.000001461 -0.000000239 4 8 -0.000000203 0.000001500 0.000000602 5 7 0.000000145 -0.000000991 0.000002727 6 7 0.000000153 -0.000000226 -0.000001440 7 7 -0.000000253 0.000000397 0.000003858 8 7 -0.000000157 -0.000000979 0.000005230 9 7 -0.000000302 0.000002373 0.000000026 10 6 0.000000009 0.000000135 0.000000069 11 6 0.000000086 -0.000000394 -0.000001733 12 6 0.000000093 -0.000001322 0.000001323 13 6 0.000000010 0.000000442 -0.000000008 14 6 -0.000000038 0.000001086 -0.000002863 15 6 0.000000115 -0.000001083 -0.000001580 16 6 0.000000057 -0.000000777 -0.000000416 17 6 -0.000000301 0.000002017 0.000000255 18 6 0.000000191 -0.000001245 -0.000001319 19 6 0.000000031 -0.000000453 -0.000000559 20 6 -0.000000294 0.000002363 0.000000288 21 6 0.000000090 -0.000001905 0.000003873 22 6 0.000000367 -0.000002817 -0.000001880 23 6 -0.000000115 0.000001136 -0.000000199 24 6 0.000000109 -0.000000472 -0.000001099 25 6 -0.000000070 0.000000120 0.000005099 26 6 0.000000209 -0.000001381 -0.000001274 27 6 -0.000000139 0.000001209 -0.000000716 28 6 0.000000084 -0.000000687 -0.000000900 29 6 -0.000000223 0.000001967 -0.000000493 30 6 -0.000000140 0.000000992 -0.000000483 31 6 -0.000000097 0.000001812 -0.000000288 32 1 0.000000214 -0.000001349 -0.000002128 33 1 0.000000129 -0.000001510 0.000001434 34 1 0.000000255 -0.000002521 0.000000902 35 1 -0.000000152 0.000002083 -0.000002448 36 1 -0.000000092 0.000001587 -0.000002920 37 1 0.000000055 0.000000726 -0.000004101 38 1 -0.000000238 0.000001531 0.000001818 39 1 -0.000000367 0.000002965 0.000000648 40 1 0.000000201 -0.000001421 -0.000000854 41 1 -0.000000426 0.000003601 0.000000528 42 1 0.000000202 -0.000003045 0.000003483 43 1 0.000000479 -0.000003827 -0.000002038 44 1 -0.000000360 0.000001216 0.000006080 45 1 0.000000367 -0.000002677 -0.000001588 46 1 -0.000000215 0.000001925 -0.000000664 47 1 0.000000196 -0.000001378 -0.000001057 48 1 -0.000000363 0.000003249 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 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= -1.82D-11 DEPred=-1.76D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-8.07030374D-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: 0.89768 0.10232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001188 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 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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 0.000012 0.000004 NO Predicted change in Energy=-1.333330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712702 2.562054 2 9 0 -3.569347 -1.145731 1.730530 3 9 0 -7.009913 -1.112725 -1.440187 4 8 0 -0.873817 0.292709 -1.257322 5 7 0 -2.132570 2.040585 0.733044 6 7 0 1.550756 -1.017041 0.228916 7 7 0 -1.825382 2.744021 -0.379277 8 7 0 -3.487109 3.761013 0.754751 9 7 0 8.663342 0.924503 -1.671502 10 6 0 -1.561683 -0.208897 -0.138292 11 6 0 -0.886401 -1.561299 0.255631 12 6 0 -1.439529 0.801499 1.027125 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805040 -2.512123 -0.941761 15 6 0 0.478819 -1.382244 0.865495 16 6 0 -3.969024 -0.908915 0.460805 17 6 0 -3.519360 -0.240489 -1.770141 18 6 0 2.652609 -0.967567 1.054372 19 6 0 -5.304027 -1.136690 0.169123 20 6 0 -4.850815 -0.454911 -2.114224 21 6 0 -3.124146 2.658661 1.393094 22 6 0 2.404561 -1.314485 2.360299 23 6 0 -5.722118 -0.899997 -1.132131 24 6 0 3.949589 -0.565399 0.490615 25 6 0 -2.667996 3.763310 -0.322831 26 6 0 5.112973 -0.515754 1.274686 27 6 0 4.036599 -0.219814 -0.866617 28 6 0 6.325370 -0.133853 0.724841 29 6 0 5.244036 0.163686 -1.428417 30 6 0 6.398424 0.209036 -0.633952 31 6 0 7.646714 0.603358 -1.205792 32 1 0 -1.526321 -2.011770 1.020287 33 1 0 -0.381754 1.026960 1.184786 34 1 0 -1.860930 0.400201 1.948574 35 1 0 -0.152373 -2.098481 -1.711926 36 1 0 -1.796666 -2.676613 -1.370955 37 1 0 -0.403195 -3.478124 -0.625133 38 1 0 -1.073608 1.247790 -1.313394 39 1 0 -2.815779 0.099203 -2.521700 40 1 0 -5.988853 -1.485984 0.932573 41 1 0 -5.210548 -0.283209 -3.122444 42 1 0 -3.537392 2.281062 2.318038 43 1 0 3.087669 -1.359712 3.196365 44 1 0 -2.682504 4.530219 -1.085247 45 1 0 5.078430 -0.778105 2.326779 46 1 0 3.139443 -0.256414 -1.473972 47 1 0 7.217687 -0.099600 1.340652 48 1 0 5.299241 0.428798 -2.478941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610006 4.273436 6.297647 0.000000 5 N 5.074683 3.634819 6.201191 2.932761 0.000000 6 N 2.562362 5.337309 8.722392 3.130959 4.813534 7 N 5.929251 4.756350 6.548235 2.772250 1.351460 8 N 7.155195 5.003503 6.401658 4.786113 2.189777 9 N 9.352502 12.864617 15.806794 9.567032 11.116618 10 C 3.860804 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089696 6.369805 2.393017 3.841149 12 C 3.671434 2.970288 6.386005 2.407820 1.449870 13 C 5.017450 2.372146 4.139073 2.420148 2.919260 14 C 3.916600 4.080388 6.380219 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023482 4.307279 16 C 5.229544 1.352045 3.591979 3.738472 3.485144 17 C 6.259289 3.616167 3.612980 2.747032 3.659566 18 C 2.537943 6.261124 9.980393 4.400898 5.661287 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405380 4.111147 2.355579 4.136391 4.660825 21 C 5.958083 3.845187 6.111466 4.205523 1.341979 22 C 1.711924 6.009382 10.154641 5.139846 5.872820 23 C 7.497998 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642551 11.141735 5.201623 6.621374 25 C 7.071402 5.396982 6.623930 4.017142 2.090296 26 C 4.702048 8.717072 12.437495 6.550292 7.702346 27 C 4.977346 8.090297 11.097374 4.952526 6.762172 28 C 6.077176 9.997037 13.545306 7.479252 8.732983 29 C 6.294782 9.453531 12.320253 6.121604 7.912584 30 C 6.766916 10.333569 13.497429 7.299389 8.831824 31 C 8.191442 11.725243 14.758611 8.526347 10.072691 32 H 2.767061 2.329898 6.077170 3.305130 4.107508 33 H 3.269206 3.896046 7.443200 2.597141 2.072888 34 H 3.415761 2.314333 6.347021 3.356147 2.059651 35 H 4.385588 4.943071 6.933355 2.538687 5.199127 36 H 4.784632 3.886542 5.443206 3.111500 5.176060 37 H 3.822178 4.584073 7.064570 3.852315 5.940668 38 H 5.207299 4.606857 6.389666 0.977364 2.436767 39 H 6.469594 4.494351 4.497689 2.325363 3.850857 40 H 6.938581 2.570315 2.609957 5.841488 5.229476 41 H 8.361062 5.195079 2.599193 4.755796 5.453325 42 H 5.865785 3.476938 6.140069 4.881740 2.131563 43 H 2.446002 6.819848 11.113945 6.185401 6.699318 44 H 8.004484 6.397773 7.120061 4.610581 3.131595 45 H 4.432604 8.676100 12.666098 7.030054 7.904652 46 H 4.910275 7.487829 10.185472 4.056442 6.159646 47 H 6.775010 10.844654 14.532175 8.507398 9.611290 48 H 7.118727 9.942366 12.448718 6.294245 8.255091 6 7 8 9 10 6 N 0.000000 7 N 5.090559 0.000000 8 N 6.963217 2.254248 0.000000 9 N 7.613807 10.723517 12.710860 0.000000 10 C 3.236544 2.974447 4.501664 10.401273 0.000000 11 C 2.497332 4.452030 5.944729 10.054385 1.562104 12 C 3.589711 2.429041 3.609086 10.457807 1.547261 13 C 4.676625 3.424647 4.417044 11.843404 1.535092 14 C 3.025811 5.383729 7.030213 10.099167 2.554001 15 C 1.299098 4.887214 6.495687 8.873773 2.558902 16 C 5.525707 4.317972 4.703921 12.941593 2.577641 17 C 5.505029 3.702887 4.731611 12.238675 2.548810 18 C 1.377645 5.990295 7.755346 6.865801 4.445030 19 C 6.856088 5.240385 5.256581 14.238111 3.867873 20 C 6.840060 4.732489 5.278705 13.591587 3.844895 21 C 6.059769 2.198949 1.324540 12.302192 3.606844 22 C 2.315221 6.470638 7.940418 7.774370 4.816261 23 C 7.400057 5.387969 5.502781 14.510726 4.332961 24 C 2.454968 6.712620 8.607677 5.395741 5.558484 25 C 6.399535 1.323683 1.353564 11.759122 4.127519 26 C 3.746239 7.842352 9.618861 4.833166 6.829473 27 C 2.831109 6.586701 8.664987 4.833638 5.645471 28 C 4.880871 8.714126 10.557255 3.511224 7.934497 29 C 4.216774 7.598387 9.692259 3.511351 6.936934 30 C 5.074219 8.609413 10.595698 2.591960 7.986467 31 C 6.468754 9.746084 11.737825 1.163423 9.305584 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970895 2.734712 4.159713 9.485918 2.161044 34 H 4.074973 3.303581 3.919787 11.141820 2.194439 35 H 2.799470 5.293839 7.179041 9.319705 2.834255 36 H 4.064358 5.510674 6.987078 11.066622 2.768446 37 H 3.256419 6.387343 7.988724 10.133120 3.502421 38 H 3.794136 1.917406 4.051975 9.748894 1.934172 39 H 5.280012 3.544845 4.959301 11.540111 2.710778 40 H 7.586880 6.078519 5.815610 15.075758 4.730490 41 H 7.581910 5.305510 5.861622 14.001736 4.714329 42 H 6.413358 3.228129 2.153288 12.907928 4.017074 43 H 3.359356 7.332387 8.683952 7.746089 5.836162 44 H 7.100676 2.103225 2.150503 11.919442 4.961067 45 H 4.111277 8.209185 9.820556 5.633536 7.105749 46 H 2.449961 5.903427 8.063382 5.652172 4.887421 47 H 5.847372 9.634388 11.394748 3.494536 8.903739 48 H 4.845006 7.780045 9.937826 3.494976 7.277195 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070339 0.000000 15 C 1.505929 2.911171 3.876480 2.488192 0.000000 16 C 3.157573 3.105572 1.395996 3.814219 4.491228 17 C 3.575020 3.638150 1.397087 3.635116 4.922969 18 C 3.676289 4.458243 5.915311 4.280834 2.221035 19 C 4.438828 4.407617 2.451930 4.833918 5.829798 20 C 4.749409 4.804530 2.442796 4.687760 6.176057 21 C 4.910130 2.533953 3.634696 6.129177 5.439543 22 C 3.914202 4.586040 6.197380 4.758096 2.438752 23 C 5.074186 5.089012 2.797976 5.178113 6.532587 24 C 4.943059 5.585593 7.055359 5.333661 3.585250 25 C 5.644480 3.479057 4.239465 6.575313 6.147462 26 C 6.174473 6.688178 8.337497 6.627292 4.732190 27 C 5.224457 5.883648 7.089654 5.357406 4.124227 28 C 7.366641 7.826871 9.445987 7.699122 5.980002 29 C 6.587401 7.148883 8.359978 6.632353 5.509920 30 C 7.549445 8.033909 9.461554 7.706449 6.310486 31 C 8.923875 9.358685 10.762286 9.011552 7.720852 32 H 1.094130 2.814615 2.635028 2.149473 2.107333 33 H 2.795904 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828832 4.236812 3.134422 35 H 2.167635 4.191545 3.542460 1.090975 2.748545 36 H 2.172163 4.239763 2.695887 1.092971 3.443099 37 H 2.164129 4.703097 4.011524 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787768 3.751622 39 H 3.767404 3.870587 2.131180 3.654902 4.951985 40 H 5.147712 5.092924 3.427759 5.606961 6.468852 41 H 5.634106 5.711050 3.427801 5.397401 7.034233 42 H 5.103431 2.873429 3.944146 6.408328 5.626691 43 H 4.947907 5.465524 7.199473 5.797009 3.498508 44 H 6.490803 4.462114 5.036969 7.289722 6.982591 45 H 6.362566 6.831400 8.593206 6.950208 4.863820 46 H 4.571834 5.323687 6.261005 4.574977 3.717461 47 H 8.306027 8.709631 10.421892 8.682962 6.876285 48 H 7.049861 7.605421 8.620316 6.947963 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826399 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308982 6.828994 4.544741 4.997700 22 C 6.662969 7.301154 1.373800 8.015934 8.567422 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926117 7.810365 1.470278 9.276807 9.178481 25 C 4.912886 4.341652 7.251671 5.585757 5.076138 26 C 9.126864 9.157725 2.511187 10.493889 10.524518 27 C 8.144134 7.609816 2.482894 9.442495 8.977635 28 C 10.326906 10.156526 3.780587 11.685777 11.535618 29 C 9.465734 8.779365 3.762907 10.747313 10.137012 30 C 10.484861 9.992770 4.273870 11.806916 11.365625 31 C 11.831732 11.212127 5.702388 13.139248 12.575111 32 H 2.737902 3.859551 4.307549 3.970051 4.827135 33 H 4.140081 4.492504 3.633525 5.471903 5.749080 34 H 2.893320 4.121859 4.800253 4.169340 5.116342 35 H 4.550017 3.846053 4.098695 5.568027 4.993849 36 H 3.346527 3.010270 5.347813 4.128533 3.849187 37 H 4.527167 4.637220 4.296694 5.489199 5.580191 38 H 4.022760 2.899190 4.939516 5.077406 4.219931 39 H 3.352852 1.084094 6.620390 3.867731 2.148128 40 H 2.152971 3.867081 8.657856 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716393 4.803307 7.103982 4.406797 5.371739 43 H 7.581783 8.340964 2.220627 8.923816 9.593777 44 H 5.799103 4.891735 7.954059 6.368649 5.532801 45 H 9.238798 9.539171 2.745818 10.610347 10.881951 46 H 7.395906 6.665406 2.671193 8.646781 8.018326 47 H 11.250406 11.179494 4.655670 12.619087 12.558311 48 H 9.814903 8.872321 4.630205 11.040484 10.194979 21 22 23 24 25 21 C 0.000000 22 C 6.876625 0.000000 23 C 5.078412 8.855043 0.000000 24 C 7.826031 2.538496 9.812603 0.000000 25 C 2.091106 7.662508 5.632855 7.949331 0.000000 26 C 8.828423 3.025231 11.105836 1.403814 9.022524 27 C 8.041653 3.778206 9.785995 1.403238 7.817453 28 C 9.876135 4.409236 12.213816 2.425990 9.857288 29 C 9.176726 4.960038 11.021603 2.426899 8.762412 30 C 10.039369 5.218966 12.181366 2.803782 9.743184 31 C 11.268980 6.623843 13.453296 4.232318 10.823962 32 H 4.950247 4.211137 4.844962 5.688421 6.038123 33 H 3.197899 3.824623 6.131945 4.666692 3.871360 34 H 2.646679 4.615634 5.107840 6.067963 4.137770 35 H 6.411161 4.871917 5.726656 4.901798 6.528288 36 H 6.153643 5.781692 4.315389 6.398602 6.582582 37 H 7.009775 4.634398 5.932514 5.354960 7.593358 38 H 3.677002 5.670884 5.123914 5.636897 3.138651 39 H 4.687380 7.285903 3.372849 7.435452 4.275809 40 H 5.059319 8.515704 2.162760 9.990768 6.337131 41 H 5.779079 9.440015 2.145572 9.850987 5.538657 42 H 1.081144 6.945254 5.176469 8.215638 3.150730 43 H 7.614837 1.080596 9.826472 2.948715 8.470996 44 H 3.136871 8.480011 6.223239 8.510777 1.081498 45 H 8.942336 2.727343 11.341549 2.165877 9.362264 46 H 7.479992 4.044898 8.891474 2.147419 7.156092 47 H 10.703470 5.067722 13.198252 3.408812 10.743183 48 H 9.535114 5.902241 11.182573 3.410022 8.901946 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810507 6.141465 8.078546 7.521070 8.394646 33 H 5.707895 5.028373 6.822356 6.262873 7.067363 34 H 7.066005 6.564341 8.294471 7.870232 8.655803 35 H 6.256895 4.668129 7.194356 5.858242 7.028486 36 H 7.707907 6.349582 8.765013 7.592238 8.719498 37 H 6.543169 5.512411 7.634146 6.767516 7.736748 38 H 6.934120 5.335511 7.797962 6.411016 7.574425 39 H 8.812254 7.056639 9.703347 8.133882 9.406232 40 H 11.149391 10.264013 12.389976 11.596270 12.600466 41 H 11.223365 9.518535 12.161468 10.600366 11.882892 42 H 9.150933 8.588466 10.278335 9.779197 10.570146 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581262 8.231461 10.303969 9.056181 10.066754 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387526 3.251303 0.000000 34 H 10.019311 2.606009 1.778809 0.000000 35 H 8.269333 3.059451 4.267544 4.749930 0.000000 36 H 9.998145 2.496626 4.717016 4.526609 1.776005 37 H 9.044153 2.473664 4.855106 4.877537 1.774104 38 H 8.744763 4.034321 2.601601 3.461029 3.493570 39 H 10.556966 4.320253 4.530259 4.581014 3.546728 40 H 13.959464 4.494256 6.149639 4.650774 6.436849 41 H 13.029533 5.807209 6.601971 6.115735 5.556070 42 H 11.845518 4.914974 3.579817 2.546501 6.846850 43 H 6.634570 5.142897 4.666856 5.398417 5.927475 44 H 11.051131 6.969049 4.766479 5.190001 7.122777 45 H 4.580784 6.844821 5.863106 7.048841 6.739126 46 H 4.596370 5.574222 4.595092 6.094973 3.779667 47 H 2.676302 8.956378 7.684070 9.112665 8.223840 48 H 2.676193 8.049178 6.786339 8.418537 6.057685 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990873 4.822595 0.000000 39 H 3.173005 4.713258 2.411310 0.000000 40 H 4.929328 6.131447 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767693 2.498410 4.300650 42 H 6.420073 7.187049 4.508346 5.357639 4.703171 43 H 6.815523 5.592642 6.667324 8.347179 9.355423 44 H 7.266689 8.339096 3.662641 4.659942 7.155295 45 H 8.033959 6.786170 7.429850 9.305694 11.177193 46 H 5.498467 4.863150 4.476406 6.057133 9.519931 47 H 9.759732 8.564846 8.809370 10.753034 13.285379 48 H 7.824519 7.156705 6.530118 8.121823 11.946794 41 42 43 44 45 41 H 0.000000 42 H 6.242898 0.000000 43 H 10.485543 7.610396 0.000000 44 H 5.806054 4.167960 9.290769 0.000000 45 H 11.653412 9.142810 2.248905 10.002615 0.000000 46 H 8.511200 8.086918 4.799166 7.547054 4.298551 47 H 13.206588 11.058688 4.699852 11.195267 2.451375 48 H 10.553517 10.223892 6.348143 9.081425 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741628 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791686663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000366 -0.000003157 -0.000002139 2 9 0.000000290 -0.000002295 -0.000000797 3 9 -0.000000186 0.000001456 -0.000000252 4 8 -0.000000183 0.000001467 0.000000599 5 7 -0.000000034 -0.000001029 0.000003086 6 7 -0.000000002 -0.000000254 -0.000001301 7 7 -0.000000126 0.000000354 0.000003675 8 7 0.000000049 -0.000001191 0.000005275 9 7 -0.000000265 0.000002393 0.000000009 10 6 -0.000000017 0.000000010 0.000000119 11 6 0.000000097 -0.000000337 -0.000001655 12 6 0.000000134 -0.000001381 0.000001300 13 6 -0.000000086 0.000000444 -0.000000055 14 6 -0.000000017 0.000001112 -0.000002861 15 6 0.000000234 -0.000001086 -0.000001681 16 6 0.000000114 -0.000000749 -0.000000439 17 6 -0.000000201 0.000001995 0.000000379 18 6 0.000000175 -0.000001185 -0.000001543 19 6 0.000000095 -0.000000447 -0.000000502 20 6 -0.000000293 0.000002375 0.000000233 21 6 0.000000061 -0.000001822 0.000003789 22 6 0.000000420 -0.000002853 -0.000001810 23 6 -0.000000132 0.000001137 -0.000000169 24 6 0.000000104 -0.000000462 -0.000001170 25 6 -0.000000302 0.000000349 0.000005131 26 6 0.000000211 -0.000001388 -0.000001256 27 6 -0.000000084 0.000001225 -0.000000766 28 6 0.000000128 -0.000000632 -0.000001043 29 6 -0.000000168 0.000001944 -0.000000350 30 6 -0.000000058 0.000001043 -0.000000575 31 6 -0.000000336 0.000001734 -0.000000170 32 1 0.000000239 -0.000001342 -0.000002143 33 1 0.000000124 -0.000001488 0.000001432 34 1 0.000000264 -0.000002482 0.000000851 35 1 -0.000000167 0.000002070 -0.000002435 36 1 -0.000000086 0.000001590 -0.000002920 37 1 0.000000051 0.000000730 -0.000004109 38 1 -0.000000246 0.000001565 0.000001794 39 1 -0.000000356 0.000002955 0.000000635 40 1 0.000000191 -0.000001416 -0.000000855 41 1 -0.000000442 0.000003601 0.000000501 42 1 0.000000263 -0.000003002 0.000003395 43 1 0.000000547 -0.000003833 -0.000001966 44 1 -0.000000337 0.000001188 0.000006072 45 1 0.000000360 -0.000002689 -0.000001544 46 1 -0.000000202 0.000001918 -0.000000633 47 1 0.000000188 -0.000001382 -0.000001036 48 1 -0.000000380 0.000003248 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000026 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= 2.36D-11 DEPred=-1.33D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.14595791D-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= 5.24893249D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006354 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00009 D104 -3.14035 -0.00000 0.00000 0.00001 0.00001 -3.14034 D105 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D112 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000417 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.059153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712750 2.562054 2 9 0 -3.569342 -1.145695 1.730549 3 9 0 -7.009926 -1.112710 -1.440149 4 8 0 -0.873815 0.292668 -1.257344 5 7 0 -2.132537 2.040587 0.733005 6 7 0 1.550748 -1.017050 0.228925 7 7 0 -1.825352 2.744001 -0.379331 8 7 0 -3.487056 3.761032 0.754697 9 7 0 8.663307 0.924602 -1.671475 10 6 0 -1.561679 -0.208914 -0.138301 11 6 0 -0.886408 -1.561316 0.255638 12 6 0 -1.439507 0.801498 1.027100 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805054 -2.512155 -0.941744 15 6 0 0.478813 -1.382266 0.865501 16 6 0 -3.969024 -0.908897 0.460821 17 6 0 -3.519366 -0.240516 -1.770139 18 6 0 2.652603 -0.967588 1.054378 19 6 0 -5.304030 -1.136664 0.169151 20 6 0 -4.850825 -0.454930 -2.114211 21 6 0 -3.124099 2.658686 1.393055 22 6 0 2.404559 -1.314528 2.360301 23 6 0 -5.722126 -0.899989 -1.132105 24 6 0 3.949579 -0.565402 0.490624 25 6 0 -2.667954 3.763301 -0.322894 26 6 0 5.112981 -0.515845 1.274673 27 6 0 4.036564 -0.219707 -0.866581 28 6 0 6.325372 -0.133917 0.724832 29 6 0 5.243994 0.163819 -1.428377 30 6 0 6.398401 0.209085 -0.633934 31 6 0 7.646684 0.603434 -1.205769 32 1 0 -1.526332 -2.011773 1.020299 33 1 0 -0.381728 1.026950 1.184750 34 1 0 -1.860907 0.400218 1.948558 35 1 0 -0.152381 -2.098527 -1.711911 36 1 0 -1.796680 -2.676640 -1.370938 37 1 0 -0.403219 -3.478156 -0.625104 38 1 0 -1.073599 1.247751 -1.313429 39 1 0 -2.815785 0.099157 -2.521708 40 1 0 -5.988856 -1.485938 0.932611 41 1 0 -5.210561 -0.283242 -3.122432 42 1 0 -3.537341 2.281108 2.318009 43 1 0 3.087669 -1.359761 3.196365 44 1 0 -2.682460 4.530198 -1.085323 45 1 0 5.078459 -0.778289 2.326743 46 1 0 3.139393 -0.256242 -1.473918 47 1 0 7.217705 -0.099734 1.340625 48 1 0 5.299180 0.429018 -2.478879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610026 4.273436 6.297647 0.000000 5 N 5.074715 3.634817 6.201193 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130953 4.813505 7 N 5.929285 4.756347 6.548234 2.772248 1.351461 8 N 7.155227 5.003501 6.401665 4.786113 2.189777 9 N 9.352502 12.864587 15.806783 9.567003 11.116528 10 C 3.860819 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671463 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916586 4.080398 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661269 19 C 6.536951 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958113 3.845186 6.111474 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139861 5.872830 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141731 5.201616 6.621334 25 C 7.071437 5.396978 6.623931 4.017141 2.090296 26 C 4.702049 8.717068 12.437499 6.550308 7.702356 27 C 4.977344 8.090262 11.097358 4.952479 6.762057 28 C 6.077177 9.997026 13.545308 7.479258 8.732970 29 C 6.294781 9.453493 12.320236 6.121556 7.912461 30 C 6.766916 10.333543 13.497420 7.299367 8.831752 31 C 8.191442 11.725214 14.758601 8.526321 10.072608 32 H 2.767058 2.329900 6.077164 3.305130 4.107511 33 H 3.269244 3.896045 7.443201 2.597141 2.072888 34 H 3.415785 2.314331 6.347021 3.356147 2.059651 35 H 4.385575 4.943080 6.933369 2.538683 5.199125 36 H 4.784620 3.886559 5.443216 3.111491 5.176061 37 H 3.822153 4.584082 7.064575 3.852312 5.940668 38 H 5.207326 4.606855 6.389664 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865812 3.476940 6.140081 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185418 6.699333 44 H 8.004520 6.397769 7.120061 4.610579 3.131596 45 H 4.432607 8.676111 12.666111 7.030092 7.904716 46 H 4.910272 7.487780 10.185448 4.056359 6.159479 47 H 6.775012 10.844651 14.532181 8.507416 9.611306 48 H 7.118725 9.942318 12.448693 6.294173 8.254924 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963187 2.254247 0.000000 9 N 7.613805 10.723423 12.710742 0.000000 10 C 3.236532 2.974446 4.501666 10.401241 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589683 2.429041 3.609086 10.457739 1.547261 13 C 4.676619 3.424645 4.417048 11.843380 1.535092 14 C 3.025823 5.383725 7.030215 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525699 4.317969 4.703923 12.941569 2.577641 17 C 5.505026 3.702887 4.731619 12.238658 2.548810 18 C 1.377645 5.990284 7.755326 6.865801 4.445025 19 C 6.856082 5.240382 5.256584 14.238091 3.867873 20 C 6.840058 4.732489 5.278714 13.591574 3.844895 21 C 6.059738 2.198949 1.324540 12.302087 3.606846 22 C 2.315221 6.470656 7.940428 7.774371 4.816268 23 C 7.400055 5.387967 5.502788 14.510712 4.332961 24 C 2.454967 6.712585 8.607631 5.395741 5.558471 25 C 6.399508 1.323683 1.353564 11.759012 4.127519 26 C 3.746238 7.842371 9.618872 4.833165 6.829480 27 C 2.831108 6.586579 8.664853 4.833638 5.645425 28 C 4.880870 8.714120 10.557238 3.511223 7.934495 29 C 4.216773 7.598255 9.692110 3.511351 6.936888 30 C 5.074217 8.609340 10.595607 2.591960 7.986442 31 C 6.468752 9.745999 11.737718 1.163423 9.305555 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970859 2.734714 4.159713 9.485840 2.161044 34 H 4.074944 3.303581 3.919787 11.141754 2.194438 35 H 2.799480 5.293834 7.179041 9.319727 2.834255 36 H 4.064366 5.510668 6.987082 11.066643 2.768445 37 H 3.256439 6.387340 7.988726 10.133166 3.502421 38 H 3.794124 1.917404 4.051975 9.748844 1.934172 39 H 5.280010 3.544847 4.959311 11.540095 2.710778 40 H 7.586874 6.078515 5.815612 15.075737 4.730490 41 H 7.581911 5.305511 5.861633 14.001728 4.714329 42 H 6.413327 3.228129 2.153288 12.907823 4.017077 43 H 3.359356 7.332410 8.683966 7.746091 5.836170 44 H 7.100652 2.103225 2.150503 11.919326 4.961066 45 H 4.111276 8.209261 9.820632 5.633535 7.105777 46 H 2.449959 5.903242 8.063190 5.652172 4.887350 47 H 5.847371 9.634415 11.394768 3.494535 8.903748 48 H 4.845004 7.779859 9.937619 3.494976 7.277132 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458226 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586048 6.197383 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585559 7.055349 5.333672 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688183 8.337503 6.627284 4.732190 27 C 5.224456 5.883556 7.089621 5.357446 4.124226 28 C 7.366640 7.826859 9.445986 7.699121 5.980001 29 C 6.587399 7.148789 8.359944 6.632392 5.509918 30 C 7.549444 8.033853 9.461535 7.706468 6.310485 31 C 8.923873 9.358622 10.762263 9.011574 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626685 43 H 4.947907 5.465535 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831448 8.593228 6.950181 4.863821 46 H 4.571833 5.323554 6.260953 4.575042 3.717458 47 H 8.306026 8.709640 10.421900 8.682951 6.876285 48 H 7.049859 7.605296 8.620267 6.948018 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308990 6.828972 4.544746 4.997709 22 C 6.662967 7.301159 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276797 9.178479 25 C 4.912884 4.341655 7.251657 5.585756 5.076142 26 C 9.126865 9.157734 2.511187 10.493890 10.524527 27 C 8.144103 7.609791 2.482893 9.442470 8.977615 28 C 10.326902 10.156530 3.780587 11.685773 11.535623 29 C 9.465701 8.779337 3.762906 10.747287 10.136991 30 C 10.484841 9.992758 4.273870 11.806900 11.365616 31 C 11.831709 11.212111 5.702387 13.139229 12.575099 32 H 2.737900 3.859544 4.307550 3.970047 4.827128 33 H 4.140081 4.492506 3.633504 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568040 4.993859 36 H 3.346541 3.010267 5.347816 4.128548 3.849188 37 H 4.527173 4.637218 4.296703 5.489206 5.580191 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803318 7.103956 4.406807 5.371751 43 H 7.581780 8.340969 2.220628 8.923811 9.593780 44 H 5.799100 4.891737 7.954047 6.368646 5.532803 45 H 9.238813 9.539194 2.745819 10.610359 10.881971 46 H 7.395861 6.665362 2.671191 8.646746 8.018293 47 H 11.250409 11.179506 4.655670 12.619090 12.558322 48 H 9.814859 8.872279 4.630204 11.040448 10.194947 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825986 2.538496 9.812598 0.000000 25 C 2.091106 7.662524 5.632856 7.949291 0.000000 26 C 8.828429 3.025232 11.105841 1.403814 9.022542 27 C 8.041529 3.778205 9.785976 1.403238 7.817321 28 C 9.876116 4.409237 12.213816 2.425990 9.857279 29 C 9.176591 4.960038 11.021582 2.426899 8.762265 30 C 10.039285 5.218966 12.181355 2.803782 9.743100 31 C 11.268883 6.623843 13.453282 4.232318 10.823862 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824636 6.131946 4.666650 3.871361 34 H 2.646680 4.615635 5.107841 6.067927 4.137771 35 H 6.411162 4.871910 5.726668 4.901807 6.528285 36 H 6.153649 5.781687 4.315398 6.398611 6.582580 37 H 7.009778 4.634388 5.932518 5.354982 7.593356 38 H 3.677002 5.670903 5.123912 5.636883 3.138650 39 H 4.687389 7.285911 3.372849 7.435451 4.275815 40 H 5.059322 8.515697 2.162760 9.990757 6.337128 41 H 5.779090 9.440020 2.145572 9.850988 5.538662 42 H 1.081144 6.945255 5.176481 8.215590 3.150730 43 H 7.614848 1.080596 9.826471 2.948716 8.471017 44 H 3.136871 8.480030 6.223238 8.510740 1.081498 45 H 8.942401 2.727346 11.341564 2.165877 9.362346 46 H 7.479817 4.044896 8.891443 2.147419 7.155896 47 H 10.703483 5.067725 13.198259 3.408811 10.743211 48 H 9.534932 5.902241 11.182543 3.410022 8.901738 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707901 5.028262 6.822341 6.262762 7.067296 34 H 7.066004 6.564257 8.294454 7.870145 8.655747 35 H 6.256885 4.668170 7.194352 5.858282 7.028503 36 H 7.707899 6.349616 8.765011 7.592272 8.719515 37 H 6.543157 5.512483 7.634147 6.767588 7.736786 38 H 6.934141 5.335435 7.797967 6.410936 7.574386 39 H 8.812268 7.056614 9.703355 8.133854 9.406221 40 H 11.149389 10.263989 12.389970 11.596244 12.600449 41 H 11.223376 9.518520 12.161476 10.600350 11.882888 42 H 9.150933 8.588347 10.278311 9.779067 10.570062 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581285 8.231325 10.303964 9.056027 10.066668 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387452 3.251307 0.000000 34 H 10.019249 2.606014 1.778809 0.000000 35 H 8.269353 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776005 37 H 9.044196 2.473664 4.855102 4.877538 1.774104 38 H 8.744716 4.034321 2.601603 3.461029 3.493566 39 H 10.556952 4.320245 4.530261 4.581016 3.546731 40 H 13.959445 4.494253 6.149639 4.650774 6.436863 41 H 13.029526 5.807201 6.601973 6.115737 5.556079 42 H 11.845421 4.914981 3.579815 2.546502 6.846854 43 H 6.634571 5.142897 4.666872 5.398421 5.927468 44 H 11.051027 6.969050 4.766481 5.190001 7.122773 45 H 4.580784 6.844819 5.863163 7.048879 6.739098 46 H 4.596371 5.574226 4.594931 6.094856 3.779739 47 H 2.676302 8.956377 7.684081 9.112668 8.223827 48 H 2.676193 8.049181 6.786194 8.418424 6.057743 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822592 0.000000 39 H 3.172994 4.713252 2.411311 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300650 42 H 6.420085 7.187055 4.508347 5.357650 4.703178 43 H 6.815518 5.592631 6.667346 8.347188 9.355415 44 H 7.266683 8.339093 3.662639 4.659946 7.155291 45 H 8.033935 6.786124 7.429906 9.305722 11.177201 46 H 5.498522 4.863262 4.476276 6.057087 9.519898 47 H 9.759721 8.564830 8.809394 10.753050 13.285379 48 H 7.824569 7.156804 6.530000 8.121779 11.946760 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485547 7.610400 0.000000 44 H 5.806058 4.167960 9.290793 0.000000 45 H 11.653433 9.142866 2.248910 10.002704 0.000000 46 H 8.511172 8.086756 4.799164 7.546852 4.298550 47 H 13.206602 11.058693 4.699855 11.195300 2.451375 48 H 10.553489 10.223721 6.348142 9.081203 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803238286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 0.000003 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1635 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1344 324. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000457 -0.000003175 -0.000002059 2 9 0.000000279 -0.000002296 -0.000000792 3 9 -0.000000162 0.000001462 -0.000000256 4 8 -0.000000195 0.000001485 0.000000595 5 7 0.000000004 -0.000001043 0.000002889 6 7 0.000000079 -0.000000279 -0.000001349 7 7 -0.000000176 0.000000390 0.000003795 8 7 -0.000000085 -0.000001078 0.000005210 9 7 -0.000000267 0.000002397 0.000000011 10 6 -0.000000016 0.000000139 0.000000055 11 6 0.000000136 -0.000000422 -0.000001635 12 6 0.000000116 -0.000001346 0.000001307 13 6 -0.000000063 0.000000410 0.000000053 14 6 -0.000000039 0.000001099 -0.000002864 15 6 0.000000168 -0.000001006 -0.000001710 16 6 0.000000132 -0.000000749 -0.000000450 17 6 -0.000000278 0.000002020 0.000000288 18 6 0.000000213 -0.000001206 -0.000001474 19 6 0.000000061 -0.000000457 -0.000000517 20 6 -0.000000250 0.000002390 0.000000238 21 6 0.000000116 -0.000001864 0.000003858 22 6 0.000000373 -0.000002812 -0.000001843 23 6 -0.000000136 0.000001115 -0.000000156 24 6 0.000000059 -0.000000460 -0.000001155 25 6 -0.000000173 0.000000254 0.000005132 26 6 0.000000208 -0.000001394 -0.000001223 27 6 -0.000000139 0.000001190 -0.000000679 28 6 0.000000116 -0.000000667 -0.000000888 29 6 -0.000000246 0.000001943 -0.000000495 30 6 -0.000000135 0.000001013 -0.000000535 31 6 -0.000000143 0.000001783 -0.000000269 32 1 0.000000234 -0.000001338 -0.000002154 33 1 0.000000127 -0.000001507 0.000001440 34 1 0.000000263 -0.000002497 0.000000878 35 1 -0.000000158 0.000002068 -0.000002451 36 1 -0.000000080 0.000001582 -0.000002922 37 1 0.000000053 0.000000722 -0.000004110 38 1 -0.000000234 0.000001543 0.000001804 39 1 -0.000000374 0.000002971 0.000000644 40 1 0.000000192 -0.000001424 -0.000000852 41 1 -0.000000439 0.000003602 0.000000516 42 1 0.000000227 -0.000003043 0.000003450 43 1 0.000000506 -0.000003830 -0.000001996 44 1 -0.000000341 0.000001195 0.000006082 45 1 0.000000368 -0.000002669 -0.000001592 46 1 -0.000000190 0.000001916 -0.000000664 47 1 0.000000199 -0.000001373 -0.000001035 48 1 -0.000000370 0.000003244 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001644 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 0.000000017 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= -4.14D-11 DEPred=-1.06D-11 R= 3.91D+00 Trust test= 3.91D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.15486646D-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: 0.55316 0.44684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002723 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86948 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 -0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 -0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 -0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 -0.00000 -0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 0.00000 -0.00000 2.14404 A56 2.21209 0.00000 0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A59 2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 -0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 0.00000 2.12296 A68 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 0.00000 2.11004 A70 2.10217 0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 -0.00000 0.00000 -0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 0.00000 2.11095 A73 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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=-4.800477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712733 2.562053 2 9 0 -3.569344 -1.145709 1.730541 3 9 0 -7.009922 -1.112713 -1.440163 4 8 0 -0.873816 0.292684 -1.257336 5 7 0 -2.132550 2.040586 0.733021 6 7 0 1.550751 -1.017047 0.228921 7 7 0 -1.825363 2.744009 -0.379309 8 7 0 -3.487076 3.761024 0.754720 9 7 0 8.663321 0.924564 -1.671484 10 6 0 -1.561681 -0.208908 -0.138298 11 6 0 -0.886405 -1.561310 0.255634 12 6 0 -1.439515 0.801498 1.027109 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805048 -2.512143 -0.941752 15 6 0 0.478816 -1.382258 0.865497 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519364 -0.240505 -1.770140 18 6 0 2.652606 -0.967580 1.054375 19 6 0 -5.304029 -1.136673 0.169141 20 6 0 -4.850822 -0.454921 -2.114216 21 6 0 -3.124116 2.658675 1.393072 22 6 0 2.404560 -1.314512 2.360299 23 6 0 -5.722124 -0.899991 -1.132114 24 6 0 3.949583 -0.565401 0.490620 25 6 0 -2.667970 3.763305 -0.322868 26 6 0 5.112976 -0.515803 1.274680 27 6 0 4.036579 -0.219754 -0.866597 28 6 0 6.325370 -0.133886 0.724837 29 6 0 5.244012 0.163761 -1.428394 30 6 0 6.398411 0.209066 -0.633940 31 6 0 7.646696 0.603405 -1.205777 32 1 0 -1.526328 -2.011773 1.020292 33 1 0 -0.381738 1.026953 1.184763 34 1 0 -1.860915 0.400210 1.948564 35 1 0 -0.152378 -2.098509 -1.711919 36 1 0 -1.796674 -2.676629 -1.370947 37 1 0 -0.403210 -3.478144 -0.625118 38 1 0 -1.073602 1.247766 -1.313416 39 1 0 -2.815783 0.099175 -2.521705 40 1 0 -5.988855 -1.485955 0.932597 41 1 0 -5.210557 -0.283228 -3.122436 42 1 0 -3.537359 2.281089 2.318022 43 1 0 3.087668 -1.359744 3.196364 44 1 0 -2.682477 4.530206 -1.085291 45 1 0 5.078445 -0.778206 2.326760 46 1 0 3.139415 -0.256319 -1.473942 47 1 0 7.217695 -0.099671 1.340639 48 1 0 5.299207 0.428922 -2.478906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074702 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813516 7 N 5.929272 4.756347 6.548234 2.772249 1.351461 8 N 7.155214 5.003501 6.401661 4.786113 2.189777 9 N 9.352502 12.864599 15.806788 9.567015 11.116563 10 C 3.860813 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671451 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229545 1.352045 3.591979 3.738471 3.485143 17 C 6.259293 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980392 4.400901 5.661275 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958100 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139855 5.872825 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201619 6.621349 25 C 7.071423 5.396979 6.623930 4.017142 2.090296 26 C 4.702048 8.717068 12.437497 6.550301 7.702348 27 C 4.977345 8.090277 11.097366 4.952499 6.762104 28 C 6.077176 9.997029 13.545307 7.479255 8.732972 29 C 6.294781 9.453509 12.320244 6.121577 7.912512 30 C 6.766916 10.333553 13.497425 7.299376 8.831779 31 C 8.191442 11.725225 14.758606 8.526332 10.072640 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269229 3.896045 7.443201 2.597141 2.072888 34 H 3.415775 2.314331 6.347021 3.356147 2.059651 35 H 4.385580 4.943077 6.933365 2.538685 5.199126 36 H 4.784625 3.886554 5.443213 3.111494 5.176061 37 H 3.822163 4.584080 7.064574 3.852313 5.940668 38 H 5.207316 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865800 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185412 6.699326 44 H 8.004506 6.397770 7.120060 4.610580 3.131596 45 H 4.432605 8.676104 12.666104 7.030075 7.904684 46 H 4.910274 7.487801 10.185460 4.056396 6.159551 47 H 6.775011 10.844650 14.532178 8.507407 9.611294 48 H 7.118726 9.942339 12.448706 6.294204 8.254994 6 7 8 9 10 6 N 0.000000 7 N 5.090544 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723460 12.710788 0.000000 10 C 3.236537 2.974447 4.501665 10.401254 0.000000 11 C 2.497332 4.452029 5.944730 10.054384 1.562104 12 C 3.589693 2.429041 3.609086 10.457765 1.547261 13 C 4.676621 3.424646 4.417046 11.843390 1.535092 14 C 3.025819 5.383727 7.030214 10.099182 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317969 4.703921 12.941579 2.577641 17 C 5.505028 3.702887 4.731616 12.238666 2.548810 18 C 1.377645 5.990288 7.755332 6.865801 4.445027 19 C 6.856085 5.240382 5.256582 14.238100 3.867873 20 C 6.840059 4.732489 5.278711 13.591580 3.844895 21 C 6.059750 2.198949 1.324540 12.302127 3.606845 22 C 2.315221 6.470649 7.940423 7.774370 4.816265 23 C 7.400056 5.387967 5.502785 14.510718 4.332961 24 C 2.454967 6.712598 8.607648 5.395741 5.558476 25 C 6.399519 1.323683 1.353564 11.759055 4.127519 26 C 3.746239 7.842360 9.618862 4.833165 6.829476 27 C 2.831108 6.586631 8.664909 4.833638 5.645445 28 C 4.880870 8.714119 10.557240 3.511223 7.934494 29 C 4.216773 7.598311 9.692171 3.511351 6.936907 30 C 5.074218 8.609369 10.595642 2.591960 7.986452 31 C 6.468753 9.746032 11.737759 1.163423 9.305566 32 H 3.329288 4.966464 6.102479 10.940598 2.143339 33 H 2.970872 2.734714 4.159713 9.485870 2.161044 34 H 4.074954 3.303581 3.919787 11.141779 2.194438 35 H 2.799476 5.293836 7.179042 9.319719 2.834256 36 H 4.064363 5.510670 6.987080 11.066636 2.768446 37 H 3.256431 6.387341 7.988726 10.133149 3.502421 38 H 3.794129 1.917405 4.051975 9.748864 1.934172 39 H 5.280011 3.544846 4.959308 11.540103 2.710778 40 H 7.586876 6.078516 5.815610 15.075746 4.730490 41 H 7.581911 5.305511 5.861629 14.001733 4.714329 42 H 6.413338 3.228129 2.153288 12.907863 4.017076 43 H 3.359356 7.332401 8.683959 7.746090 5.836166 44 H 7.100662 2.103225 2.150503 11.919372 4.961067 45 H 4.111276 8.209225 9.820594 5.633535 7.105763 46 H 2.449960 5.903322 8.063272 5.652172 4.887381 47 H 5.847372 9.634399 11.394753 3.494535 8.903743 48 H 4.845005 7.779938 9.937706 3.494976 7.277159 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586044 6.197382 4.758093 2.438752 23 C 5.074186 5.089012 2.797976 5.178118 6.532586 24 C 4.943059 5.585571 7.055353 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688177 8.337500 6.627289 4.732190 27 C 5.224457 5.883594 7.089636 5.357429 4.124226 28 C 7.366641 7.826861 9.445986 7.699123 5.980001 29 C 6.587400 7.148827 8.359959 6.632376 5.509919 30 C 7.549445 8.033874 9.461543 7.706461 6.310486 31 C 8.923874 9.358646 10.762273 9.011566 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408332 5.626686 43 H 4.947907 5.465530 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831424 8.593218 6.950194 4.863821 46 H 4.571834 5.323611 6.260976 4.575014 3.717459 47 H 8.306026 8.709632 10.421895 8.682957 6.876285 48 H 7.049860 7.605348 8.620289 6.947995 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828979 4.544744 4.997706 22 C 6.662967 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810363 1.470278 9.276801 9.178480 25 C 4.912884 4.341654 7.251662 5.585755 5.076140 26 C 9.126864 9.157730 2.511187 10.493889 10.524523 27 C 8.144116 7.609803 2.482893 9.442481 8.977625 28 C 10.326903 10.156529 3.780587 11.685774 11.535621 29 C 9.465715 8.779350 3.762906 10.747298 10.137001 30 C 10.484849 9.992763 4.273870 11.806907 11.365620 31 C 11.831719 11.212118 5.702387 13.139237 12.575105 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749080 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550024 3.846058 4.098697 5.568036 4.993856 36 H 3.346537 3.010269 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580192 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103965 4.406803 5.371747 43 H 7.581780 8.340967 2.220628 8.923812 9.593778 44 H 5.799100 4.891736 7.954052 6.368646 5.532802 45 H 9.238805 9.539184 2.745819 10.610352 10.881962 46 H 7.395881 6.665382 2.671192 8.646762 8.018309 47 H 11.250407 11.179500 4.655670 12.619088 12.558317 48 H 9.814879 8.872298 4.630204 11.040464 10.194962 21 22 23 24 25 21 C 0.000000 22 C 6.876627 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826002 2.538496 9.812601 0.000000 25 C 2.091106 7.662517 5.632855 7.949306 0.000000 26 C 8.828422 3.025232 11.105839 1.403814 9.022530 27 C 8.041580 3.778206 9.785985 1.403238 7.817376 28 C 9.876119 4.409237 12.213816 2.425990 9.857279 29 C 9.176646 4.960038 11.021592 2.426899 8.762326 30 C 10.039317 5.218966 12.181360 2.803782 9.743133 31 C 11.268920 6.623843 13.453288 4.232318 10.823901 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824630 6.131946 4.666665 3.871360 34 H 2.646680 4.615633 5.107841 6.067939 4.137770 35 H 6.411162 4.871913 5.726664 4.901804 6.528286 36 H 6.153647 5.781689 4.315395 6.398608 6.582581 37 H 7.009777 4.634392 5.932518 5.354974 7.593357 38 H 3.677002 5.670896 5.123913 5.636889 3.138651 39 H 4.687386 7.285908 3.372849 7.435452 4.275813 40 H 5.059320 8.515699 2.162760 9.990761 6.337128 41 H 5.779086 9.440018 2.145572 9.850988 5.538660 42 H 1.081144 6.945252 5.176476 8.215607 3.150730 43 H 7.614842 1.080596 9.826471 2.948716 8.471009 44 H 3.136871 8.480022 6.223237 8.510754 1.081498 45 H 8.942367 2.727345 11.341557 2.165877 9.362307 46 H 7.479892 4.044897 8.891458 2.147419 7.155981 47 H 10.703471 5.067723 13.198255 3.408812 10.743194 48 H 9.535008 5.902241 11.182557 3.410022 8.901826 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707895 5.028307 6.822344 6.262807 7.067321 34 H 7.066000 6.564291 8.294457 7.870180 8.655768 35 H 6.256891 4.668153 7.194355 5.858266 7.028497 36 H 7.707904 6.349602 8.765013 7.592258 8.719509 37 H 6.543165 5.512453 7.634149 6.767558 7.736772 38 H 6.934131 5.335468 7.797963 6.410970 7.574402 39 H 8.812262 7.056626 9.703352 8.133867 9.406226 40 H 11.149389 10.264000 12.389972 11.596256 12.600456 41 H 11.223371 9.518528 12.161473 10.600358 11.882891 42 H 9.150928 8.588396 10.278315 9.779120 10.570093 43 H 2.916672 4.325235 4.253690 5.325342 5.300322 44 H 9.581272 8.231383 10.303962 9.056091 10.066702 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387480 3.251306 0.000000 34 H 10.019272 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044180 2.473664 4.855103 4.877538 1.774104 38 H 8.744735 4.034321 2.601602 3.461029 3.493568 39 H 10.556959 4.320248 4.530260 4.581015 3.546730 40 H 13.959453 4.494255 6.149639 4.650774 6.436859 41 H 13.029530 5.807204 6.601972 6.115736 5.556076 42 H 11.845458 4.914978 3.579815 2.546501 6.846853 43 H 6.634571 5.142897 4.666866 5.398418 5.927471 44 H 11.051068 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844820 5.863134 7.048858 6.739112 46 H 4.596370 5.574224 4.594999 6.094906 3.779709 47 H 2.676302 8.956377 7.684072 9.112662 8.223834 48 H 2.676193 8.049180 6.786254 8.418471 6.057719 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929340 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420081 7.187053 4.508347 5.357646 4.703175 43 H 6.815520 5.592636 6.667338 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659945 7.155292 45 H 8.033947 6.786146 7.429880 9.305710 11.177196 46 H 5.498499 4.863214 4.476333 6.057109 9.519913 47 H 9.759727 8.564840 8.809382 10.753043 13.285378 48 H 7.824548 7.156763 6.530051 8.121799 11.946775 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485545 7.610396 0.000000 44 H 5.806057 4.167960 9.290784 0.000000 45 H 11.653424 9.142835 2.248908 10.002662 0.000000 46 H 8.511186 8.086825 4.799165 7.546940 4.298550 47 H 13.206597 11.058684 4.699853 11.195281 2.451375 48 H 10.553503 10.223792 6.348142 9.081298 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798730296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2305 1788. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000438 -0.000003150 -0.000002101 2 9 0.000000282 -0.000002296 -0.000000824 3 9 -0.000000204 0.000001450 -0.000000265 4 8 -0.000000188 0.000001503 0.000000607 5 7 -0.000000111 -0.000001003 0.000003073 6 7 0.000000064 -0.000000232 -0.000001349 7 7 -0.000000123 0.000000295 0.000003762 8 7 -0.000000046 -0.000001141 0.000005281 9 7 -0.000000227 0.000002414 -0.000000011 10 6 -0.000000070 0.000000076 0.000000077 11 6 0.000000096 -0.000000379 -0.000001661 12 6 0.000000109 -0.000001322 0.000001292 13 6 -0.000000115 0.000000412 0.000000011 14 6 -0.000000042 0.000001104 -0.000002854 15 6 0.000000169 -0.000001073 -0.000001663 16 6 0.000000163 -0.000000729 -0.000000489 17 6 -0.000000175 0.000001999 0.000000409 18 6 0.000000205 -0.000001224 -0.000001464 19 6 0.000000117 -0.000000453 -0.000000479 20 6 -0.000000267 0.000002392 0.000000205 21 6 0.000000204 -0.000001936 0.000003776 22 6 0.000000382 -0.000002829 -0.000001833 23 6 -0.000000135 0.000001123 -0.000000137 24 6 0.000000072 -0.000000463 -0.000001193 25 6 -0.000000258 0.000000384 0.000005084 26 6 0.000000223 -0.000001394 -0.000001230 27 6 -0.000000082 0.000001230 -0.000000745 28 6 0.000000150 -0.000000636 -0.000001064 29 6 -0.000000132 0.000001965 -0.000000363 30 6 -0.000000042 0.000001047 -0.000000614 31 6 -0.000000423 0.000001695 -0.000000124 32 1 0.000000238 -0.000001339 -0.000002154 33 1 0.000000127 -0.000001500 0.000001436 34 1 0.000000275 -0.000002492 0.000000863 35 1 -0.000000157 0.000002073 -0.000002449 36 1 -0.000000078 0.000001587 -0.000002920 37 1 0.000000055 0.000000724 -0.000004108 38 1 -0.000000233 0.000001532 0.000001798 39 1 -0.000000379 0.000002959 0.000000633 40 1 0.000000184 -0.000001419 -0.000000860 41 1 -0.000000446 0.000003601 0.000000501 42 1 0.000000254 -0.000003003 0.000003384 43 1 0.000000516 -0.000003831 -0.000001993 44 1 -0.000000339 0.000001197 0.000006072 45 1 0.000000365 -0.000002698 -0.000001556 46 1 -0.000000205 0.000001928 -0.000000641 47 1 0.000000180 -0.000001396 -0.000001034 48 1 -0.000000389 0.000003249 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000029 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= -1.27D-11 DEPred=-4.80D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.31696097D-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: 0.28871 0.71129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001644 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.342945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712733 2.562056 2 9 0 -3.569344 -1.145703 1.730544 3 9 0 -7.009922 -1.112716 -1.440160 4 8 0 -0.873815 0.292678 -1.257338 5 7 0 -2.132547 2.040587 0.733014 6 7 0 1.550750 -1.017047 0.228924 7 7 0 -1.825359 2.744007 -0.379318 8 7 0 -3.487072 3.761027 0.754707 9 7 0 8.663316 0.924576 -1.671484 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561311 0.255638 12 6 0 -1.439514 0.801499 1.027106 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805049 -2.512147 -0.941745 15 6 0 0.478815 -1.382258 0.865501 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519364 -0.240510 -1.770140 18 6 0 2.652605 -0.967581 1.054378 19 6 0 -5.304029 -1.136671 0.169143 20 6 0 -4.850821 -0.454927 -2.114215 21 6 0 -3.124114 2.658680 1.393062 22 6 0 2.404560 -1.314513 2.360302 23 6 0 -5.722124 -0.899993 -1.132112 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667965 3.763304 -0.322880 26 6 0 5.112982 -0.515833 1.274674 27 6 0 4.036570 -0.219724 -0.866587 28 6 0 6.325375 -0.133912 0.724831 29 6 0 5.244002 0.163795 -1.428385 30 6 0 6.398407 0.209072 -0.633939 31 6 0 7.646692 0.603413 -1.205776 32 1 0 -1.526329 -2.011771 1.020298 33 1 0 -0.381736 1.026954 1.184760 34 1 0 -1.860914 0.400216 1.948562 35 1 0 -0.152379 -2.098516 -1.711912 36 1 0 -1.796675 -2.676635 -1.370939 37 1 0 -0.403211 -3.478148 -0.625107 38 1 0 -1.073600 1.247761 -1.313420 39 1 0 -2.815782 0.099167 -2.521706 40 1 0 -5.988855 -1.485950 0.932601 41 1 0 -5.210556 -0.283237 -3.122436 42 1 0 -3.537357 2.281097 2.318013 43 1 0 3.087669 -1.359743 3.196367 44 1 0 -2.682471 4.530203 -1.085306 45 1 0 5.078457 -0.778263 2.326747 46 1 0 3.139401 -0.256267 -1.473927 47 1 0 7.217705 -0.099720 1.340626 48 1 0 5.299191 0.428980 -2.478891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813514 7 N 5.929275 4.756348 6.548235 2.772249 1.351461 8 N 7.155219 5.003501 6.401662 4.786113 2.189777 9 N 9.352502 12.864595 15.806785 9.567010 11.116553 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661275 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139857 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201618 6.621346 25 C 7.071427 5.396979 6.623932 4.017141 2.090296 26 C 4.702049 8.717072 12.437500 6.550307 7.702362 27 C 4.977345 8.090270 11.097361 4.952487 6.762081 28 C 6.077177 9.997032 13.545308 7.479259 8.732981 29 C 6.294781 9.453502 12.320238 6.121565 7.912488 30 C 6.766916 10.333550 13.497422 7.299372 8.831772 31 C 8.191442 11.725222 14.758603 8.526327 10.072630 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933365 2.538685 5.199126 36 H 4.784623 3.886554 5.443213 3.111494 5.176061 37 H 3.822160 4.584080 7.064574 3.852313 5.940668 38 H 5.207319 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865805 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185413 6.699329 44 H 8.004510 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676113 12.666110 7.030087 7.904712 46 H 4.910273 7.487790 10.185451 4.056373 6.159510 47 H 6.775012 10.844656 14.532182 8.507415 9.611313 48 H 7.118726 9.942328 12.448697 6.294186 8.254958 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723448 12.710774 0.000000 10 C 3.236536 2.974447 4.501665 10.401249 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457758 1.547261 13 C 4.676621 3.424647 4.417046 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703922 12.941575 2.577641 17 C 5.505027 3.702888 4.731616 12.238662 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445027 19 C 6.856084 5.240383 5.256583 14.238096 3.867873 20 C 6.840059 4.732491 5.278711 13.591576 3.844895 21 C 6.059748 2.198949 1.324540 12.302116 3.606845 22 C 2.315221 6.470651 7.940426 7.774371 4.816267 23 C 7.400055 5.387969 5.502786 14.510715 4.332961 24 C 2.454967 6.712595 8.607645 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759041 4.127519 26 C 3.746239 7.842374 9.618879 4.833165 6.829481 27 C 2.831108 6.586604 8.664881 4.833638 5.645434 28 C 4.880870 8.714128 10.557251 3.511223 7.934498 29 C 4.216773 7.598283 9.692142 3.511351 6.936897 30 C 5.074217 8.609359 10.595632 2.591960 7.986449 31 C 6.468752 9.746021 11.737747 1.163423 9.305562 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970870 2.734713 4.159713 9.485862 2.161044 34 H 4.074953 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179042 9.319720 2.834256 36 H 4.064364 5.510670 6.987081 11.066637 2.768446 37 H 3.256433 6.387341 7.988726 10.133153 3.502421 38 H 3.794127 1.917405 4.051975 9.748856 1.934172 39 H 5.280010 3.544847 4.959307 11.540098 2.710778 40 H 7.586876 6.078517 5.815611 15.075742 4.730490 41 H 7.581910 5.305512 5.861630 14.001729 4.714329 42 H 6.413336 3.228129 2.153288 12.907853 4.017076 43 H 3.359356 7.332403 8.683962 7.746091 5.836168 44 H 7.100659 2.103225 2.150503 11.919356 4.961067 45 H 4.111276 8.209254 9.820629 5.633535 7.105775 46 H 2.449959 5.903275 8.063225 5.652172 4.887362 47 H 5.847371 9.634418 11.394776 3.494535 8.903749 48 H 4.845004 7.779895 9.937661 3.494976 7.277144 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337504 6.627283 4.732190 27 C 5.224456 5.883576 7.089627 5.357437 4.124226 28 C 7.366640 7.826868 9.445989 7.699118 5.980001 29 C 6.587399 7.148810 8.359950 6.632384 5.509919 30 C 7.549444 8.033869 9.461540 7.706463 6.310485 31 C 8.923873 9.358639 10.762269 9.011568 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831446 8.593227 6.950183 4.863821 46 H 4.571833 5.323579 6.260962 4.575030 3.717458 47 H 8.306026 8.709646 10.421901 8.682950 6.876285 48 H 7.049859 7.605322 8.620276 6.948007 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828979 4.544744 4.997706 22 C 6.662968 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251661 5.585757 5.076142 26 C 9.126867 9.157734 2.511187 10.493892 10.524526 27 C 8.144109 7.609795 2.482893 9.442475 8.977618 28 C 10.326905 10.156531 3.780587 11.685776 11.535623 29 C 9.465708 8.779342 3.762906 10.747292 10.136994 30 C 10.484846 9.992760 4.273870 11.806904 11.365617 31 C 11.831715 11.212114 5.702387 13.139234 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010269 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580192 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103965 4.406802 5.371746 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954051 6.368648 5.532804 45 H 9.238814 9.539192 2.745819 10.610360 10.881969 46 H 7.395869 6.665369 2.671191 8.646751 8.018297 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814868 8.872286 4.630204 11.040454 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826000 2.538496 9.812600 0.000000 25 C 2.091106 7.662520 5.632857 7.949302 0.000000 26 C 8.828437 3.025232 11.105842 1.403814 9.022546 27 C 8.041556 3.778205 9.785979 1.403238 7.817347 28 C 9.876130 4.409237 12.213818 2.425990 9.857290 29 C 9.176621 4.960038 11.021585 2.426899 8.762296 30 C 10.039309 5.218966 12.181358 2.803782 9.743122 31 C 11.268910 6.623843 13.453285 4.232318 10.823888 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824633 6.131946 4.666663 3.871360 34 H 2.646680 4.615636 5.107841 6.067938 4.137770 35 H 6.411161 4.871912 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582582 37 H 7.009777 4.634390 5.932518 5.354975 7.593357 38 H 3.677002 5.670898 5.123913 5.636886 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275814 40 H 5.059321 8.515700 2.162760 9.990760 6.337130 41 H 5.779086 9.440019 2.145572 9.850987 5.538662 42 H 1.081144 6.945256 5.176476 8.215605 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471011 44 H 3.136871 8.480024 6.223239 8.510750 1.081498 45 H 8.942399 2.727346 11.341564 2.165877 9.362340 46 H 7.479850 4.044896 8.891448 2.147419 7.155932 47 H 10.703492 5.067724 13.198259 3.408812 10.743216 48 H 9.534969 5.902241 11.182547 3.410022 8.901779 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707907 5.028286 6.822352 6.262787 7.067315 34 H 7.066010 6.564275 8.294464 7.870165 8.655763 35 H 6.256885 4.668161 7.194350 5.858274 7.028498 36 H 7.707898 6.349609 8.765009 7.592265 8.719510 37 H 6.543155 5.512468 7.634142 6.767572 7.736775 38 H 6.934140 5.335449 7.797969 6.410952 7.574395 39 H 8.812266 7.056617 9.703354 8.133859 9.406223 40 H 11.149392 10.263994 12.389973 11.596250 12.600453 41 H 11.223374 9.518521 12.161475 10.600351 11.882888 42 H 9.150942 8.588373 10.278326 9.779097 10.570086 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581288 8.231352 10.303973 9.056059 10.066691 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387473 3.251306 0.000000 34 H 10.019267 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744728 4.034321 2.601602 3.461029 3.493568 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436859 41 H 13.029526 5.807203 6.601973 6.115736 5.556076 42 H 11.845449 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666868 5.398420 5.927470 44 H 11.051054 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863161 7.048880 6.739101 46 H 4.596370 5.574225 4.594962 6.094879 3.779727 47 H 2.676302 8.956377 7.684088 9.112675 8.223826 48 H 2.676193 8.049180 6.786224 8.418448 6.057731 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508346 5.357646 4.703174 43 H 6.815519 5.592634 6.667339 8.347186 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155293 45 H 8.033937 6.786127 7.429899 9.305718 11.177203 46 H 5.498512 4.863241 4.476298 6.057094 9.519904 47 H 9.759720 8.564827 8.809394 10.753048 13.285382 48 H 7.824559 7.156784 6.530022 8.121786 11.946766 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806058 4.167960 9.290786 0.000000 45 H 11.653431 9.142867 2.248910 10.002696 0.000000 46 H 8.511175 8.086787 4.799164 7.546888 4.298550 47 H 13.206601 11.058705 4.699855 11.195304 2.451375 48 H 10.553492 10.223757 6.348142 9.081246 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799985436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2328 1686. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000424 -0.000003143 -0.000002104 2 9 0.000000311 -0.000002313 -0.000000746 3 9 -0.000000119 0.000001461 -0.000000237 4 8 -0.000000188 0.000001472 0.000000601 5 7 0.000000056 -0.000001010 0.000002908 6 7 0.000000065 -0.000000237 -0.000001340 7 7 -0.000000143 0.000000414 0.000003679 8 7 -0.000000031 -0.000001125 0.000005280 9 7 -0.000000293 0.000002379 0.000000020 10 6 0.000000019 0.000000078 0.000000080 11 6 0.000000099 -0.000000377 -0.000001691 12 6 0.000000131 -0.000001386 0.000001316 13 6 -0.000000001 0.000000461 -0.000000030 14 6 -0.000000026 0.000001103 -0.000002862 15 6 0.000000201 -0.000001080 -0.000001664 16 6 0.000000050 -0.000000774 -0.000000406 17 6 -0.000000284 0.000002009 0.000000268 18 6 0.000000175 -0.000001215 -0.000001471 19 6 0.000000045 -0.000000453 -0.000000554 20 6 -0.000000297 0.000002367 0.000000283 21 6 -0.000000014 -0.000001796 0.000003861 22 6 0.000000401 -0.000002834 -0.000001838 23 6 -0.000000132 0.000001142 -0.000000195 24 6 0.000000113 -0.000000469 -0.000001124 25 6 -0.000000192 0.000000196 0.000005156 26 6 0.000000204 -0.000001374 -0.000001261 27 6 -0.000000127 0.000001206 -0.000000746 28 6 0.000000085 -0.000000661 -0.000000931 29 6 -0.000000213 0.000001943 -0.000000437 30 6 -0.000000102 0.000001015 -0.000000542 31 6 -0.000000161 0.000001794 -0.000000253 32 1 0.000000215 -0.000001344 -0.000002132 33 1 0.000000127 -0.000001496 0.000001431 34 1 0.000000252 -0.000002509 0.000000892 35 1 -0.000000161 0.000002078 -0.000002441 36 1 -0.000000092 0.000001591 -0.000002921 37 1 0.000000050 0.000000734 -0.000004105 38 1 -0.000000253 0.000001555 0.000001816 39 1 -0.000000358 0.000002963 0.000000647 40 1 0.000000201 -0.000001420 -0.000000856 41 1 -0.000000431 0.000003603 0.000000523 42 1 0.000000237 -0.000003029 0.000003433 43 1 0.000000514 -0.000003830 -0.000001999 44 1 -0.000000342 0.000001205 0.000006070 45 1 0.000000363 -0.000002671 -0.000001566 46 1 -0.000000203 0.000001910 -0.000000649 47 1 0.000000195 -0.000001372 -0.000001042 48 1 -0.000000370 0.000003239 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 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 0.000000015 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= 2.86D-11 DEPred=-8.34D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.45436893D-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: 0.66410 0.33590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 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D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-1.502027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712732 2.562055 2 9 0 -3.569344 -1.145705 1.730543 3 9 0 -7.009921 -1.112716 -1.440162 4 8 0 -0.873816 0.292681 -1.257337 5 7 0 -2.132548 2.040587 0.733016 6 7 0 1.550751 -1.017047 0.228923 7 7 0 -1.825362 2.744008 -0.379315 8 7 0 -3.487075 3.761026 0.754712 9 7 0 8.663318 0.924570 -1.671484 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255637 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805049 -2.512145 -0.941747 15 6 0 0.478815 -1.382258 0.865500 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519364 -0.240508 -1.770140 18 6 0 2.652605 -0.967581 1.054377 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850821 -0.454925 -2.114216 21 6 0 -3.124115 2.658678 1.393066 22 6 0 2.404560 -1.314512 2.360301 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667968 3.763304 -0.322876 26 6 0 5.112981 -0.515823 1.274675 27 6 0 4.036574 -0.219734 -0.866590 28 6 0 6.325374 -0.133904 0.724833 29 6 0 5.244006 0.163783 -1.428388 30 6 0 6.398409 0.209069 -0.633940 31 6 0 7.646693 0.603409 -1.205777 32 1 0 -1.526328 -2.011771 1.020296 33 1 0 -0.381737 1.026954 1.184761 34 1 0 -1.860914 0.400214 1.948563 35 1 0 -0.152378 -2.098513 -1.711914 36 1 0 -1.796675 -2.676632 -1.370942 37 1 0 -0.403211 -3.478146 -0.625111 38 1 0 -1.073601 1.247763 -1.313418 39 1 0 -2.815782 0.099170 -2.521706 40 1 0 -5.988855 -1.485952 0.932599 41 1 0 -5.210556 -0.283234 -3.122436 42 1 0 -3.537359 2.281094 2.318016 43 1 0 3.087669 -1.359742 3.196366 44 1 0 -2.682475 4.530204 -1.085301 45 1 0 5.078453 -0.778244 2.326751 46 1 0 3.139406 -0.256284 -1.473932 47 1 0 7.217702 -0.099704 1.340630 48 1 0 5.299197 0.428960 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074705 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813515 7 N 5.929274 4.756348 6.548235 2.772249 1.351461 8 N 7.155217 5.003501 6.401662 4.786113 2.189777 9 N 9.352502 12.864597 15.806786 9.567012 11.116558 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139856 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141732 5.201618 6.621348 25 C 7.071426 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717071 12.437499 6.550305 7.702358 27 C 4.977345 8.090272 11.097362 4.952492 6.762090 28 C 6.077177 9.997031 13.545308 7.479258 8.732979 29 C 6.294781 9.453504 12.320240 6.121570 7.912497 30 C 6.766916 10.333552 13.497423 7.299374 8.831775 31 C 8.191442 11.725224 14.758604 8.526329 10.072635 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314331 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886554 5.443213 3.111494 5.176061 37 H 3.822161 4.584080 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865803 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185412 6.699328 44 H 8.004508 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676110 12.666108 7.030083 7.904703 46 H 4.910273 7.487794 10.185453 4.056381 6.159525 47 H 6.775012 10.844654 14.532181 8.507412 9.611307 48 H 7.118726 9.942332 12.448700 6.294192 8.254972 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723454 12.710781 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457761 1.547261 13 C 4.676621 3.424646 4.417046 11.843388 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703921 12.941576 2.577641 17 C 5.505027 3.702887 4.731616 12.238663 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445027 19 C 6.856084 5.240383 5.256583 14.238097 3.867873 20 C 6.840059 4.732490 5.278711 13.591577 3.844895 21 C 6.059749 2.198949 1.324540 12.302121 3.606845 22 C 2.315221 6.470650 7.940425 7.774370 4.816266 23 C 7.400055 5.387968 5.502785 14.510716 4.332961 24 C 2.454967 6.712597 8.607647 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759048 4.127519 26 C 3.746239 7.842370 9.618874 4.833165 6.829479 27 C 2.831108 6.586614 8.664892 4.833637 5.645438 28 C 4.880870 8.714127 10.557249 3.511223 7.934497 29 C 4.216773 7.598294 9.692154 3.511351 6.936901 30 C 5.074217 8.609364 10.595637 2.591960 7.986450 31 C 6.468753 9.746026 11.737753 1.163423 9.305564 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485865 2.161044 34 H 4.074954 3.303581 3.919787 11.141775 2.194438 35 H 2.799476 5.293836 7.179042 9.319719 2.834256 36 H 4.064363 5.510670 6.987080 11.066636 2.768446 37 H 3.256432 6.387341 7.988725 10.133151 3.502421 38 H 3.794128 1.917405 4.051975 9.748860 1.934172 39 H 5.280011 3.544847 4.959308 11.540100 2.710778 40 H 7.586876 6.078516 5.815611 15.075744 4.730490 41 H 7.581910 5.305512 5.861630 14.001730 4.714329 42 H 6.413337 3.228129 2.153288 12.907857 4.017076 43 H 3.359356 7.332402 8.683961 7.746090 5.836167 44 H 7.100660 2.103225 2.150503 11.919363 4.961067 45 H 4.111276 8.209245 9.820618 5.633535 7.105771 46 H 2.449959 5.903292 8.063242 5.652172 4.887369 47 H 5.847371 9.634413 11.394770 3.494535 8.903747 48 H 4.845005 7.779911 9.937678 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688185 8.337503 6.627285 4.732190 27 C 5.224456 5.883583 7.089630 5.357434 4.124226 28 C 7.366640 7.826866 9.445988 7.699120 5.980001 29 C 6.587399 7.148817 8.359953 6.632381 5.509919 30 C 7.549444 8.033871 9.461541 7.706462 6.310485 31 C 8.923873 9.358642 10.762270 9.011567 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626686 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831439 8.593224 6.950186 4.863821 46 H 4.571833 5.323590 6.260967 4.575025 3.717459 47 H 8.306026 8.709642 10.421899 8.682952 6.876285 48 H 7.049860 7.605332 8.620281 6.948002 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308988 6.828980 4.544744 4.997706 22 C 6.662968 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126866 9.157733 2.511187 10.493891 10.524525 27 C 8.144112 7.609798 2.482893 9.442477 8.977620 28 C 10.326904 10.156530 3.780587 11.685775 11.535622 29 C 9.465710 8.779345 3.762906 10.747294 10.136996 30 C 10.484847 9.992761 4.273870 11.806905 11.365618 31 C 11.831717 11.212116 5.702387 13.139235 12.575103 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346537 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803314 7.103965 4.406803 5.371747 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954052 6.368647 5.532803 45 H 9.238811 9.539189 2.745819 10.610357 10.881967 46 H 7.395873 6.665373 2.671191 8.646755 8.018301 47 H 11.250410 11.179504 4.655670 12.619091 12.558320 48 H 9.814871 8.872290 4.630204 11.040458 10.194955 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826001 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949305 0.000000 26 C 8.828433 3.025232 11.105841 1.403814 9.022542 27 C 8.041565 3.778205 9.785981 1.403238 7.817359 28 C 9.876127 4.409237 12.213817 2.425990 9.857287 29 C 9.176631 4.960038 11.021588 2.426899 8.762308 30 C 10.039313 5.218966 12.181359 2.803782 9.743128 31 C 11.268915 6.623843 13.453286 4.232318 10.823894 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666664 3.871360 34 H 2.646680 4.615635 5.107841 6.067939 4.137770 35 H 6.411161 4.871913 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636888 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275814 40 H 5.059320 8.515700 2.162760 9.990761 6.337129 41 H 5.779087 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945255 5.176476 8.215607 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480024 6.223238 8.510753 1.081498 45 H 8.942389 2.727345 11.341562 2.165877 9.362330 46 H 7.479865 4.044897 8.891451 2.147419 7.155950 47 H 10.703486 5.067724 13.198258 3.408812 10.743210 48 H 9.534984 5.902241 11.182550 3.410022 8.901797 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707904 5.028294 6.822350 6.262795 7.067318 34 H 7.066007 6.564281 8.294462 7.870171 8.655765 35 H 6.256887 4.668158 7.194352 5.858271 7.028497 36 H 7.707900 6.349607 8.765010 7.592262 8.719509 37 H 6.543158 5.512463 7.634144 6.767567 7.736773 38 H 6.934137 5.335456 7.797968 6.410959 7.574398 39 H 8.812265 7.056620 9.703353 8.133862 9.406224 40 H 11.149391 10.263996 12.389973 11.596252 12.600454 41 H 11.223373 9.518523 12.161474 10.600354 11.882889 42 H 9.150938 8.588382 10.278323 9.779106 10.570090 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581284 8.231364 10.303971 9.056072 10.066696 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387476 3.251306 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855103 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436858 41 H 13.029528 5.807203 6.601972 6.115737 5.556076 42 H 11.845453 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051061 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863152 7.048873 6.739104 46 H 4.596370 5.574225 4.594975 6.094888 3.779720 47 H 2.676302 8.956377 7.684083 9.112672 8.223829 48 H 2.676193 8.049180 6.786235 8.418456 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420081 7.187052 4.508347 5.357646 4.703174 43 H 6.815520 5.592635 6.667339 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155292 45 H 8.033940 6.786133 7.429893 9.305715 11.177201 46 H 5.498507 4.863232 4.476310 6.057099 9.519907 47 H 9.759722 8.564831 8.809390 10.753046 13.285380 48 H 7.824555 7.156776 6.530033 8.121790 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653428 9.142857 2.248909 10.002685 0.000000 46 H 8.511179 8.086801 4.799164 7.546907 4.298550 47 H 13.206599 11.058699 4.699854 11.195298 2.451375 48 H 10.553496 10.223770 6.348142 9.081266 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799545001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3464 1342. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000430 -0.000003147 -0.000002099 2 9 0.000000329 -0.000002319 -0.000000683 3 9 -0.000000053 0.000001476 -0.000000216 4 8 -0.000000194 0.000001451 0.000000598 5 7 0.000000168 -0.000001063 0.000002792 6 7 0.000000045 -0.000000255 -0.000001358 7 7 -0.000000180 0.000000561 0.000003574 8 7 -0.000000028 -0.000001140 0.000005255 9 7 -0.000000278 0.000002390 0.000000014 10 6 0.000000111 0.000000093 0.000000055 11 6 0.000000134 -0.000000395 -0.000001686 12 6 0.000000170 -0.000001478 0.000001326 13 6 0.000000100 0.000000492 -0.000000009 14 6 -0.000000022 0.000001105 -0.000002860 15 6 0.000000210 -0.000001047 -0.000001660 16 6 -0.000000049 -0.000000808 -0.000000348 17 6 -0.000000404 0.000002022 0.000000116 18 6 0.000000157 -0.000001212 -0.000001478 19 6 -0.000000025 -0.000000445 -0.000000623 20 6 -0.000000313 0.000002346 0.000000349 21 6 -0.000000201 -0.000001613 0.000003947 22 6 0.000000386 -0.000002841 -0.000001822 23 6 -0.000000120 0.000001145 -0.000000229 24 6 0.000000120 -0.000000472 -0.000001097 25 6 -0.000000110 0.000000048 0.000005223 26 6 0.000000257 -0.000001381 -0.000001256 27 6 -0.000000136 0.000001220 -0.000000768 28 6 0.000000083 -0.000000658 -0.000000995 29 6 -0.000000147 0.000001969 -0.000000424 30 6 -0.000000070 0.000001022 -0.000000521 31 6 -0.000000253 0.000001757 -0.000000217 32 1 0.000000202 -0.000001347 -0.000002125 33 1 0.000000132 -0.000001488 0.000001432 34 1 0.000000227 -0.000002516 0.000000917 35 1 -0.000000163 0.000002077 -0.000002441 36 1 -0.000000102 0.000001587 -0.000002925 37 1 0.000000048 0.000000736 -0.000004105 38 1 -0.000000262 0.000001576 0.000001832 39 1 -0.000000343 0.000002964 0.000000658 40 1 0.000000216 -0.000001417 -0.000000848 41 1 -0.000000414 0.000003601 0.000000541 42 1 0.000000234 -0.000003063 0.000003472 43 1 0.000000516 -0.000003832 -0.000001996 44 1 -0.000000345 0.000001198 0.000006079 45 1 0.000000360 -0.000002691 -0.000001579 46 1 -0.000000218 0.000001927 -0.000000651 47 1 0.000000183 -0.000001391 -0.000001047 48 1 -0.000000387 0.000003254 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000040 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= -2.09D-11 DEPred=-1.50D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.31380268D-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: 0.39540 0.60460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 -0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 0.00000 -0.00000 0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 0.00000 2.06643 A52 2.12107 -0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000003 0.000004 YES Predicted change in Energy=-1.684373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562057 2 9 0 -3.569345 -1.145705 1.730543 3 9 0 -7.009921 -1.112716 -1.440163 4 8 0 -0.873815 0.292680 -1.257336 5 7 0 -2.132548 2.040587 0.733016 6 7 0 1.550751 -1.017047 0.228924 7 7 0 -1.825360 2.744008 -0.379316 8 7 0 -3.487075 3.761026 0.754709 9 7 0 8.663317 0.924572 -1.671486 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255639 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805049 -2.512146 -0.941745 15 6 0 0.478816 -1.382258 0.865501 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652606 -0.967581 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850820 -0.454926 -2.114216 21 6 0 -3.124116 2.658678 1.393064 22 6 0 2.404560 -1.314511 2.360302 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667967 3.763304 -0.322878 26 6 0 5.112982 -0.515829 1.274674 27 6 0 4.036572 -0.219728 -0.866589 28 6 0 6.325375 -0.133909 0.724831 29 6 0 5.244004 0.163789 -1.428387 30 6 0 6.398408 0.209070 -0.633941 31 6 0 7.646692 0.603411 -1.205778 32 1 0 -1.526328 -2.011771 1.020298 33 1 0 -0.381737 1.026954 1.184762 34 1 0 -1.860915 0.400215 1.948563 35 1 0 -0.152379 -2.098515 -1.711912 36 1 0 -1.796675 -2.676633 -1.370939 37 1 0 -0.403211 -3.478147 -0.625108 38 1 0 -1.073600 1.247762 -1.313418 39 1 0 -2.815781 0.099169 -2.521706 40 1 0 -5.988856 -1.485952 0.932598 41 1 0 -5.210555 -0.283235 -3.122437 42 1 0 -3.537360 2.281094 2.318014 43 1 0 3.087669 -1.359741 3.196367 44 1 0 -2.682473 4.530204 -1.085303 45 1 0 5.078456 -0.778254 2.326748 46 1 0 3.139403 -0.256275 -1.473929 47 1 0 7.217705 -0.099714 1.340627 48 1 0 5.299193 0.428971 -2.478894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130954 4.813515 7 N 5.929274 4.756348 6.548235 2.772249 1.351461 8 N 7.155218 5.003501 6.401661 4.786113 2.189777 9 N 9.352502 12.864597 15.806784 9.567010 11.116556 10 C 3.860815 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229547 1.352045 3.591979 3.738472 3.485143 17 C 6.259294 3.616167 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980391 4.400900 5.661276 19 C 6.536953 2.333921 2.345314 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141732 5.201617 6.621348 25 C 7.071426 5.396979 6.623931 4.017141 2.090296 26 C 4.702049 8.717073 12.437499 6.550305 7.702361 27 C 4.977345 8.090271 11.097360 4.952488 6.762085 28 C 6.077177 9.997032 13.545308 7.479257 8.732981 29 C 6.294781 9.453503 12.320238 6.121566 7.912493 30 C 6.766916 10.333552 13.497421 7.299372 8.831774 31 C 8.191442 11.725224 14.758602 8.526327 10.072633 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111495 5.176061 37 H 3.822161 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865804 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185412 6.699328 44 H 8.004508 6.397770 7.120061 4.610580 3.131595 45 H 4.432606 8.676113 12.666110 7.030085 7.904709 46 H 4.910273 7.487792 10.185450 4.056375 6.159517 47 H 6.775012 10.844656 14.532181 8.507413 9.611311 48 H 7.118726 9.942330 12.448696 6.294188 8.254965 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254248 0.000000 9 N 7.613806 10.723451 12.710779 0.000000 10 C 3.236536 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457760 1.547261 13 C 4.676621 3.424647 4.417046 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317970 4.703921 12.941576 2.577641 17 C 5.505027 3.702888 4.731616 12.238661 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445026 19 C 6.856084 5.240383 5.256582 14.238096 3.867873 20 C 6.840058 4.732490 5.278710 13.591575 3.844896 21 C 6.059749 2.198949 1.324540 12.302120 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400055 5.387968 5.502784 14.510714 4.332961 24 C 2.454967 6.712596 8.607647 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759045 4.127519 26 C 3.746239 7.842373 9.618878 4.833165 6.829480 27 C 2.831108 6.586609 8.664887 4.833638 5.645436 28 C 4.880870 8.714128 10.557252 3.511223 7.934497 29 C 4.216773 7.598288 9.692149 3.511351 6.936899 30 C 5.074217 8.609362 10.595636 2.591960 7.986449 31 C 6.468752 9.746024 11.737751 1.163423 9.305563 32 H 3.329289 4.966464 6.102478 10.940597 2.143339 33 H 2.970871 2.734714 4.159713 9.485865 2.161044 34 H 4.074954 3.303581 3.919787 11.141776 2.194438 35 H 2.799477 5.293837 7.179041 9.319719 2.834255 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387342 7.988725 10.133152 3.502421 38 H 3.794127 1.917405 4.051975 9.748857 1.934172 39 H 5.280010 3.544847 4.959307 11.540097 2.710778 40 H 7.586876 6.078517 5.815610 15.075743 4.730490 41 H 7.581910 5.305512 5.861629 14.001727 4.714329 42 H 6.413338 3.228129 2.153288 12.907857 4.017075 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100660 2.103225 2.150503 11.919360 4.961067 45 H 4.111276 8.209250 9.820625 5.633535 7.105773 46 H 2.449959 5.903283 8.063233 5.652172 4.887365 47 H 5.847371 9.634416 11.394775 3.494535 8.903748 48 H 4.845004 7.779902 9.937669 3.494976 7.277146 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491227 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688187 8.337503 6.627284 4.732190 27 C 5.224456 5.883580 7.089628 5.357436 4.124226 28 C 7.366640 7.826868 9.445988 7.699119 5.980001 29 C 6.587399 7.148814 8.359951 6.632382 5.509919 30 C 7.549444 8.033871 9.461540 7.706462 6.310485 31 C 8.923873 9.358641 10.762269 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107333 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831444 8.593226 6.950184 4.863821 46 H 4.571833 5.323584 6.260963 4.575028 3.717458 47 H 8.306026 8.709645 10.421900 8.682950 6.876285 48 H 7.049859 7.605327 8.620277 6.948004 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926110 7.810361 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251661 5.585756 5.076141 26 C 9.126867 9.157733 2.511187 10.493892 10.524525 27 C 8.144110 7.609795 2.482893 9.442476 8.977618 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465709 8.779342 3.762906 10.747292 10.136993 30 C 10.484847 9.992760 4.273870 11.806905 11.365616 31 C 11.831716 11.212114 5.702387 13.139234 12.575100 32 H 2.737901 3.859546 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116343 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128542 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716395 4.803312 7.103967 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799101 4.891736 7.954051 6.368647 5.532803 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395870 6.665369 2.671191 8.646752 8.018297 47 H 11.250411 11.179504 4.655670 12.619092 12.558320 48 H 9.814869 8.872286 4.630204 11.040455 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078415 8.855043 0.000000 24 C 7.826002 2.538496 9.812599 0.000000 25 C 2.091106 7.662519 5.632856 7.949304 0.000000 26 C 8.828437 3.025232 11.105841 1.403814 9.022545 27 C 8.041561 3.778205 9.785979 1.403238 7.817353 28 C 9.876131 4.409237 12.213817 2.425990 9.857289 29 C 9.176627 4.960038 11.021585 2.426899 8.762302 30 C 10.039312 5.218966 12.181357 2.803782 9.743125 31 C 11.268914 6.623843 13.453285 4.232318 10.823892 32 H 4.950250 4.211136 4.844958 5.688422 6.038124 33 H 3.197899 3.824632 6.131946 4.666664 3.871360 34 H 2.646680 4.615636 5.107841 6.067940 4.137770 35 H 6.411161 4.871912 5.726663 4.901804 6.528286 36 H 6.153646 5.781688 4.315394 6.398608 6.582581 37 H 7.009777 4.634390 5.932517 5.354975 7.593357 38 H 3.677002 5.670897 5.123913 5.636886 3.138650 39 H 4.687385 7.285908 3.372849 7.435450 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337129 41 H 5.779085 9.440018 2.145572 9.850986 5.538661 42 H 1.081144 6.945256 5.176474 8.215608 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480023 6.223238 8.510751 1.081498 45 H 8.942397 2.727346 11.341563 2.165877 9.362336 46 H 7.479857 4.044896 8.891448 2.147419 7.155940 47 H 10.703492 5.067724 13.198259 3.408812 10.743214 48 H 9.534977 5.902241 11.182547 3.410022 8.901787 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707907 5.028291 6.822352 6.262792 7.067318 34 H 7.066010 6.564279 8.294465 7.870169 8.655766 35 H 6.256885 4.668160 7.194350 5.858272 7.028497 36 H 7.707899 6.349608 8.765009 7.592263 8.719509 37 H 6.543156 5.512465 7.634142 6.767569 7.736774 38 H 6.934138 5.335451 7.797968 6.410954 7.574396 39 H 8.812264 7.056617 9.703353 8.133858 9.406222 40 H 11.149392 10.263995 12.389974 11.596250 12.600454 41 H 11.223373 9.518520 12.161473 10.600350 11.882887 42 H 9.150943 8.588379 10.278327 9.779103 10.570090 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581286 8.231358 10.303972 9.056065 10.066694 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387476 3.251305 0.000000 34 H 10.019269 2.606011 1.778809 0.000000 35 H 8.269346 3.059450 4.267539 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855104 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493568 39 H 10.556954 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494255 6.149639 4.650774 6.436858 41 H 13.029525 5.807204 6.601972 6.115736 5.556075 42 H 11.845453 4.914977 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398421 5.927470 44 H 11.051058 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863158 7.048878 6.739102 46 H 4.596370 5.574225 4.594969 6.094884 3.779724 47 H 2.676302 8.956377 7.684087 9.112675 8.223827 48 H 2.676193 8.049180 6.786230 8.418453 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411311 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420080 7.187052 4.508346 5.357645 4.703173 43 H 6.815520 5.592634 6.667338 8.347185 9.355420 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033938 6.786129 7.429896 9.305716 11.177203 46 H 5.498510 4.863237 4.476303 6.057094 9.519904 47 H 9.759721 8.564828 8.809392 10.753046 13.285382 48 H 7.824557 7.156780 6.530027 8.121786 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806057 4.167960 9.290785 0.000000 45 H 11.653429 9.142865 2.248910 10.002691 0.000000 46 H 8.511175 8.086794 4.799164 7.546896 4.298550 47 H 13.206599 11.058705 4.699855 11.195302 2.451375 48 H 10.553491 10.223764 6.348142 9.081255 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799845709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3384 3169. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000434 -0.000003144 -0.000002104 2 9 0.000000282 -0.000002296 -0.000000816 3 9 -0.000000205 0.000001451 -0.000000261 4 8 -0.000000200 0.000001498 0.000000614 5 7 0.000000002 -0.000001014 0.000002974 6 7 0.000000091 -0.000000238 -0.000001349 7 7 -0.000000205 0.000000313 0.000003845 8 7 -0.000000082 -0.000001076 0.000005258 9 7 -0.000000313 0.000002378 0.000000030 10 6 -0.000000053 0.000000066 0.000000104 11 6 0.000000082 -0.000000367 -0.000001682 12 6 0.000000098 -0.000001322 0.000001307 13 6 -0.000000101 0.000000417 -0.000000027 14 6 -0.000000036 0.000001098 -0.000002859 15 6 0.000000174 -0.000001082 -0.000001644 16 6 0.000000153 -0.000000740 -0.000000474 17 6 -0.000000190 0.000002003 0.000000404 18 6 0.000000196 -0.000001209 -0.000001466 19 6 0.000000103 -0.000000455 -0.000000486 20 6 -0.000000274 0.000002387 0.000000225 21 6 0.000000183 -0.000001938 0.000003787 22 6 0.000000400 -0.000002830 -0.000001857 23 6 -0.000000128 0.000001129 -0.000000161 24 6 0.000000093 -0.000000466 -0.000001150 25 6 -0.000000192 0.000000311 0.000005075 26 6 0.000000157 -0.000001388 -0.000001259 27 6 -0.000000130 0.000001196 -0.000000696 28 6 0.000000095 -0.000000679 -0.000000853 29 6 -0.000000305 0.000001937 -0.000000484 30 6 -0.000000163 0.000000999 -0.000000518 31 6 -0.000000012 0.000001834 -0.000000322 32 1 0.000000244 -0.000001343 -0.000002151 33 1 0.000000119 -0.000001497 0.000001440 34 1 0.000000274 -0.000002490 0.000000855 35 1 -0.000000159 0.000002074 -0.000002448 36 1 -0.000000080 0.000001589 -0.000002919 37 1 0.000000055 0.000000724 -0.000004110 38 1 -0.000000227 0.000001542 0.000001788 39 1 -0.000000373 0.000002960 0.000000642 40 1 0.000000187 -0.000001423 -0.000000854 41 1 -0.000000444 0.000003605 0.000000501 42 1 0.000000244 -0.000003016 0.000003416 43 1 0.000000508 -0.000003833 -0.000002002 44 1 -0.000000349 0.000001212 0.000006073 45 1 0.000000372 -0.000002670 -0.000001570 46 1 -0.000000186 0.000001915 -0.000000649 47 1 0.000000217 -0.000001367 -0.000001038 48 1 -0.000000359 0.000003244 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 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 0.000000021 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 DE= 3.14D-11 DEPred=-1.68D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.86459607D-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: 0.64786 0.35214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000123 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 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D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.504855D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562056 2 9 0 -3.569345 -1.145705 1.730543 3 9 0 -7.009921 -1.112716 -1.440163 4 8 0 -0.873815 0.292681 -1.257336 5 7 0 -2.132549 2.040587 0.733016 6 7 0 1.550751 -1.017047 0.228924 7 7 0 -1.825361 2.744008 -0.379315 8 7 0 -3.487075 3.761025 0.754710 9 7 0 8.663317 0.924570 -1.671486 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886405 -1.561310 0.255638 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805049 -2.512146 -0.941746 15 6 0 0.478816 -1.382258 0.865501 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652606 -0.967581 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850820 -0.454926 -2.114216 21 6 0 -3.124116 2.658678 1.393065 22 6 0 2.404560 -1.314511 2.360302 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667968 3.763304 -0.322877 26 6 0 5.112982 -0.515827 1.274674 27 6 0 4.036572 -0.219730 -0.866589 28 6 0 6.325374 -0.133907 0.724832 29 6 0 5.244005 0.163787 -1.428387 30 6 0 6.398408 0.209069 -0.633941 31 6 0 7.646693 0.603410 -1.205778 32 1 0 -1.526328 -2.011771 1.020297 33 1 0 -0.381737 1.026955 1.184762 34 1 0 -1.860915 0.400214 1.948563 35 1 0 -0.152378 -2.098514 -1.711913 36 1 0 -1.796675 -2.676633 -1.370940 37 1 0 -0.403211 -3.478147 -0.625109 38 1 0 -1.073601 1.247763 -1.313418 39 1 0 -2.815781 0.099170 -2.521706 40 1 0 -5.988855 -1.485952 0.932599 41 1 0 -5.210555 -0.283234 -3.122437 42 1 0 -3.537360 2.281094 2.318015 43 1 0 3.087669 -1.359741 3.196367 44 1 0 -2.682474 4.530204 -1.085302 45 1 0 5.078455 -0.778250 2.326749 46 1 0 3.139404 -0.256278 -1.473930 47 1 0 7.217704 -0.099710 1.340628 48 1 0 5.299194 0.428967 -2.478895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074705 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130954 4.813515 7 N 5.929274 4.756348 6.548235 2.772249 1.351461 8 N 7.155217 5.003501 6.401661 4.786113 2.189777 9 N 9.352503 12.864597 15.806785 9.567011 11.116557 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229546 1.352045 3.591979 3.738472 3.485143 17 C 6.259294 3.616167 3.612980 2.747032 3.659568 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141732 5.201618 6.621348 25 C 7.071426 5.396979 6.623930 4.017141 2.090296 26 C 4.702049 8.717072 12.437499 6.550305 7.702360 27 C 4.977345 8.090272 11.097361 4.952490 6.762087 28 C 6.077177 9.997032 13.545308 7.479258 8.732981 29 C 6.294781 9.453504 12.320239 6.121568 7.912495 30 C 6.766916 10.333552 13.497422 7.299373 8.831775 31 C 8.191442 11.725224 14.758603 8.526328 10.072635 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111495 5.176061 37 H 3.822161 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865804 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185412 6.699328 44 H 8.004508 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676112 12.666109 7.030084 7.904707 46 H 4.910273 7.487793 10.185452 4.056377 6.159520 47 H 6.775012 10.844656 14.532181 8.507413 9.611310 48 H 7.118726 9.942331 12.448697 6.294190 8.254968 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723453 12.710780 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457761 1.547261 13 C 4.676621 3.424646 4.417046 11.843387 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317970 4.703921 12.941576 2.577641 17 C 5.505027 3.702887 4.731616 12.238662 2.548810 18 C 1.377645 5.990288 7.755333 6.865801 4.445026 19 C 6.856084 5.240383 5.256582 14.238097 3.867873 20 C 6.840058 4.732490 5.278710 13.591576 3.844896 21 C 6.059749 2.198949 1.324540 12.302121 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400055 5.387968 5.502784 14.510715 4.332961 24 C 2.454967 6.712597 8.607647 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759047 4.127519 26 C 3.746239 7.842372 9.618877 4.833165 6.829480 27 C 2.831108 6.586611 8.664889 4.833638 5.645437 28 C 4.880870 8.714128 10.557251 3.511223 7.934497 29 C 4.216773 7.598291 9.692151 3.511351 6.936900 30 C 5.074217 8.609363 10.595637 2.591960 7.986449 31 C 6.468753 9.746025 11.737753 1.163423 9.305563 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970872 2.734714 4.159713 9.485866 2.161044 34 H 4.074954 3.303581 3.919787 11.141776 2.194438 35 H 2.799476 5.293836 7.179041 9.319719 2.834255 36 H 4.064363 5.510670 6.987080 11.066636 2.768446 37 H 3.256432 6.387341 7.988725 10.133151 3.502421 38 H 3.794127 1.917405 4.051975 9.748859 1.934172 39 H 5.280010 3.544847 4.959307 11.540098 2.710778 40 H 7.586876 6.078516 5.815610 15.075744 4.730490 41 H 7.581910 5.305511 5.861629 14.001728 4.714329 42 H 6.413338 3.228129 2.153288 12.907858 4.017076 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100660 2.103225 2.150503 11.919362 4.961067 45 H 4.111276 8.209249 9.820623 5.633535 7.105772 46 H 2.449959 5.903286 8.063237 5.652172 4.887366 47 H 5.847371 9.634416 11.394774 3.494535 8.903748 48 H 4.845004 7.779906 9.937673 3.494976 7.277148 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438829 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688187 8.337503 6.627284 4.732190 27 C 5.224456 5.883581 7.089629 5.357435 4.124226 28 C 7.366640 7.826867 9.445988 7.699119 5.980001 29 C 6.587399 7.148815 8.359952 6.632381 5.509919 30 C 7.549444 8.033871 9.461540 7.706462 6.310485 31 C 8.923873 9.358642 10.762270 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831442 8.593225 6.950185 4.863821 46 H 4.571833 5.323587 6.260964 4.575026 3.717459 47 H 8.306026 8.709644 10.421900 8.682951 6.876285 48 H 7.049859 7.605329 8.620279 6.948004 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912884 4.341654 7.251662 5.585756 5.076141 26 C 9.126867 9.157733 2.511187 10.493892 10.524525 27 C 8.144111 7.609796 2.482893 9.442476 8.977619 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465709 8.779343 3.762906 10.747293 10.136994 30 C 10.484847 9.992760 4.273870 11.806905 11.365617 31 C 11.831716 11.212115 5.702387 13.139235 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803313 7.103966 4.406802 5.371746 43 H 7.581781 8.340968 2.220628 8.923814 9.593779 44 H 5.799101 4.891736 7.954052 6.368647 5.532803 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395872 6.665371 2.671191 8.646753 8.018299 47 H 11.250411 11.179504 4.655670 12.619092 12.558320 48 H 9.814870 8.872288 4.630204 11.040456 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826002 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949304 0.000000 26 C 8.828436 3.025232 11.105841 1.403814 9.022544 27 C 8.041563 3.778205 9.785980 1.403238 7.817355 28 C 9.876130 4.409237 12.213817 2.425990 9.857289 29 C 9.176629 4.960038 11.021586 2.426899 8.762305 30 C 10.039313 5.218966 12.181358 2.803782 9.743127 31 C 11.268915 6.623843 13.453285 4.232318 10.823894 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666665 3.871360 34 H 2.646680 4.615636 5.107841 6.067940 4.137770 35 H 6.411161 4.871913 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636887 3.138650 39 H 4.687385 7.285908 3.372849 7.435450 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337129 41 H 5.779086 9.440018 2.145572 9.850987 5.538660 42 H 1.081144 6.945256 5.176475 8.215607 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480023 6.223238 8.510752 1.081498 45 H 8.942394 2.727346 11.341563 2.165877 9.362334 46 H 7.479861 4.044896 8.891449 2.147419 7.155944 47 H 10.703490 5.067724 13.198259 3.408812 10.743213 48 H 9.534980 5.902241 11.182548 3.410022 8.901791 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707906 5.028293 6.822352 6.262793 7.067318 34 H 7.066010 6.564280 8.294464 7.870170 8.655766 35 H 6.256886 4.668159 7.194351 5.858271 7.028497 36 H 7.707899 6.349607 8.765010 7.592263 8.719509 37 H 6.543156 5.512464 7.634143 6.767568 7.736773 38 H 6.934138 5.335453 7.797968 6.410956 7.574397 39 H 8.812264 7.056618 9.703353 8.133860 9.406223 40 H 11.149392 10.263995 12.389974 11.596251 12.600454 41 H 11.223373 9.518521 12.161474 10.600352 11.882887 42 H 9.150941 8.588380 10.278326 9.779104 10.570091 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581286 8.231360 10.303972 9.056068 10.066695 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387477 3.251306 0.000000 34 H 10.019270 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267539 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044182 2.473664 4.855104 4.877538 1.774104 38 H 8.744730 4.034321 2.601602 3.461029 3.493568 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494255 6.149639 4.650774 6.436858 41 H 13.029526 5.807204 6.601972 6.115736 5.556075 42 H 11.845454 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398420 5.927470 44 H 11.051060 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863156 7.048877 6.739103 46 H 4.596371 5.574225 4.594972 6.094886 3.779722 47 H 2.676302 8.956377 7.684086 9.112674 8.223827 48 H 2.676193 8.049180 6.786233 8.418455 6.057728 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300650 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592635 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155292 45 H 8.033939 6.786130 7.429895 9.305716 11.177202 46 H 5.498509 4.863235 4.476306 6.057096 9.519905 47 H 9.759721 8.564829 8.809391 10.753046 13.285382 48 H 7.824556 7.156779 6.530029 8.121787 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806057 4.167960 9.290785 0.000000 45 H 11.653429 9.142862 2.248910 10.002690 0.000000 46 H 8.511176 8.086797 4.799164 7.546900 4.298550 47 H 13.206599 11.058703 4.699855 11.195301 2.451375 48 H 10.553493 10.223767 6.348142 9.081260 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799571062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1635 1436. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000003146 -0.000002108 2 9 0.000000258 -0.000002280 -0.000000879 3 9 -0.000000251 0.000001447 -0.000000282 4 8 -0.000000178 0.000001497 0.000000597 5 7 -0.000000143 -0.000001052 0.000003178 6 7 0.000000103 -0.000000230 -0.000001374 7 7 -0.000000106 0.000000233 0.000003855 8 7 0.000000007 -0.000001130 0.000005190 9 7 -0.000000215 0.000002427 -0.000000025 10 6 -0.000000110 0.000000066 0.000000099 11 6 0.000000071 -0.000000361 -0.000001670 12 6 0.000000074 -0.000001254 0.000001282 13 6 -0.000000186 0.000000384 0.000000014 14 6 -0.000000041 0.000001094 -0.000002858 15 6 0.000000139 -0.000001095 -0.000001630 16 6 0.000000209 -0.000000720 -0.000000497 17 6 -0.000000114 0.000001994 0.000000483 18 6 0.000000209 -0.000001224 -0.000001411 19 6 0.000000170 -0.000000445 -0.000000441 20 6 -0.000000272 0.000002397 0.000000164 21 6 0.000000299 -0.000002012 0.000003688 22 6 0.000000391 -0.000002831 -0.000001861 23 6 -0.000000129 0.000001116 -0.000000108 24 6 0.000000045 -0.000000463 -0.000001216 25 6 -0.000000371 0.000000526 0.000005096 26 6 0.000000225 -0.000001426 -0.000001236 27 6 -0.000000065 0.000001257 -0.000000741 28 6 0.000000181 -0.000000641 -0.000001114 29 6 -0.000000126 0.000001984 -0.000000326 30 6 -0.000000023 0.000001057 -0.000000624 31 6 -0.000000494 0.000001669 -0.000000086 32 1 0.000000251 -0.000001338 -0.000002154 33 1 0.000000133 -0.000001506 0.000001439 34 1 0.000000286 -0.000002483 0.000000838 35 1 -0.000000154 0.000002074 -0.000002452 36 1 -0.000000077 0.000001589 -0.000002919 37 1 0.000000056 0.000000721 -0.000004107 38 1 -0.000000229 0.000001535 0.000001786 39 1 -0.000000376 0.000002961 0.000000623 40 1 0.000000177 -0.000001420 -0.000000863 41 1 -0.000000454 0.000003604 0.000000487 42 1 0.000000249 -0.000002999 0.000003383 43 1 0.000000509 -0.000003830 -0.000002005 44 1 -0.000000329 0.000001177 0.000006086 45 1 0.000000369 -0.000002709 -0.000001549 46 1 -0.000000205 0.000001937 -0.000000636 47 1 0.000000178 -0.000001405 -0.000001036 48 1 -0.000000393 0.000003257 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001647 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 0.000000055 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 Trust test= 0.00D+00 RLast= 3.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.64047062D-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: 0.16135 0.83865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000122 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55500 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 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1.98168 -0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 -0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 -0.00000 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-0.00000 0.00314 D79 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 -0.00000 0.00000 -0.00086 D82 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D86 3.13829 0.00000 0.00000 0.00000 0.00000 3.13829 D87 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D89 -3.12377 0.00000 0.00000 -0.00000 0.00000 -3.12377 D90 0.01810 0.00000 0.00000 -0.00000 0.00000 0.01810 D91 0.01642 0.00000 0.00000 -0.00000 0.00000 0.01642 D92 -3.12489 0.00000 0.00000 0.00000 0.00000 -3.12489 D93 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.551813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712732 2.562057 2 9 0 -3.569345 -1.145705 1.730543 3 9 0 -7.009921 -1.112716 -1.440162 4 8 0 -0.873815 0.292680 -1.257336 5 7 0 -2.132548 2.040587 0.733015 6 7 0 1.550751 -1.017047 0.228924 7 7 0 -1.825360 2.744008 -0.379316 8 7 0 -3.487074 3.761026 0.754709 9 7 0 8.663317 0.924572 -1.671486 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255638 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512146 -0.941745 15 6 0 0.478815 -1.382258 0.865501 16 6 0 -3.969024 -0.908902 0.460816 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652605 -0.967581 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850820 -0.454926 -2.114216 21 6 0 -3.124116 2.658679 1.393064 22 6 0 2.404560 -1.314512 2.360302 23 6 0 -5.722123 -0.899993 -1.132114 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667966 3.763304 -0.322878 26 6 0 5.112982 -0.515828 1.274674 27 6 0 4.036572 -0.219728 -0.866589 28 6 0 6.325374 -0.133909 0.724831 29 6 0 5.244004 0.163790 -1.428387 30 6 0 6.398408 0.209070 -0.633940 31 6 0 7.646692 0.603411 -1.205778 32 1 0 -1.526328 -2.011771 1.020298 33 1 0 -0.381737 1.026954 1.184762 34 1 0 -1.860915 0.400215 1.948563 35 1 0 -0.152379 -2.098515 -1.711913 36 1 0 -1.796675 -2.676634 -1.370939 37 1 0 -0.403211 -3.478147 -0.625108 38 1 0 -1.073600 1.247762 -1.313418 39 1 0 -2.815781 0.099169 -2.521706 40 1 0 -5.988856 -1.485952 0.932599 41 1 0 -5.210555 -0.283235 -3.122437 42 1 0 -3.537360 2.281095 2.318014 43 1 0 3.087669 -1.359741 3.196367 44 1 0 -2.682472 4.530204 -1.085303 45 1 0 5.078456 -0.778254 2.326748 46 1 0 3.139403 -0.256275 -1.473929 47 1 0 7.217704 -0.099713 1.340627 48 1 0 5.299193 0.428971 -2.478894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130954 4.813515 7 N 5.929274 4.756348 6.548236 2.772249 1.351461 8 N 7.155218 5.003502 6.401662 4.786113 2.189777 9 N 9.352503 12.864597 15.806784 9.567010 11.116556 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958104 3.845186 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201617 6.621347 25 C 7.071426 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717072 12.437499 6.550305 7.702360 27 C 4.977345 8.090271 11.097361 4.952488 6.762085 28 C 6.077177 9.997032 13.545308 7.479258 8.732981 29 C 6.294781 9.453503 12.320238 6.121566 7.912493 30 C 6.766916 10.333552 13.497422 7.299373 8.831774 31 C 8.191442 11.725224 14.758602 8.526327 10.072633 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314332 6.347021 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822161 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389666 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865805 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185412 6.699328 44 H 8.004508 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676113 12.666110 7.030085 7.904709 46 H 4.910273 7.487792 10.185451 4.056376 6.159517 47 H 6.775012 10.844656 14.532181 8.507413 9.611311 48 H 7.118726 9.942330 12.448697 6.294188 8.254965 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613806 10.723450 12.710778 0.000000 10 C 3.236536 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457760 1.547261 13 C 4.676621 3.424647 4.417046 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317971 4.703922 12.941576 2.577641 17 C 5.505027 3.702888 4.731616 12.238661 2.548810 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238096 3.867873 20 C 6.840058 4.732491 5.278711 13.591576 3.844895 21 C 6.059749 2.198949 1.324540 12.302120 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400055 5.387969 5.502785 14.510715 4.332961 24 C 2.454967 6.712595 8.607646 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759044 4.127519 26 C 3.746239 7.842372 9.618878 4.833166 6.829480 27 C 2.831108 6.586608 8.664886 4.833638 5.645436 28 C 4.880870 8.714127 10.557251 3.511223 7.934497 29 C 4.216773 7.598288 9.692148 3.511351 6.936899 30 C 5.074217 8.609361 10.595635 2.591960 7.986449 31 C 6.468753 9.746023 11.737751 1.163423 9.305563 32 H 3.329288 4.966464 6.102478 10.940598 2.143339 33 H 2.970871 2.734713 4.159713 9.485865 2.161044 34 H 4.074954 3.303581 3.919787 11.141775 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834256 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387341 7.988725 10.133152 3.502421 38 H 3.794127 1.917405 4.051975 9.748857 1.934172 39 H 5.280010 3.544847 4.959307 11.540098 2.710778 40 H 7.586876 6.078517 5.815611 15.075743 4.730490 41 H 7.581910 5.305512 5.861629 14.001728 4.714329 42 H 6.413338 3.228129 2.153288 12.907857 4.017075 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100659 2.103225 2.150503 11.919358 4.961067 45 H 4.111276 8.209249 9.820625 5.633536 7.105773 46 H 2.449959 5.903282 8.063233 5.652172 4.887365 47 H 5.847371 9.634415 11.394775 3.494536 8.903748 48 H 4.845004 7.779902 9.937669 3.494976 7.277147 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688187 8.337503 6.627284 4.732190 27 C 5.224456 5.883579 7.089628 5.357436 4.124226 28 C 7.366640 7.826868 9.445988 7.699119 5.980001 29 C 6.587399 7.148814 8.359951 6.632382 5.509919 30 C 7.549444 8.033871 9.461540 7.706462 6.310485 31 C 8.923873 9.358641 10.762269 9.011567 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831443 8.593225 6.950184 4.863821 46 H 4.571833 5.323585 6.260963 4.575028 3.717459 47 H 8.306026 8.709645 10.421900 8.682951 6.876285 48 H 7.049859 7.605327 8.620278 6.948005 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810361 1.470278 9.276801 9.178479 25 C 4.912885 4.341655 7.251661 5.585757 5.076141 26 C 9.126867 9.157733 2.511187 10.493892 10.524525 27 C 8.144110 7.609795 2.482893 9.442476 8.977618 28 C 10.326905 10.156530 3.780587 11.685776 11.535622 29 C 9.465709 8.779342 3.762906 10.747293 10.136994 30 C 10.484847 9.992760 4.273870 11.806905 11.365617 31 C 11.831716 11.212114 5.702387 13.139235 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103966 4.406802 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891737 7.954051 6.368648 5.532804 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395871 6.665370 2.671191 8.646753 8.018298 47 H 11.250411 11.179504 4.655670 12.619092 12.558320 48 H 9.814869 8.872286 4.630204 11.040455 10.194951 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826001 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949303 0.000000 26 C 8.828436 3.025232 11.105841 1.403814 9.022544 27 C 8.041561 3.778205 9.785979 1.403238 7.817352 28 C 9.876130 4.409237 12.213817 2.425990 9.857289 29 C 9.176627 4.960038 11.021585 2.426899 8.762301 30 C 10.039312 5.218966 12.181357 2.803782 9.743125 31 C 11.268913 6.623843 13.453285 4.232318 10.823891 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666664 3.871360 34 H 2.646680 4.615636 5.107841 6.067939 4.137770 35 H 6.411161 4.871912 5.726663 4.901804 6.528286 36 H 6.153646 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634390 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636886 3.138650 39 H 4.687385 7.285908 3.372849 7.435450 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337130 41 H 5.779086 9.440018 2.145572 9.850986 5.538661 42 H 1.081144 6.945257 5.176475 8.215607 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480023 6.223239 8.510751 1.081498 45 H 8.942396 2.727346 11.341563 2.165877 9.362335 46 H 7.479857 4.044896 8.891449 2.147419 7.155940 47 H 10.703491 5.067724 13.198259 3.408812 10.743213 48 H 9.534977 5.902241 11.182548 3.410022 8.901787 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707907 5.028291 6.822352 6.262791 7.067318 34 H 7.066010 6.564279 8.294465 7.870169 8.655766 35 H 6.256885 4.668160 7.194351 5.858272 7.028498 36 H 7.707899 6.349608 8.765010 7.592263 8.719509 37 H 6.543156 5.512465 7.634142 6.767569 7.736774 38 H 6.934138 5.335451 7.797968 6.410954 7.574396 39 H 8.812264 7.056617 9.703353 8.133859 9.406222 40 H 11.149392 10.263995 12.389974 11.596250 12.600454 41 H 11.223373 9.518521 12.161474 10.600351 11.882887 42 H 9.150942 8.588378 10.278327 9.779102 10.570090 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581286 8.231357 10.303971 9.056064 10.066693 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387476 3.251306 0.000000 34 H 10.019269 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267539 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044183 2.473664 4.855103 4.877538 1.774104 38 H 8.744729 4.034321 2.601602 3.461029 3.493568 39 H 10.556954 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494255 6.149639 4.650774 6.436858 41 H 13.029526 5.807204 6.601972 6.115736 5.556075 42 H 11.845453 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666867 5.398421 5.927470 44 H 11.051057 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863157 7.048878 6.739102 46 H 4.596371 5.574225 4.594969 6.094884 3.779724 47 H 2.676302 8.956377 7.684086 9.112675 8.223827 48 H 2.676193 8.049180 6.786230 8.418453 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713254 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703174 43 H 6.815520 5.592634 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659946 7.155294 45 H 8.033938 6.786129 7.429895 9.305716 11.177203 46 H 5.498510 4.863237 4.476303 6.057095 9.519905 47 H 9.759721 8.564828 8.809391 10.753046 13.285382 48 H 7.824557 7.156780 6.530026 8.121786 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610401 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653429 9.142864 2.248910 10.002690 0.000000 46 H 8.511175 8.086794 4.799164 7.546896 4.298550 47 H 13.206599 11.058704 4.699855 11.195301 2.451375 48 H 10.553492 10.223764 6.348142 9.081254 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799709828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3384 3169. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000437 -0.000003151 -0.000002093 2 9 0.000000285 -0.000002297 -0.000000818 3 9 -0.000000190 0.000001454 -0.000000261 4 8 -0.000000183 0.000001497 0.000000589 5 7 -0.000000071 -0.000001011 0.000003032 6 7 0.000000099 -0.000000250 -0.000001357 7 7 -0.000000121 0.000000307 0.000003760 8 7 -0.000000013 -0.000001121 0.000005226 9 7 -0.000000271 0.000002388 0.000000011 10 6 -0.000000048 0.000000079 0.000000084 11 6 0.000000089 -0.000000374 -0.000001676 12 6 0.000000096 -0.000001303 0.000001291 13 6 -0.000000103 0.000000418 0.000000004 14 6 -0.000000035 0.000001099 -0.000002862 15 6 0.000000171 -0.000001072 -0.000001654 16 6 0.000000143 -0.000000742 -0.000000450 17 6 -0.000000195 0.000002007 0.000000381 18 6 0.000000195 -0.000001209 -0.000001438 19 6 0.000000108 -0.000000453 -0.000000496 20 6 -0.000000284 0.000002386 0.000000214 21 6 0.000000180 -0.000001930 0.000003788 22 6 0.000000395 -0.000002827 -0.000001860 23 6 -0.000000125 0.000001124 -0.000000144 24 6 0.000000072 -0.000000460 -0.000001177 25 6 -0.000000290 0.000000368 0.000005133 26 6 0.000000181 -0.000001381 -0.000001247 27 6 -0.000000094 0.000001201 -0.000000720 28 6 0.000000130 -0.000000646 -0.000000963 29 6 -0.000000223 0.000001937 -0.000000418 30 6 -0.000000108 0.000001022 -0.000000562 31 6 -0.000000217 0.000001771 -0.000000224 32 1 0.000000233 -0.000001346 -0.000002142 33 1 0.000000131 -0.000001507 0.000001433 34 1 0.000000269 -0.000002500 0.000000868 35 1 -0.000000158 0.000002078 -0.000002444 36 1 -0.000000085 0.000001588 -0.000002921 37 1 0.000000055 0.000000725 -0.000004106 38 1 -0.000000242 0.000001539 0.000001805 39 1 -0.000000370 0.000002965 0.000000630 40 1 0.000000189 -0.000001421 -0.000000860 41 1 -0.000000443 0.000003604 0.000000507 42 1 0.000000238 -0.000003011 0.000003416 43 1 0.000000510 -0.000003832 -0.000002002 44 1 -0.000000336 0.000001182 0.000006083 45 1 0.000000367 -0.000002679 -0.000001562 46 1 -0.000000197 0.000001918 -0.000000646 47 1 0.000000198 -0.000001376 -0.000001038 48 1 -0.000000368 0.000003242 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 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-13 DEPred=-1.55D-12 R= 2.93D-01 Trust test= 2.93D-01 RLast= 3.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.96000007D-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: 0.88234 0.11766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000139 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 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0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 -0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 -0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 0.00000 2.11095 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3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-1.417044D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712730 2.562056 2 9 0 -3.569344 -1.145705 1.730543 3 9 0 -7.009921 -1.112718 -1.440162 4 8 0 -0.873816 0.292681 -1.257337 5 7 0 -2.132549 2.040587 0.733016 6 7 0 1.550751 -1.017047 0.228924 7 7 0 -1.825362 2.744008 -0.379315 8 7 0 -3.487076 3.761025 0.754710 9 7 0 8.663318 0.924569 -1.671485 10 6 0 -1.561680 -0.208908 -0.138298 11 6 0 -0.886405 -1.561309 0.255638 12 6 0 -1.439515 0.801500 1.027107 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512145 -0.941746 15 6 0 0.478816 -1.382257 0.865501 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652606 -0.967580 1.054378 19 6 0 -5.304029 -1.136673 0.169142 20 6 0 -4.850821 -0.454927 -2.114216 21 6 0 -3.124117 2.658678 1.393064 22 6 0 2.404560 -1.314510 2.360302 23 6 0 -5.722123 -0.899994 -1.132114 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667969 3.763304 -0.322877 26 6 0 5.112982 -0.515828 1.274674 27 6 0 4.036573 -0.219729 -0.866589 28 6 0 6.325375 -0.133910 0.724831 29 6 0 5.244005 0.163788 -1.428387 30 6 0 6.398409 0.209069 -0.633940 31 6 0 7.646694 0.603408 -1.205777 32 1 0 -1.526328 -2.011770 1.020297 33 1 0 -0.381737 1.026956 1.184761 34 1 0 -1.860915 0.400215 1.948563 35 1 0 -0.152378 -2.098513 -1.711913 36 1 0 -1.796674 -2.676632 -1.370940 37 1 0 -0.403210 -3.478146 -0.625109 38 1 0 -1.073601 1.247763 -1.313418 39 1 0 -2.815782 0.099170 -2.521706 40 1 0 -5.988855 -1.485953 0.932599 41 1 0 -5.210556 -0.283235 -3.122437 42 1 0 -3.537361 2.281094 2.318014 43 1 0 3.087669 -1.359739 3.196367 44 1 0 -2.682475 4.530204 -1.085302 45 1 0 5.078456 -0.778253 2.326749 46 1 0 3.139404 -0.256275 -1.473929 47 1 0 7.217705 -0.099714 1.340628 48 1 0 5.299195 0.428969 -2.478894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074704 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813516 7 N 5.929273 4.756348 6.548235 2.772250 1.351461 8 N 7.155216 5.003501 6.401661 4.786113 2.189777 9 N 9.352502 12.864597 15.806786 9.567012 11.116559 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671453 2.970286 6.386006 2.407820 1.449870 13 C 5.017454 2.372145 4.139073 2.420148 2.919261 14 C 3.916590 4.080395 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980392 4.400901 5.661276 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958103 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139856 5.872827 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201619 6.621349 25 C 7.071425 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717072 12.437499 6.550306 7.702362 27 C 4.977345 8.090271 11.097362 4.952490 6.762088 28 C 6.077177 9.997032 13.545308 7.479259 8.732983 29 C 6.294781 9.453504 12.320240 6.121568 7.912496 30 C 6.766916 10.333552 13.497423 7.299374 8.831777 31 C 8.191442 11.725224 14.758604 8.526329 10.072636 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415777 2.314331 6.347022 3.356147 2.059651 35 H 4.385579 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822162 4.584079 7.064573 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865803 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113943 6.185412 6.699328 44 H 8.004508 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676112 12.666109 7.030085 7.904710 46 H 4.910273 7.487792 10.185452 4.056377 6.159519 47 H 6.775012 10.844656 14.532182 8.507414 9.611313 48 H 7.118726 9.942331 12.448698 6.294190 8.254968 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963198 2.254247 0.000000 9 N 7.613806 10.723455 12.710783 0.000000 10 C 3.236536 2.974447 4.501665 10.401251 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589693 2.429041 3.609086 10.457762 1.547261 13 C 4.676621 3.424647 4.417046 11.843388 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703921 12.941577 2.577641 17 C 5.505027 3.702888 4.731616 12.238663 2.548809 18 C 1.377645 5.990288 7.755334 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238097 3.867873 20 C 6.840059 4.732490 5.278710 13.591577 3.844895 21 C 6.059750 2.198949 1.324540 12.302123 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400056 5.387969 5.502784 14.510716 4.332961 24 C 2.454967 6.712598 8.607648 5.395741 5.558475 25 C 6.399518 1.323683 1.353564 11.759049 4.127519 26 C 3.746239 7.842374 9.618880 4.833165 6.829481 27 C 2.831108 6.586611 8.664889 4.833638 5.645437 28 C 4.880870 8.714130 10.557254 3.511223 7.934498 29 C 4.216773 7.598292 9.692152 3.511351 6.936900 30 C 5.074217 8.609365 10.595639 2.591960 7.986450 31 C 6.468753 9.746027 11.737755 1.163423 9.305564 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970872 2.734713 4.159713 9.485866 2.161044 34 H 4.074954 3.303581 3.919787 11.141776 2.194438 35 H 2.799476 5.293837 7.179041 9.319719 2.834256 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387342 7.988725 10.133150 3.502421 38 H 3.794128 1.917405 4.051975 9.748860 1.934172 39 H 5.280011 3.544847 4.959307 11.540100 2.710778 40 H 7.586876 6.078517 5.815610 15.075744 4.730490 41 H 7.581910 5.305512 5.861629 14.001730 4.714329 42 H 6.413338 3.228129 2.153288 12.907859 4.017075 43 H 3.359356 7.332402 8.683961 7.746091 5.836167 44 H 7.100661 2.103225 2.150503 11.919365 4.961067 45 H 4.111276 8.209251 9.820626 5.633535 7.105773 46 H 2.449959 5.903286 8.063236 5.652172 4.887366 47 H 5.847371 9.634418 11.394777 3.494535 8.903749 48 H 4.845004 7.779907 9.937674 3.494976 7.277148 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585571 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337504 6.627283 4.732190 27 C 5.224456 5.883581 7.089629 5.357435 4.124226 28 C 7.366640 7.826869 9.445989 7.699118 5.980001 29 C 6.587399 7.148815 8.359953 6.632381 5.509919 30 C 7.549444 8.033872 9.461541 7.706461 6.310485 31 C 8.923873 9.358643 10.762271 9.011566 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831444 8.593226 6.950184 4.863821 46 H 4.571833 5.323586 6.260965 4.575027 3.717459 47 H 8.306026 8.709646 10.421901 8.682950 6.876285 48 H 7.049859 7.605329 8.620279 6.948004 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178480 25 C 4.912885 4.341654 7.251662 5.585756 5.076141 26 C 9.126867 9.157733 2.511187 10.493892 10.524526 27 C 8.144111 7.609797 2.482893 9.442476 8.977619 28 C 10.326905 10.156531 3.780587 11.685776 11.535623 29 C 9.465710 8.779344 3.762906 10.747293 10.136995 30 C 10.484847 9.992761 4.273870 11.806905 11.365618 31 C 11.831717 11.212116 5.702387 13.139235 12.575103 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103967 4.406801 5.371745 43 H 7.581781 8.340967 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954052 6.368647 5.532803 45 H 9.238813 9.539191 2.745819 10.610359 10.881968 46 H 7.395872 6.665371 2.671191 8.646754 8.018299 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814870 8.872288 4.630204 11.040457 10.194953 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826003 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632856 7.949306 0.000000 26 C 8.828437 3.025232 11.105841 1.403814 9.022546 27 C 8.041563 3.778205 9.785980 1.403238 7.817356 28 C 9.876132 4.409237 12.213818 2.425990 9.857292 29 C 9.176629 4.960038 11.021587 2.426899 8.762306 30 C 10.039315 5.218966 12.181359 2.803782 9.743129 31 C 11.268916 6.623843 13.453286 4.232318 10.823896 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666665 3.871360 34 H 2.646680 4.615635 5.107841 6.067939 4.137770 35 H 6.411161 4.871913 5.726664 4.901803 6.528286 36 H 6.153646 5.781688 4.315395 6.398608 6.582581 37 H 7.009776 4.634391 5.932517 5.354974 7.593357 38 H 3.677002 5.670897 5.123913 5.636888 3.138651 39 H 4.687385 7.285909 3.372849 7.435451 4.275813 40 H 5.059320 8.515700 2.162760 9.990761 6.337129 41 H 5.779086 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945256 5.176475 8.215608 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480024 6.223239 8.510754 1.081498 45 H 8.942397 2.727345 11.341563 2.165877 9.362337 46 H 7.479860 4.044896 8.891450 2.147419 7.155943 47 H 10.703493 5.067724 13.198259 3.408812 10.743217 48 H 9.534980 5.902241 11.182549 3.410022 8.901792 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707908 5.028292 6.822353 6.262793 7.067319 34 H 7.066010 6.564280 8.294465 7.870170 8.655766 35 H 6.256885 4.668159 7.194350 5.858271 7.028497 36 H 7.707899 6.349607 8.765009 7.592263 8.719509 37 H 6.543155 5.512464 7.634141 6.767568 7.736773 38 H 6.934140 5.335454 7.797970 6.410957 7.574399 39 H 8.812266 7.056619 9.703354 8.133861 9.406224 40 H 11.149392 10.263995 12.389974 11.596251 12.600454 41 H 11.223374 9.518522 12.161475 10.600353 11.882889 42 H 9.150943 8.588380 10.278328 9.779105 10.570092 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581288 8.231361 10.303975 9.056069 10.066698 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387477 3.251306 0.000000 34 H 10.019270 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267538 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044181 2.473664 4.855104 4.877538 1.774104 38 H 8.744731 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436858 41 H 13.029528 5.807204 6.601972 6.115737 5.556075 42 H 11.845455 4.914977 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398419 5.927470 44 H 11.051062 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863158 7.048877 6.739102 46 H 4.596370 5.574225 4.594971 6.094885 3.779723 47 H 2.676302 8.956377 7.684088 9.112675 8.223827 48 H 2.676193 8.049180 6.786232 8.418454 6.057728 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357645 4.703173 43 H 6.815520 5.592635 6.667338 8.347185 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155293 45 H 8.033938 6.786129 7.429897 9.305717 11.177202 46 H 5.498509 4.863236 4.476306 6.057097 9.519905 47 H 9.759720 8.564827 8.809393 10.753048 13.285382 48 H 7.824556 7.156779 6.530030 8.121789 11.946768 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653430 9.142864 2.248910 10.002693 0.000000 46 H 8.511177 8.086796 4.799164 7.546900 4.298550 47 H 13.206600 11.058705 4.699854 11.195305 2.451375 48 H 10.553494 10.223767 6.348142 9.081260 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799531461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. 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 3.33D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3206 2887. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000438 -0.000003172 -0.000002098 2 9 0.000000309 -0.000002317 -0.000000706 3 9 -0.000000103 0.000001479 -0.000000233 4 8 -0.000000202 0.000001466 0.000000610 5 7 0.000000126 -0.000000968 0.000002735 6 7 -0.000000001 -0.000000221 -0.000001341 7 7 -0.000000208 0.000000428 0.000003719 8 7 -0.000000082 -0.000001019 0.000005265 9 7 -0.000000297 0.000002435 0.000000012 10 6 0.000000047 0.000000088 0.000000074 11 6 0.000000113 -0.000000370 -0.000001663 12 6 0.000000121 -0.000001403 0.000001333 13 6 0.000000042 0.000000464 -0.000000041 14 6 -0.000000029 0.000001099 -0.000002858 15 6 0.000000219 -0.000001062 -0.000001697 16 6 0.000000051 -0.000000775 -0.000000403 17 6 -0.000000324 0.000002003 0.000000225 18 6 0.000000180 -0.000001216 -0.000001472 19 6 -0.000000015 -0.000000444 -0.000000575 20 6 -0.000000282 0.000002360 0.000000306 21 6 -0.000000052 -0.000001824 0.000003946 22 6 0.000000388 -0.000002854 -0.000001822 23 6 -0.000000123 0.000001142 -0.000000216 24 6 0.000000133 -0.000000479 -0.000001098 25 6 -0.000000057 0.000000068 0.000005144 26 6 0.000000256 -0.000001383 -0.000001263 27 6 -0.000000134 0.000001207 -0.000000766 28 6 0.000000077 -0.000000651 -0.000000983 29 6 -0.000000164 0.000001970 -0.000000431 30 6 -0.000000063 0.000001024 -0.000000513 31 6 -0.000000233 0.000001734 -0.000000217 32 1 0.000000217 -0.000001344 -0.000002135 33 1 0.000000120 -0.000001502 0.000001435 34 1 0.000000244 -0.000002508 0.000000898 35 1 -0.000000161 0.000002073 -0.000002445 36 1 -0.000000092 0.000001589 -0.000002922 37 1 0.000000049 0.000000732 -0.000004107 38 1 -0.000000243 0.000001558 0.000001814 39 1 -0.000000361 0.000002954 0.000000655 40 1 0.000000201 -0.000001414 -0.000000849 41 1 -0.000000425 0.000003599 0.000000533 42 1 0.000000210 -0.000003037 0.000003473 43 1 0.000000523 -0.000003835 -0.000001994 44 1 -0.000000347 0.000001220 0.000006069 45 1 0.000000360 -0.000002684 -0.000001579 46 1 -0.000000221 0.000001914 -0.000000654 47 1 0.000000179 -0.000001376 -0.000001049 48 1 -0.000000383 0.000003251 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 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 0.000000043 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 Trust test= 0.00D+00 RLast= 3.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.39527350D-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= 5.24893236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007789 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 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2.25481 0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 -0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 -0.00000 0.00000 -0.00000 -0.00000 2.08624 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.00009 D104 -3.14034 -0.00000 0.00000 0.00001 0.00001 -3.14033 D105 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14144 D106 0.00076 -0.00000 0.00000 -0.00001 -0.00001 0.00075 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00001 -0.00001 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.828150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751868 -1.712803 2.562060 2 9 0 -3.569346 -1.145669 1.730563 3 9 0 -7.009934 -1.112687 -1.440130 4 8 0 -0.873808 0.292625 -1.257354 5 7 0 -2.132501 2.040588 0.732971 6 7 0 1.550737 -1.017064 0.228938 7 7 0 -1.825300 2.743983 -0.379373 8 7 0 -3.486992 3.761054 0.754636 9 7 0 8.663257 0.924720 -1.671462 10 6 0 -1.561675 -0.208935 -0.138303 11 6 0 -0.886417 -1.561337 0.255654 12 6 0 -1.439489 0.801492 1.027083 13 6 0 -3.038333 -0.457169 -0.476487 14 6 0 -0.805072 -2.512193 -0.941715 15 6 0 0.478807 -1.382293 0.865513 16 6 0 -3.969027 -0.908883 0.460833 17 6 0 -3.519364 -0.240537 -1.770137 18 6 0 2.652597 -0.967614 1.054386 19 6 0 -5.304036 -1.136639 0.169168 20 6 0 -4.850826 -0.454942 -2.114204 21 6 0 -3.124055 2.658711 1.393010 22 6 0 2.404560 -1.314575 2.360304 23 6 0 -5.722132 -0.899977 -1.132090 24 6 0 3.949566 -0.565407 0.490632 25 6 0 -2.667886 3.763297 -0.322952 26 6 0 5.112987 -0.515925 1.274657 27 6 0 4.036522 -0.219609 -0.866549 28 6 0 6.325370 -0.133968 0.724817 29 6 0 5.243944 0.163947 -1.428343 30 6 0 6.398370 0.209140 -0.633924 31 6 0 7.646643 0.603523 -1.205757 32 1 0 -1.526345 -2.011778 1.020321 33 1 0 -0.381708 1.026930 1.184733 34 1 0 -1.860897 0.400231 1.948546 35 1 0 -0.152396 -2.098582 -1.711888 36 1 0 -1.796700 -2.676674 -1.370907 37 1 0 -0.403247 -3.478195 -0.625063 38 1 0 -1.073577 1.247709 -1.313450 39 1 0 -2.815781 0.099117 -2.521711 40 1 0 -5.988865 -1.485894 0.932634 41 1 0 -5.210562 -0.283263 -3.122427 42 1 0 -3.537305 2.281152 2.317967 43 1 0 3.087673 -1.359814 3.196365 44 1 0 -2.682378 4.530184 -1.085391 45 1 0 5.078488 -0.778456 2.326706 46 1 0 3.139336 -0.256087 -1.473867 47 1 0 7.217717 -0.099843 1.340591 48 1 0 5.299108 0.429228 -2.478827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436881 0.000000 3 F 8.753469 4.678892 0.000000 4 O 4.610042 4.273437 6.297646 0.000000 5 N 5.074750 3.634824 6.201198 2.932759 0.000000 6 N 2.562362 5.337290 8.722386 3.130937 4.813473 7 N 5.929314 4.756355 6.548246 2.772246 1.351461 8 N 7.155266 5.003514 6.401677 4.786109 2.189777 9 N 9.352503 12.864558 15.806754 9.566956 11.116422 10 C 3.860837 2.898427 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369806 2.393017 3.841148 12 C 3.671496 2.970288 6.386006 2.407820 1.449871 13 C 5.017470 2.372146 4.139073 2.420147 2.919265 14 C 3.916570 4.080400 6.380231 2.823359 5.029359 15 C 1.749877 4.146304 7.840275 3.023488 4.307273 16 C 5.229559 1.352045 3.591979 3.738472 3.485150 17 C 6.259307 3.616167 3.612980 2.747030 3.659572 18 C 2.537943 6.261109 9.980388 4.400895 5.661249 19 C 6.536962 2.333921 2.345315 4.868745 4.524520 20 C 7.405392 4.111147 2.355579 4.136390 4.660833 21 C 5.958153 3.845196 6.111479 4.205521 1.341979 22 C 1.711924 6.009381 10.154642 5.139868 5.872841 23 C 7.498006 3.590214 1.341107 4.994420 5.001083 24 C 3.979020 7.642523 11.141723 5.201597 6.621289 25 C 7.071470 5.396990 6.623948 4.017137 2.090296 26 C 4.702051 8.717072 12.437500 6.550309 7.702355 27 C 4.977343 8.090229 11.097332 4.952419 6.761937 28 C 6.077179 9.997022 13.545302 7.479247 8.732945 29 C 6.294780 9.453457 12.320205 6.121493 7.912331 30 C 6.766917 10.333521 13.497400 7.299329 8.831668 31 C 8.191443 11.725189 14.758575 8.526277 10.072510 32 H 2.767056 2.329902 6.077165 3.305130 4.107513 33 H 3.269276 3.896043 7.443201 2.597144 2.072888 34 H 3.415824 2.314329 6.347017 3.356147 2.059651 35 H 4.385561 4.943082 6.933374 2.538682 5.199122 36 H 4.784608 3.886563 5.443221 3.111488 5.176063 37 H 3.822126 4.584084 7.064579 3.852311 5.940668 38 H 5.207347 4.606858 6.389668 0.977365 2.436763 39 H 6.469613 4.494351 4.497689 2.325360 3.850862 40 H 6.938587 2.570314 2.609957 5.841488 5.229482 41 H 8.361073 5.195079 2.599193 4.755794 5.453333 42 H 5.865856 3.476948 6.140080 4.881740 2.131563 43 H 2.446003 6.819848 11.113947 6.185427 6.699347 44 H 8.004550 6.397782 7.120082 4.610575 3.131596 45 H 4.432611 8.676132 12.666124 7.030116 7.904768 46 H 4.910268 7.487733 10.185410 4.056265 6.159311 47 H 6.775016 10.844656 14.532182 8.507416 9.611307 48 H 7.118723 9.942270 12.448650 6.294088 8.254752 6 7 8 9 10 6 N 0.000000 7 N 5.090496 0.000000 8 N 6.963152 2.254247 0.000000 9 N 7.613803 10.723295 12.710598 0.000000 10 C 3.236517 2.974447 4.501667 10.401201 0.000000 11 C 2.497332 4.452027 5.944731 10.054379 1.562104 12 C 3.589657 2.429041 3.609086 10.457668 1.547261 13 C 4.676609 3.424653 4.417054 11.843344 1.535092 14 C 3.025835 5.383724 7.030216 10.099216 2.554000 15 C 1.299097 4.887208 6.495681 8.873769 2.558902 16 C 5.525692 4.317979 4.703934 12.941537 2.577642 17 C 5.505018 3.702896 4.731624 12.238620 2.548809 18 C 1.377645 5.990257 7.755301 6.865801 4.445018 19 C 6.856077 5.240394 5.256598 14.238062 3.867873 20 C 6.840052 4.732500 5.278722 13.591539 3.844895 21 C 6.059708 2.198949 1.324540 12.301969 3.606847 22 C 2.315221 6.470661 7.940439 7.774373 4.816275 23 C 7.400049 5.387979 5.502800 14.510681 4.332962 24 C 2.454966 6.712529 8.607575 5.395741 5.558453 25 C 6.399470 1.323683 1.353564 11.758861 4.127520 26 C 3.746238 7.842363 9.618868 4.833166 6.829481 27 C 2.831105 6.586439 8.664710 4.833637 5.645375 28 C 4.880868 8.714084 10.557202 3.511224 7.934486 29 C 4.216770 7.598101 9.691946 3.511351 6.936835 30 C 5.074215 8.609238 10.595498 2.591960 7.986409 31 C 6.468750 9.745881 11.737588 1.163423 9.305517 32 H 3.329291 4.966466 6.102485 10.940599 2.143339 33 H 2.970825 2.734713 4.159712 9.485762 2.161043 34 H 4.074926 3.303581 3.919789 11.141695 2.194438 35 H 2.799491 5.293830 7.179040 9.319749 2.834255 36 H 4.064375 5.510670 6.987086 11.066665 2.768445 37 H 3.256460 6.387338 7.988728 10.133218 3.502421 38 H 3.794099 1.917400 4.051969 9.748766 1.934172 39 H 5.280001 3.544852 4.959311 11.540054 2.710777 40 H 7.586869 6.078527 5.815627 15.075711 4.730491 41 H 7.581905 5.305522 5.861640 14.001692 4.714329 42 H 6.413302 3.228129 2.153288 12.907718 4.017077 43 H 3.359356 7.332418 8.683982 7.746095 5.836178 44 H 7.100611 2.103225 2.150503 11.919156 4.961068 45 H 4.111276 8.209308 9.820693 5.633536 7.105799 46 H 2.449955 5.903046 8.062994 5.652172 4.887275 47 H 5.847370 9.634407 11.394765 3.494536 8.903749 48 H 4.845001 7.779652 9.937399 3.494975 7.277062 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527046 2.530070 0.000000 14 C 1.531155 3.906298 3.070345 0.000000 15 C 1.505929 2.911165 3.876479 2.488191 0.000000 16 C 3.157575 3.105573 1.395996 3.814230 4.491225 17 C 3.575018 3.638152 1.397087 3.635119 4.922970 18 C 3.676289 4.458211 5.915303 4.280843 2.221034 19 C 4.438830 4.407618 2.451930 4.833931 5.829795 20 C 4.749408 4.804532 2.442796 4.687765 6.176057 21 C 4.910133 2.533954 3.634704 6.129182 5.439538 22 C 3.914202 4.586059 6.197388 4.758084 2.438752 23 C 5.074186 5.089013 2.797976 5.178123 6.532586 24 C 4.943058 5.585527 7.055336 5.333683 3.585248 25 C 5.644479 3.479058 4.239474 6.575312 6.147456 26 C 6.174472 6.688186 8.337504 6.627278 4.732190 27 C 5.224453 5.883468 7.089581 5.357483 4.124223 28 C 7.366639 7.826844 9.445979 7.699122 5.980001 29 C 6.587395 7.148697 8.359900 6.632430 5.509915 30 C 7.549441 8.033795 9.461507 7.706489 6.310483 31 C 8.923870 9.358556 10.762231 9.011598 7.720848 32 H 1.094130 2.814619 2.635024 2.149473 2.107333 33 H 2.795898 1.092967 3.466967 4.150472 2.578128 34 H 2.768256 1.089811 2.828829 4.236814 3.134416 35 H 2.167635 4.191539 3.542469 1.090976 2.748542 36 H 2.172163 4.239764 2.695894 1.092971 3.443099 37 H 2.164130 4.703095 4.011527 1.093110 2.718941 38 H 3.223021 2.410622 2.732652 3.787763 3.751625 39 H 3.767401 3.870588 2.131180 3.654898 4.951987 40 H 5.147714 5.092924 3.427759 5.606976 6.468849 41 H 5.634105 5.711053 3.427801 5.397405 7.034234 42 H 5.103437 2.873431 3.944153 6.408337 5.626687 43 H 4.947907 5.465549 7.199483 5.796995 3.498508 44 H 6.490802 4.462114 5.036979 7.289718 6.982585 45 H 6.362566 6.831492 8.593247 6.950158 4.863823 46 H 4.571828 5.323427 6.260894 4.575102 3.717453 47 H 8.306025 8.709645 10.421901 8.682943 6.876285 48 H 7.049855 7.605174 8.620208 6.948070 6.140156 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648432 6.826395 0.000000 19 C 1.385349 2.783694 8.007508 0.000000 20 C 2.759429 1.391812 8.161137 2.425675 0.000000 21 C 3.782943 4.308991 6.828953 4.544754 4.997711 22 C 6.662972 7.301163 1.373800 8.015934 8.567428 23 C 2.368726 2.386241 8.655711 1.387114 1.386282 24 C 7.926094 7.810348 1.470278 9.276788 9.178468 25 C 4.912897 4.341664 7.251628 5.585771 5.076155 26 C 9.126867 9.157735 2.511188 10.493892 10.524527 27 C 8.144069 7.609753 2.482892 9.442441 8.977583 28 C 10.326896 10.156522 3.780588 11.685768 11.535615 29 C 9.465663 8.779294 3.762905 10.747253 10.136953 30 C 10.484817 9.992730 4.273869 11.806879 11.365590 31 C 11.831681 11.212077 5.702387 13.139204 12.575069 32 H 2.737900 3.859544 4.307551 3.970048 4.827128 33 H 4.140080 4.492507 3.633483 5.471903 5.749082 34 H 2.893317 4.121857 4.800223 4.169336 5.116340 35 H 4.550030 3.846063 4.098700 5.568043 4.993862 36 H 3.346545 3.010269 5.347820 4.128553 3.849191 37 H 4.527175 4.637220 4.296713 5.489210 5.580194 38 H 4.022761 2.899193 4.939502 5.077407 4.219933 39 H 3.352852 1.084094 6.620388 3.867731 2.148128 40 H 2.152971 3.867081 8.657846 1.083443 3.411923 41 H 3.843509 2.165794 8.929914 3.401703 1.084157 42 H 3.716403 4.803315 7.103942 4.406809 5.371749 43 H 7.581786 8.340975 2.220627 8.923817 9.593785 44 H 5.799114 4.891748 7.954016 6.368664 5.532820 45 H 9.238832 9.539211 2.745820 10.610376 10.881986 46 H 7.395812 6.665307 2.671189 8.646703 8.018246 47 H 11.250412 11.179506 4.655670 12.619092 12.558322 48 H 9.814808 8.872219 4.630203 11.040402 10.194894 21 22 23 24 25 21 C 0.000000 22 C 6.876645 0.000000 23 C 5.078424 8.855046 0.000000 24 C 7.825939 2.538497 9.812589 0.000000 25 C 2.091106 7.662530 5.632872 7.949230 0.000000 26 C 8.828431 3.025235 11.105842 1.403814 9.022532 27 C 8.041405 3.778205 9.785946 1.403238 7.817169 28 C 9.876090 4.409240 12.213810 2.425990 9.857238 29 C 9.176452 4.960038 11.021548 2.426899 8.762092 30 C 10.039195 5.218968 12.181333 2.803782 9.742984 31 C 11.268776 6.623845 13.453255 4.232318 10.823725 32 H 4.950257 4.211136 4.844956 5.688423 6.038128 33 H 3.197898 3.824645 6.131947 4.666609 3.871360 34 H 2.646681 4.615651 5.107837 6.067903 4.137771 35 H 6.411160 4.871903 5.726672 4.901817 6.528281 36 H 6.153653 5.781682 4.315403 6.398621 6.582584 37 H 7.009780 4.634377 5.932522 5.355006 7.593356 38 H 3.676997 5.670910 5.123916 5.636849 3.138645 39 H 4.687387 7.285915 3.372849 7.435436 4.275819 40 H 5.059331 8.515702 2.162760 9.990749 6.337145 41 H 5.779091 9.440023 2.145572 9.850977 5.538674 42 H 1.081144 6.945273 5.176480 8.215551 3.150730 43 H 7.614867 1.080596 9.826476 2.948717 8.471028 44 H 3.136871 8.480033 6.223257 8.510674 1.081498 45 H 8.942461 2.727351 11.341579 2.165877 9.362399 46 H 7.479646 4.044893 8.891401 2.147419 7.155689 47 H 10.703486 5.067728 13.198260 3.408811 10.743202 48 H 9.534746 5.902240 11.182495 3.410022 8.901506 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141469 8.078547 7.521074 8.394648 33 H 5.707904 5.028158 6.822323 6.262656 7.067230 34 H 7.066012 6.564184 8.294446 7.870068 8.655701 35 H 6.256877 4.668208 7.194351 5.858320 7.028522 36 H 7.707894 6.349648 8.765012 7.592305 8.719532 37 H 6.543150 5.512553 7.634154 6.767660 7.736828 38 H 6.934139 5.335341 7.797947 6.410835 7.574323 39 H 8.812267 7.056572 9.703345 8.133807 9.406190 40 H 11.149392 10.263962 12.389966 11.596214 12.600430 41 H 11.223375 9.518488 12.161468 10.600312 11.882862 42 H 9.150940 8.588237 10.278292 9.778943 10.569983 43 H 2.916678 4.325235 4.253696 5.325343 5.300325 44 H 9.581271 8.231163 10.303915 9.055839 10.066540 45 H 1.084859 3.405125 2.129819 3.875035 3.388623 46 H 3.393700 1.084025 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794842 0.000000 33 H 8.387379 3.251304 0.000000 34 H 10.019195 2.606015 1.778809 0.000000 35 H 8.269374 3.059450 4.267531 4.749928 0.000000 36 H 9.998184 2.496628 4.717010 4.526614 1.776006 37 H 9.044244 2.473664 4.855098 4.877539 1.774105 38 H 8.744644 4.034321 2.601605 3.461028 3.493564 39 H 10.556915 4.320245 4.530262 4.581012 3.546733 40 H 13.959421 4.494255 6.149638 4.650770 6.436867 41 H 13.029495 5.807201 6.601975 6.115733 5.556082 42 H 11.845327 4.914987 3.579816 2.546504 6.846854 43 H 6.634575 5.142897 4.666885 5.398440 5.927459 44 H 11.050874 6.969053 4.766480 5.190002 7.122769 45 H 4.580784 6.844819 5.863212 7.048927 6.739074 46 H 4.596371 5.574227 4.594784 6.094751 3.779806 47 H 2.676302 8.956377 7.684086 9.112679 8.223816 48 H 2.676192 8.049183 6.786058 8.418321 6.057797 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822592 0.000000 39 H 3.172994 4.713253 2.411313 0.000000 40 H 4.929351 6.131460 6.056198 4.951083 0.000000 41 H 4.522244 6.289252 4.767696 2.498410 4.300650 42 H 6.420089 7.187059 4.508343 5.357645 4.703183 43 H 6.815512 5.592617 6.667354 8.347194 9.355421 44 H 7.266688 8.339092 3.662634 4.659953 7.155311 45 H 8.033915 6.786085 7.429939 9.305738 11.177218 46 H 5.498572 4.863367 4.476134 6.057026 9.519859 47 H 9.759713 8.564820 8.809392 10.753048 13.285382 48 H 7.824615 7.156902 6.529864 8.121713 11.946718 41 42 43 44 45 41 H 0.000000 42 H 6.242908 0.000000 43 H 10.485552 7.610424 0.000000 44 H 5.806075 4.167960 9.290801 0.000000 45 H 11.653447 9.142930 2.248917 10.002755 0.000000 46 H 8.511128 8.086602 4.799162 7.546632 4.298550 47 H 13.206601 11.058703 4.699861 11.195286 2.451375 48 H 10.553437 10.223553 6.348143 9.080948 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478753 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741602 0.0622699 0.0594898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1815059134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 -0.000000 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1573 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000466 -0.000003140 -0.000002101 2 9 0.000000282 -0.000002278 -0.000000860 3 9 -0.000000219 0.000001436 -0.000000270 4 8 -0.000000239 0.000001525 0.000000556 5 7 -0.000000168 -0.000001002 0.000003044 6 7 0.000000155 -0.000000312 -0.000001420 7 7 -0.000000135 0.000000335 0.000003798 8 7 -0.000000200 -0.000001215 0.000005324 9 7 -0.000000199 0.000002360 -0.000000006 10 6 -0.000000066 0.000000123 0.000000096 11 6 0.000000161 -0.000000481 -0.000001732 12 6 0.000000107 -0.000001348 0.000001311 13 6 -0.000000103 0.000000413 0.000000057 14 6 -0.000000051 0.000001113 -0.000002880 15 6 0.000000080 -0.000001013 -0.000001536 16 6 0.000000161 -0.000000749 -0.000000467 17 6 -0.000000186 0.000002027 0.000000392 18 6 0.000000203 -0.000001212 -0.000001443 19 6 0.000000145 -0.000000467 -0.000000466 20 6 -0.000000273 0.000002408 0.000000187 21 6 0.000000283 -0.000001888 0.000003822 22 6 0.000000366 -0.000002789 -0.000001837 23 6 -0.000000132 0.000001127 -0.000000115 24 6 0.000000045 -0.000000434 -0.000001193 25 6 -0.000000136 0.000000371 0.000005062 26 6 0.000000219 -0.000001365 -0.000001195 27 6 -0.000000090 0.000001207 -0.000000734 28 6 0.000000141 -0.000000621 -0.000000967 29 6 -0.000000175 0.000001938 -0.000000449 30 6 -0.000000086 0.000001036 -0.000000596 31 6 -0.000000374 0.000001749 -0.000000177 32 1 0.000000245 -0.000001347 -0.000002169 33 1 0.000000107 -0.000001483 0.000001437 34 1 0.000000288 -0.000002485 0.000000858 35 1 -0.000000168 0.000002064 -0.000002437 36 1 -0.000000076 0.000001579 -0.000002918 37 1 0.000000054 0.000000721 -0.000004110 38 1 -0.000000214 0.000001532 0.000001805 39 1 -0.000000382 0.000002972 0.000000622 40 1 0.000000187 -0.000001431 -0.000000860 41 1 -0.000000448 0.000003609 0.000000489 42 1 0.000000274 -0.000003004 0.000003357 43 1 0.000000511 -0.000003848 -0.000001997 44 1 -0.000000359 0.000001206 0.000006072 45 1 0.000000361 -0.000002673 -0.000001572 46 1 -0.000000171 0.000001906 -0.000000664 47 1 0.000000192 -0.000001381 -0.000001017 48 1 -0.000000383 0.000003207 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 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 0.000000057 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= 4.09D-11 DEPred=-1.83D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.57533595D-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: 0.23948 0.76052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005126 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55500 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 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0.00015 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14122 -0.00000 -0.00001 0.00000 -0.00000 -3.14122 D102 0.00154 -0.00000 -0.00001 0.00000 -0.00001 0.00153 D103 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14033 0.00000 -0.00001 -0.00000 -0.00001 -3.14034 D105 3.14144 0.00000 0.00001 -0.00000 0.00000 3.14145 D106 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00001 3.14020 D112 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D115 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.635007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712773 2.562054 2 9 0 -3.569345 -1.145692 1.730551 3 9 0 -7.009928 -1.112695 -1.440147 4 8 0 -0.873812 0.292654 -1.257344 5 7 0 -2.132524 2.040585 0.732999 6 7 0 1.550743 -1.017057 0.228928 7 7 0 -1.825328 2.743996 -0.379336 8 7 0 -3.487031 3.761039 0.754683 9 7 0 8.663288 0.924646 -1.671473 10 6 0 -1.561678 -0.208922 -0.138300 11 6 0 -0.886412 -1.561325 0.255643 12 6 0 -1.439502 0.801492 1.027098 13 6 0 -3.038334 -0.457162 -0.476490 14 6 0 -0.805062 -2.512169 -0.941736 15 6 0 0.478811 -1.382278 0.865504 16 6 0 -3.969026 -0.908894 0.460823 17 6 0 -3.519364 -0.240518 -1.770138 18 6 0 2.652601 -0.967599 1.054379 19 6 0 -5.304033 -1.136655 0.169153 20 6 0 -4.850824 -0.454927 -2.114210 21 6 0 -3.124084 2.658691 1.393044 22 6 0 2.404560 -1.314547 2.360300 23 6 0 -5.722128 -0.899980 -1.132103 24 6 0 3.949574 -0.565404 0.490625 25 6 0 -2.667923 3.763302 -0.322904 26 6 0 5.112978 -0.515848 1.274671 27 6 0 4.036553 -0.219698 -0.866578 28 6 0 6.325366 -0.133909 0.724830 29 6 0 5.243981 0.163839 -1.428373 30 6 0 6.398389 0.209105 -0.633933 31 6 0 7.646668 0.603466 -1.205767 32 1 0 -1.526337 -2.011778 1.020305 33 1 0 -0.381722 1.026938 1.184751 34 1 0 -1.860906 0.400217 1.948556 35 1 0 -0.152388 -2.098545 -1.711905 36 1 0 -1.796689 -2.676651 -1.370929 37 1 0 -0.403230 -3.478170 -0.625094 38 1 0 -1.073588 1.247738 -1.313430 39 1 0 -2.815782 0.099150 -2.521707 40 1 0 -5.988861 -1.485924 0.932614 41 1 0 -5.210560 -0.283239 -3.122431 42 1 0 -3.537332 2.281117 2.317996 43 1 0 3.087671 -1.359784 3.196362 44 1 0 -2.682421 4.530197 -1.085334 45 1 0 5.078459 -0.778300 2.326739 46 1 0 3.139381 -0.256232 -1.473913 47 1 0 7.217699 -0.099726 1.340622 48 1 0 5.299162 0.429047 -2.478874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436874 0.000000 3 F 8.753467 4.678892 0.000000 4 O 4.610030 4.273436 6.297646 0.000000 5 N 5.074726 3.634822 6.201195 2.932760 0.000000 6 N 2.562362 5.337296 8.722389 3.130945 4.813493 7 N 5.929292 4.756353 6.548242 2.772248 1.351461 8 N 7.155240 5.003509 6.401669 4.786111 2.189777 9 N 9.352503 12.864578 15.806770 9.566984 11.116490 10 C 3.860825 2.898426 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369806 2.393017 3.841148 12 C 3.671473 2.970287 6.386005 2.407820 1.449870 13 C 5.017462 2.372146 4.139073 2.420147 2.919263 14 C 3.916581 4.080397 6.380228 2.823361 5.029360 15 C 1.749877 4.146306 7.840276 3.023487 4.307275 16 C 5.229553 1.352045 3.591979 3.738471 3.485147 17 C 6.259300 3.616167 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980390 4.400896 5.661260 19 C 6.536958 2.333921 2.345315 4.868745 4.524517 20 C 7.405388 4.111147 2.355579 4.136390 4.660830 21 C 5.958127 3.845192 6.111474 4.205522 1.341979 22 C 1.711924 6.009380 10.154641 5.139861 5.872832 23 C 7.498003 3.590214 1.341107 4.994420 5.001079 24 C 3.979020 7.642532 11.141728 5.201606 6.621316 25 C 7.071446 5.396986 6.623940 4.017139 2.090296 26 C 4.702050 8.717068 12.437497 6.550300 7.702340 27 C 4.977344 8.090256 11.097350 4.952463 6.762029 28 C 6.077178 9.997024 13.545302 7.479247 8.732948 29 C 6.294781 9.453485 12.320226 6.121538 7.912428 30 C 6.766917 10.333537 13.497412 7.299351 8.831721 31 C 8.191442 11.725207 14.758590 8.526303 10.072572 32 H 2.767057 2.329901 6.077167 3.305130 4.107512 33 H 3.269251 3.896044 7.443201 2.597143 2.072888 34 H 3.415800 2.314330 6.347018 3.356147 2.059651 35 H 4.385570 4.943079 6.933369 2.538684 5.199124 36 H 4.784616 3.886557 5.443218 3.111492 5.176062 37 H 3.822144 4.584082 7.064577 3.852312 5.940668 38 H 5.207331 4.606857 6.389667 0.977365 2.436765 39 H 6.469607 4.494351 4.497689 2.325361 3.850860 40 H 6.938584 2.570314 2.609957 5.841488 5.229479 41 H 8.361069 5.195079 2.599193 4.755795 5.453330 42 H 5.865829 3.476944 6.140076 4.881740 2.131563 43 H 2.446003 6.819847 11.113946 6.185419 6.699336 44 H 8.004527 6.397778 7.120073 4.610577 3.131596 45 H 4.432608 8.676113 12.666111 7.030087 7.904707 46 H 4.910271 7.487772 10.185438 4.056340 6.159449 47 H 6.775013 10.844649 14.532177 8.507405 9.611285 48 H 7.118725 9.942308 12.448680 6.294152 8.254886 6 7 8 9 10 6 N 0.000000 7 N 5.090517 0.000000 8 N 6.963174 2.254247 0.000000 9 N 7.613805 10.723372 12.710688 0.000000 10 C 3.236527 2.974447 4.501666 10.401226 0.000000 11 C 2.497332 4.452028 5.944730 10.054381 1.562104 12 C 3.589675 2.429041 3.609086 10.457715 1.547261 13 C 4.676615 3.424651 4.417051 11.843366 1.535092 14 C 3.025827 5.383726 7.030215 10.099200 2.554001 15 C 1.299097 4.887210 6.495683 8.873771 2.558902 16 C 5.525697 4.317976 4.703929 12.941557 2.577642 17 C 5.505022 3.702893 4.731620 12.238642 2.548809 18 C 1.377645 5.990269 7.755315 6.865801 4.445021 19 C 6.856081 5.240390 5.256591 14.238080 3.867873 20 C 6.840055 4.732496 5.278716 13.591558 3.844895 21 C 6.059728 2.198949 1.324540 12.302045 3.606846 22 C 2.315221 6.470652 7.940430 7.774371 4.816269 23 C 7.400052 5.387975 5.502792 14.510698 4.332961 24 C 2.454967 6.712559 8.607608 5.395741 5.558463 25 C 6.399492 1.323683 1.353564 11.758952 4.127520 26 C 3.746238 7.842347 9.618851 4.833166 6.829474 27 C 2.831107 6.586542 8.664818 4.833637 5.645413 28 C 4.880869 8.714088 10.557208 3.511223 7.934486 29 C 4.216772 7.598211 9.692066 3.511351 6.936874 30 C 5.074216 8.609299 10.595566 2.591960 7.986430 31 C 6.468752 9.745951 11.737669 1.163423 9.305541 32 H 3.329290 4.966465 6.102482 10.940599 2.143339 33 H 2.970848 2.734713 4.159712 9.485815 2.161044 34 H 4.074941 3.303581 3.919788 11.141737 2.194438 35 H 2.799484 5.293834 7.179041 9.319735 2.834255 36 H 4.064369 5.510671 6.987084 11.066651 2.768445 37 H 3.256447 6.387340 7.988727 10.133185 3.502421 38 H 3.794112 1.917402 4.051972 9.748812 1.934172 39 H 5.280005 3.544850 4.959308 11.540077 2.710777 40 H 7.586873 6.078523 5.815620 15.075728 4.730491 41 H 7.581907 5.305517 5.861634 14.001711 4.714329 42 H 6.413320 3.228129 2.153288 12.907789 4.017076 43 H 3.359356 7.332407 8.683970 7.746092 5.836172 44 H 7.100634 2.103225 2.150503 11.919256 4.961068 45 H 4.111276 8.209245 9.820620 5.633536 7.105774 46 H 2.449957 5.903203 8.063153 5.652172 4.887336 47 H 5.847371 9.634384 11.394739 3.494536 8.903740 48 H 4.845003 7.779808 9.937568 3.494975 7.277116 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814228 4.491226 17 C 3.575019 3.638151 1.397087 3.635118 4.922970 18 C 3.676289 4.458220 5.915305 4.280841 2.221035 19 C 4.438829 4.407617 2.451930 4.833928 5.829796 20 C 4.749409 4.804532 2.442796 4.687764 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586051 6.197385 4.758089 2.438752 23 C 5.074187 5.089012 2.797976 5.178121 6.532587 24 C 4.943059 5.585548 7.055344 5.333676 3.585249 25 C 5.644480 3.479058 4.239470 6.575313 6.147458 26 C 6.174473 6.688174 8.337499 6.627288 4.732190 27 C 5.224455 5.883538 7.089611 5.357453 4.124225 28 C 7.366640 7.826845 9.445979 7.699127 5.980001 29 C 6.587398 7.148768 8.359931 6.632401 5.509917 30 C 7.549443 8.033834 9.461524 7.706476 6.310485 31 C 8.923872 9.358600 10.762251 9.011583 7.720850 32 H 1.094130 2.814618 2.635025 2.149473 2.107333 33 H 2.795900 1.092967 3.466967 4.150474 2.578131 34 H 2.768256 1.089811 2.828830 4.236813 3.134417 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732651 3.787765 3.751624 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147714 5.092923 3.427759 5.606972 6.468850 41 H 5.634105 5.711052 3.427801 5.397404 7.034234 42 H 5.103435 2.873430 3.944151 6.408334 5.626687 43 H 4.947907 5.465539 7.199479 5.797000 3.498508 44 H 6.490802 4.462114 5.036975 7.289720 6.982587 45 H 6.362567 6.831444 8.593227 6.950183 4.863822 46 H 4.571831 5.323533 6.260941 4.575051 3.717456 47 H 8.306026 8.709628 10.421893 8.682956 6.876285 48 H 7.049857 7.605271 8.620252 6.948028 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648435 6.826397 0.000000 19 C 1.385349 2.783694 8.007511 0.000000 20 C 2.759429 1.391812 8.161138 2.425675 0.000000 21 C 3.782939 4.308988 6.828965 4.544748 4.997707 22 C 6.662970 7.301160 1.373800 8.015933 8.567426 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926102 7.810354 1.470278 9.276794 9.178473 25 C 4.912892 4.341660 7.251642 5.585765 5.076149 26 C 9.126863 9.157729 2.511188 10.493888 10.524522 27 C 8.144095 7.609780 2.482893 9.442463 8.977605 28 C 10.326897 10.156522 3.780588 11.685769 11.535615 29 C 9.465691 8.779323 3.762906 10.747277 10.136978 30 C 10.484832 9.992745 4.273870 11.806893 11.365604 31 C 11.831699 11.212096 5.702387 13.139220 12.575086 32 H 2.737901 3.859546 4.307550 3.970049 4.827130 33 H 4.140080 4.492506 3.633495 5.471903 5.749081 34 H 2.893318 4.121858 4.800231 4.169337 5.116341 35 H 4.550027 3.846061 4.098699 5.568039 4.993859 36 H 3.346540 3.010270 5.347818 4.128548 3.849191 37 H 4.527173 4.637220 4.296708 5.489207 5.580194 38 H 4.022760 2.899191 4.939506 5.077406 4.219932 39 H 3.352852 1.084094 6.620389 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083443 3.411923 41 H 3.843509 2.165794 8.929915 3.401703 1.084157 42 H 3.716399 4.803313 7.103953 4.406804 5.371746 43 H 7.581784 8.340971 2.220628 8.923816 9.593782 44 H 5.799109 4.891744 7.954030 6.368658 5.532813 45 H 9.238814 9.539192 2.745819 10.610360 10.881970 46 H 7.395852 6.665350 2.671191 8.646737 8.018281 47 H 11.250405 11.179498 4.655670 12.619087 12.558315 48 H 9.814847 8.872262 4.630204 11.040436 10.194931 21 22 23 24 25 21 C 0.000000 22 C 6.876636 0.000000 23 C 5.078419 8.855044 0.000000 24 C 7.825969 2.538497 9.812594 0.000000 25 C 2.091106 7.662521 5.632865 7.949264 0.000000 26 C 8.828414 3.025233 11.105838 1.403814 9.022516 27 C 8.041501 3.778205 9.785967 1.403238 7.817281 28 C 9.876094 4.409238 12.213811 2.425990 9.857244 29 C 9.176557 4.960038 11.021571 2.426899 8.762216 30 C 10.039254 5.218967 12.181346 2.803782 9.743053 31 C 11.268845 6.623844 13.453271 4.232318 10.823807 32 H 4.950254 4.211136 4.844958 5.688423 6.038127 33 H 3.197898 3.824636 6.131946 4.666636 3.871360 34 H 2.646680 4.615642 5.107838 6.067921 4.137771 35 H 6.411161 4.871909 5.726668 4.901811 6.528284 36 H 6.153650 5.781686 4.315399 6.398615 6.582583 37 H 7.009779 4.634385 5.932520 5.354992 7.593357 38 H 3.676999 5.670901 5.123915 5.636866 3.138647 39 H 4.687385 7.285911 3.372849 7.435443 4.275816 40 H 5.059326 8.515701 2.162760 9.990755 6.337138 41 H 5.779087 9.440021 2.145572 9.850981 5.538668 42 H 1.081144 6.945263 5.176476 8.215578 3.150730 43 H 7.614854 1.080596 9.826474 2.948716 8.471016 44 H 3.136871 8.480024 6.223250 8.510708 1.081498 45 H 8.942394 2.727347 11.341564 2.165877 9.362329 46 H 7.479787 4.044895 8.891434 2.147419 7.155855 47 H 10.703462 5.067726 13.198254 3.408811 10.743176 48 H 9.534891 5.902241 11.182529 3.410022 8.901681 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810507 6.141467 8.078547 7.521072 8.394647 33 H 5.707889 5.028241 6.822325 6.262738 7.067275 34 H 7.066000 6.564244 8.294447 7.870130 8.655734 35 H 6.256888 4.668177 7.194357 5.858290 7.028510 36 H 7.707903 6.349622 8.765016 7.592279 8.719521 37 H 6.543165 5.512498 7.634159 6.767605 7.736802 38 H 6.934126 5.335409 7.797947 6.410907 7.574360 39 H 8.812260 7.056601 9.703344 8.133838 9.406207 40 H 11.149389 10.263983 12.389967 11.596236 12.600443 41 H 11.223370 9.518509 12.161468 10.600336 11.882875 42 H 9.150924 8.588325 10.278295 9.779039 10.570037 43 H 2.916675 4.325235 4.253693 5.325343 5.300323 44 H 9.581255 8.231280 10.303922 9.055971 10.066614 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387429 3.251304 0.000000 34 H 10.019234 2.606013 1.778809 0.000000 35 H 8.269361 3.059450 4.267535 4.749929 0.000000 36 H 9.998172 2.496627 4.717012 4.526613 1.776005 37 H 9.044214 2.473664 4.855100 4.877539 1.774104 38 H 8.744687 4.034321 2.601603 3.461028 3.493566 39 H 10.556935 4.320247 4.530261 4.581013 3.546732 40 H 13.959437 4.494255 6.149638 4.650771 6.436862 41 H 13.029511 5.807203 6.601973 6.115734 5.556079 42 H 11.845391 4.914983 3.579816 2.546503 6.846853 43 H 6.634573 5.142897 4.666874 5.398430 5.927465 44 H 11.050964 6.969052 4.766480 5.190001 7.122772 45 H 4.580784 6.844820 5.863157 7.048881 6.739099 46 H 4.596371 5.574225 4.594909 6.094841 3.779749 47 H 2.676302 8.956378 7.684066 9.112662 8.223831 48 H 2.676192 8.049181 6.786168 8.418406 6.057753 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172997 4.713254 2.411312 0.000000 40 H 4.929346 6.131457 6.056198 4.951083 0.000000 41 H 4.522245 6.289253 4.767694 2.498410 4.300650 42 H 6.420084 7.187056 4.508344 5.357644 4.703177 43 H 6.815516 5.592627 6.667344 8.347189 9.355421 44 H 7.266688 8.339094 3.662637 4.659950 7.155304 45 H 8.033937 6.786128 7.429896 9.305718 11.177204 46 H 5.498529 4.863278 4.476247 6.057073 9.519890 47 H 9.759726 8.564840 8.809376 10.753040 13.285377 48 H 7.824577 7.156824 6.529967 8.121760 11.946750 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485549 7.610411 0.000000 44 H 5.806067 4.167960 9.290790 0.000000 45 H 11.653431 9.142865 2.248912 10.002682 0.000000 46 H 8.511160 8.086731 4.799164 7.546806 4.298550 47 H 13.206595 11.058679 4.699857 11.195259 2.451375 48 H 10.553472 10.223687 6.348143 9.081138 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741612 0.0622696 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1807012621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 -0.000002 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3023 2454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000458 -0.000003136 -0.000002094 2 9 0.000000291 -0.000002293 -0.000000833 3 9 -0.000000184 0.000001445 -0.000000254 4 8 -0.000000215 0.000001522 0.000000591 5 7 0.000000132 -0.000001142 0.000002869 6 7 0.000000112 -0.000000246 -0.000001371 7 7 -0.000000243 0.000000351 0.000003850 8 7 -0.000000047 -0.000001015 0.000005060 9 7 -0.000000254 0.000002382 0.000000013 10 6 -0.000000033 0.000000100 0.000000073 11 6 0.000000131 -0.000000410 -0.000001678 12 6 0.000000088 -0.000001315 0.000001301 13 6 -0.000000060 0.000000431 0.000000020 14 6 -0.000000051 0.000001105 -0.000002852 15 6 0.000000143 -0.000001059 -0.000001610 16 6 0.000000131 -0.000000757 -0.000000419 17 6 -0.000000228 0.000002012 0.000000342 18 6 0.000000184 -0.000001242 -0.000001431 19 6 0.000000100 -0.000000456 -0.000000500 20 6 -0.000000288 0.000002386 0.000000235 21 6 0.000000165 -0.000001856 0.000003827 22 6 0.000000389 -0.000002797 -0.000001875 23 6 -0.000000122 0.000001139 -0.000000174 24 6 0.000000067 -0.000000465 -0.000001150 25 6 -0.000000291 0.000000335 0.000005232 26 6 0.000000219 -0.000001380 -0.000001252 27 6 -0.000000134 0.000001219 -0.000000717 28 6 0.000000119 -0.000000671 -0.000000954 29 6 -0.000000217 0.000001978 -0.000000459 30 6 -0.000000092 0.000001009 -0.000000509 31 6 -0.000000219 0.000001777 -0.000000241 32 1 0.000000230 -0.000001347 -0.000002164 33 1 0.000000120 -0.000001490 0.000001437 34 1 0.000000269 -0.000002504 0.000000885 35 1 -0.000000152 0.000002079 -0.000002456 36 1 -0.000000091 0.000001582 -0.000002926 37 1 0.000000057 0.000000720 -0.000004109 38 1 -0.000000228 0.000001520 0.000001811 39 1 -0.000000375 0.000002960 0.000000634 40 1 0.000000187 -0.000001423 -0.000000854 41 1 -0.000000437 0.000003603 0.000000508 42 1 0.000000226 -0.000003052 0.000003475 43 1 0.000000502 -0.000003842 -0.000002006 44 1 -0.000000345 0.000001165 0.000006105 45 1 0.000000362 -0.000002700 -0.000001569 46 1 -0.000000192 0.000001931 -0.000000652 47 1 0.000000192 -0.000001396 -0.000001042 48 1 -0.000000379 0.000003247 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001645 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 0.000000033 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= 1.36D-12 DEPred=-4.64D-11 R=-2.94D-02 Trust test=-2.94D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.79385329D-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: 0.69679 0.30321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001856 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86949 0.00000 0.00000 -0.00000 -0.00000 1.86949 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92023 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 0.00000 -0.00000 -0.00000 1.87692 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 -0.00000 0.00000 0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.951276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712744 2.562059 2 9 0 -3.569342 -1.145691 1.730551 3 9 0 -7.009925 -1.112715 -1.440148 4 8 0 -0.873815 0.292666 -1.257345 5 7 0 -2.132538 2.040589 0.732999 6 7 0 1.550748 -1.017050 0.228929 7 7 0 -1.825350 2.744002 -0.379337 8 7 0 -3.487059 3.761033 0.754684 9 7 0 8.663305 0.924607 -1.671476 10 6 0 -1.561679 -0.208914 -0.138301 11 6 0 -0.886407 -1.561315 0.255642 12 6 0 -1.439508 0.801501 1.027097 13 6 0 -3.038334 -0.457161 -0.476490 14 6 0 -0.805053 -2.512157 -0.941737 15 6 0 0.478814 -1.382263 0.865505 16 6 0 -3.969024 -0.908896 0.460823 17 6 0 -3.519365 -0.240520 -1.770139 18 6 0 2.652604 -0.967588 1.054381 19 6 0 -5.304030 -1.136664 0.169153 20 6 0 -4.850824 -0.454936 -2.114210 21 6 0 -3.124102 2.658689 1.393045 22 6 0 2.404560 -1.314524 2.360304 23 6 0 -5.722126 -0.899993 -1.132103 24 6 0 3.949579 -0.565403 0.490626 25 6 0 -2.667953 3.763301 -0.322904 26 6 0 5.112989 -0.515874 1.274667 27 6 0 4.036557 -0.219678 -0.866572 28 6 0 6.325379 -0.133946 0.724825 29 6 0 5.243987 0.163849 -1.428369 30 6 0 6.398400 0.209086 -0.633934 31 6 0 7.646682 0.603437 -1.205769 32 1 0 -1.526332 -2.011770 1.020303 33 1 0 -0.381730 1.026954 1.184748 34 1 0 -1.860908 0.400223 1.948556 35 1 0 -0.152381 -2.098531 -1.711906 36 1 0 -1.796679 -2.676644 -1.370931 37 1 0 -0.403218 -3.478157 -0.625095 38 1 0 -1.073597 1.247749 -1.313431 39 1 0 -2.815784 0.099151 -2.521709 40 1 0 -5.988855 -1.485937 0.932614 41 1 0 -5.210561 -0.283250 -3.122432 42 1 0 -3.537346 2.281112 2.317999 43 1 0 3.087669 -1.359754 3.196369 44 1 0 -2.682458 4.530196 -1.085335 45 1 0 5.078472 -0.778344 2.326730 46 1 0 3.139381 -0.256192 -1.473904 47 1 0 7.217717 -0.099785 1.340612 48 1 0 5.299167 0.429071 -2.478866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610027 4.273436 6.297647 0.000000 5 N 5.074717 3.634817 6.201193 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130954 4.813506 7 N 5.929286 4.756348 6.548236 2.772249 1.351460 8 N 7.155230 5.003502 6.401663 4.786112 2.189777 9 N 9.352502 12.864585 15.806781 9.567001 11.116526 10 C 3.860820 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671465 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916585 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146303 7.840274 3.023489 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259296 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261113 9.980391 4.400903 5.661272 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958116 3.845186 6.111472 4.205523 1.341979 22 C 1.711924 6.009376 10.154639 5.139863 5.872833 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141731 5.201617 6.621336 25 C 7.071438 5.396979 6.623933 4.017141 2.090296 26 C 4.702049 8.717073 12.437503 6.550316 7.702374 27 C 4.977344 8.090256 11.097354 4.952470 6.762039 28 C 6.077177 9.997030 13.545310 7.479264 8.732985 29 C 6.294781 9.453488 12.320232 6.121548 7.912445 30 C 6.766916 10.333542 13.497419 7.299366 8.831751 31 C 8.191442 11.725213 14.758599 8.526319 10.072606 32 H 2.767058 2.329900 6.077163 3.305130 4.107511 33 H 3.269246 3.896044 7.443201 2.597142 2.072888 34 H 3.415787 2.314330 6.347021 3.356147 2.059651 35 H 4.385575 4.943079 6.933369 2.538684 5.199125 36 H 4.784620 3.886558 5.443216 3.111492 5.176061 37 H 3.822152 4.584082 7.064575 3.852312 5.940668 38 H 5.207327 4.606856 6.389666 0.977365 2.436766 39 H 6.469604 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570315 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865815 3.476938 6.140076 4.881741 2.131563 43 H 2.446002 6.819841 11.113942 6.185419 6.699335 44 H 8.004521 6.397771 7.120064 4.610579 3.131596 45 H 4.432607 8.676120 12.666117 7.030105 7.904748 46 H 4.910272 7.487770 10.185440 4.056339 6.159445 47 H 6.775013 10.844658 14.532186 8.507425 9.611330 48 H 7.118725 9.942309 12.448686 6.294159 8.254897 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963188 2.254247 0.000000 9 N 7.613805 10.723418 12.710739 0.000000 10 C 3.236533 2.974447 4.501665 10.401239 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589684 2.429041 3.609086 10.457737 1.547261 13 C 4.676619 3.424647 4.417047 11.843378 1.535092 14 C 3.025823 5.383726 7.030214 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525699 4.317970 4.703922 12.941567 2.577641 17 C 5.505027 3.702889 4.731617 12.238656 2.548810 18 C 1.377645 5.990285 7.755329 6.865801 4.445026 19 C 6.856082 5.240384 5.256583 14.238089 3.867873 20 C 6.840059 4.732492 5.278712 13.591572 3.844895 21 C 6.059740 2.198949 1.324540 12.302085 3.606845 22 C 2.315221 6.470657 7.940432 7.774371 4.816269 23 C 7.400055 5.387969 5.502786 14.510710 4.332961 24 C 2.454967 6.712586 8.607634 5.395741 5.558471 25 C 6.399509 1.323683 1.353564 11.759006 4.127519 26 C 3.746238 7.842389 9.618894 4.833165 6.829487 27 C 2.831107 6.586559 8.664833 4.833637 5.645418 28 C 4.880869 8.714134 10.557257 3.511223 7.934500 29 C 4.216772 7.598236 9.692090 3.511351 6.936881 30 C 5.074216 8.609337 10.595607 2.591960 7.986441 31 C 6.468752 9.745994 11.737716 1.163423 9.305553 32 H 3.329289 4.966465 6.102480 10.940597 2.143339 33 H 2.970861 2.734713 4.159713 9.485839 2.161044 34 H 4.074945 3.303581 3.919788 11.141753 2.194438 35 H 2.799480 5.293835 7.179041 9.319727 2.834256 36 H 4.064366 5.510669 6.987081 11.066643 2.768446 37 H 3.256438 6.387341 7.988726 10.133167 3.502421 38 H 3.794123 1.917404 4.051974 9.748840 1.934172 39 H 5.280011 3.544848 4.959308 11.540094 2.710778 40 H 7.586874 6.078517 5.815612 15.075735 4.730490 41 H 7.581911 5.305513 5.861631 14.001726 4.714329 42 H 6.413329 3.228129 2.153288 12.907823 4.017076 43 H 3.359356 7.332410 8.683969 7.746091 5.836171 44 H 7.100652 2.103225 2.150503 11.919319 4.961067 45 H 4.111276 8.209293 9.820672 5.633535 7.105789 46 H 2.449959 5.903202 8.063151 5.652172 4.887334 47 H 5.847371 9.634438 11.394799 3.494535 8.903756 48 H 4.845004 7.779825 9.937584 3.494976 7.277120 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829794 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634699 6.129180 5.439540 22 C 3.914202 4.586051 6.197384 4.758090 2.438752 23 C 5.074185 5.089012 2.797976 5.178119 6.532586 24 C 4.943059 5.585561 7.055350 5.333671 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174472 6.688197 8.337509 6.627277 4.732190 27 C 5.224455 5.883543 7.089615 5.357452 4.124225 28 C 7.366640 7.826870 9.445991 7.699115 5.980001 29 C 6.587398 7.148777 8.359938 6.632398 5.509918 30 C 7.549443 8.033852 9.461534 7.706468 6.310485 31 C 8.923872 9.358620 10.762262 9.011574 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191542 3.542467 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711052 3.427801 5.397403 7.034234 42 H 5.103433 2.873430 3.944150 6.408333 5.626686 43 H 4.947907 5.465537 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362565 6.831473 8.593238 6.950169 4.863821 46 H 4.571832 5.323528 6.260941 4.575056 3.717457 47 H 8.306025 8.709658 10.421907 8.682942 6.876285 48 H 7.049858 7.605276 8.620257 6.948028 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826401 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782935 4.308988 6.828975 4.544744 4.997706 22 C 6.662967 7.301160 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276797 9.178479 25 C 4.912886 4.341656 7.251658 5.585757 5.076143 26 C 9.126870 9.157740 2.511187 10.493894 10.524531 27 C 8.144097 7.609785 2.482893 9.442466 8.977611 28 C 10.326905 10.156535 3.780588 11.685776 11.535626 29 C 9.465696 8.779332 3.762906 10.747282 10.136986 30 C 10.484840 9.992757 4.273869 11.806899 11.365615 31 C 11.831708 11.212109 5.702387 13.139228 12.575098 32 H 2.737899 3.859544 4.307549 3.970047 4.827127 33 H 4.140080 4.492506 3.633507 5.471903 5.749081 34 H 2.893319 4.121859 4.800234 4.169339 5.116343 35 H 4.550027 3.846061 4.098697 5.568039 4.993859 36 H 3.346541 3.010268 5.347816 4.128548 3.849189 37 H 4.527173 4.637219 4.296702 5.489206 5.580192 38 H 4.022759 2.899191 4.939517 5.077405 4.219932 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716396 4.803314 7.103961 4.406802 5.371747 43 H 7.581780 8.340970 2.220628 8.923811 9.593780 44 H 5.799102 4.891738 7.954049 6.368649 5.532805 45 H 9.238822 9.539203 2.745819 10.610367 10.881979 46 H 7.395851 6.665351 2.671191 8.646737 8.018284 47 H 11.250415 11.179513 4.655670 12.619095 12.558328 48 H 9.814851 8.872269 4.630204 11.040440 10.194938 21 22 23 24 25 21 C 0.000000 22 C 6.876635 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.825989 2.538496 9.812598 0.000000 25 C 2.091106 7.662526 5.632858 7.949292 0.000000 26 C 8.828450 3.025233 11.105845 1.403814 9.022562 27 C 8.041512 3.778205 9.785971 1.403238 7.817298 28 C 9.876134 4.409238 12.213819 2.425990 9.857296 29 C 9.176575 4.960038 11.021577 2.426899 8.762243 30 C 10.039285 5.218966 12.181354 2.803782 9.743097 31 C 11.268882 6.623843 13.453281 4.232318 10.823858 32 H 4.950252 4.211136 4.844955 5.688422 6.038125 33 H 3.197898 3.824639 6.131946 4.666652 3.871360 34 H 2.646680 4.615638 5.107840 6.067929 4.137771 35 H 6.411161 4.871910 5.726668 4.901807 6.528285 36 H 6.153648 5.781686 4.315398 6.398611 6.582581 37 H 7.009778 4.634386 5.932519 5.354980 7.593357 38 H 3.677001 5.670904 5.123914 5.636882 3.138649 39 H 4.687386 7.285913 3.372849 7.435452 4.275815 40 H 5.059321 8.515698 2.162760 9.990757 6.337130 41 H 5.779087 9.440020 2.145572 9.850988 5.538663 42 H 1.081144 6.945260 5.176476 8.215594 3.150730 43 H 7.614851 1.080596 9.826471 2.948716 8.471019 44 H 3.136871 8.480031 6.223240 8.510740 1.081498 45 H 8.942438 2.727347 11.341572 2.165877 9.362383 46 H 7.479783 4.044895 8.891435 2.147419 7.155855 47 H 10.703511 5.067725 13.198264 3.408811 10.743239 48 H 9.534902 5.902241 11.182535 3.410022 8.901700 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707918 5.028247 6.822355 6.262748 7.067296 34 H 7.066017 6.564246 8.294465 7.870135 8.655747 35 H 6.256879 4.668177 7.194347 5.858288 7.028503 36 H 7.707893 6.349622 8.765006 7.592277 8.719514 37 H 6.543145 5.512495 7.634137 6.767598 7.736786 38 H 6.934151 5.335419 7.797975 6.410922 7.574383 39 H 8.812273 7.056608 9.703359 8.133849 9.406220 40 H 11.149393 10.263985 12.389973 11.596240 12.600448 41 H 11.223380 9.518515 12.161479 10.600345 11.882887 42 H 9.150954 8.588332 10.278329 9.779053 10.570064 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581305 8.231301 10.303981 9.056003 10.066665 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387451 3.251308 0.000000 34 H 10.019249 2.606014 1.778809 0.000000 35 H 8.269352 3.059450 4.267536 4.749929 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776006 37 H 9.044196 2.473664 4.855103 4.877538 1.774104 38 H 8.744713 4.034321 2.601602 3.461029 3.493567 39 H 10.556951 4.320246 4.530261 4.581015 3.546732 40 H 13.959443 4.494253 6.149638 4.650773 6.436862 41 H 13.029524 5.807201 6.601973 6.115736 5.556079 42 H 11.845422 4.914980 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666874 5.398423 5.927468 44 H 11.051022 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844817 5.863193 7.048903 6.739087 46 H 4.596370 5.574226 4.594901 6.094834 3.779756 47 H 2.676302 8.956376 7.684101 9.112685 8.223818 48 H 2.676193 8.049182 6.786172 8.418407 6.057753 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411313 0.000000 40 H 4.929345 6.131456 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767694 2.498410 4.300651 42 H 6.420083 7.187054 4.508346 5.357646 4.703174 43 H 6.815517 5.592629 6.667346 8.347189 9.355416 44 H 7.266685 8.339093 3.662639 4.659947 7.155294 45 H 8.033925 6.786102 7.429925 9.305732 11.177208 46 H 5.498535 4.863285 4.476246 6.057075 9.519890 47 H 9.759713 8.564814 8.809408 10.753057 13.285384 48 H 7.824578 7.156821 6.529977 8.121768 11.946753 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485548 7.610404 0.000000 44 H 5.806060 4.167960 9.290794 0.000000 45 H 11.653441 9.142903 2.248912 10.002741 0.000000 46 H 8.511164 8.086725 4.799163 7.546807 4.298550 47 H 13.206608 11.058721 4.699856 11.195329 2.451375 48 H 10.553481 10.223695 6.348142 9.081162 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622694 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803233451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2437 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2315 1809. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000003166 -0.000002087 2 9 0.000000279 -0.000002317 -0.000000762 3 9 -0.000000162 0.000001467 -0.000000248 4 8 -0.000000141 0.000001445 0.000000629 5 7 -0.000000051 -0.000000941 0.000003042 6 7 0.000000069 -0.000000213 -0.000001307 7 7 -0.000000133 0.000000366 0.000003734 8 7 0.000000065 -0.000001150 0.000005353 9 7 -0.000000343 0.000002361 0.000000039 10 6 -0.000000038 0.000000057 0.000000084 11 6 0.000000059 -0.000000321 -0.000001661 12 6 0.000000145 -0.000001325 0.000001310 13 6 -0.000000093 0.000000417 -0.000000051 14 6 -0.000000004 0.000001113 -0.000002866 15 6 0.000000223 -0.000001117 -0.000001744 16 6 0.000000100 -0.000000741 -0.000000469 17 6 -0.000000232 0.000002002 0.000000356 18 6 0.000000208 -0.000001201 -0.000001491 19 6 0.000000074 -0.000000453 -0.000000518 20 6 -0.000000276 0.000002377 0.000000248 21 6 0.000000038 -0.000001960 0.000003809 22 6 0.000000410 -0.000002838 -0.000001859 23 6 -0.000000139 0.000001118 -0.000000167 24 6 0.000000098 -0.000000471 -0.000001151 25 6 -0.000000252 0.000000288 0.000005028 26 6 0.000000121 -0.000001396 -0.000001264 27 6 -0.000000127 0.000001185 -0.000000694 28 6 0.000000087 -0.000000688 -0.000000827 29 6 -0.000000339 0.000001904 -0.000000462 30 6 -0.000000186 0.000001005 -0.000000544 31 6 0.000000083 0.000001877 -0.000000353 32 1 0.000000228 -0.000001336 -0.000002119 33 1 0.000000144 -0.000001520 0.000001436 34 1 0.000000263 -0.000002497 0.000000858 35 1 -0.000000161 0.000002077 -0.000002444 36 1 -0.000000083 0.000001599 -0.000002915 37 1 0.000000054 0.000000729 -0.000004108 38 1 -0.000000260 0.000001561 0.000001792 39 1 -0.000000356 0.000002970 0.000000647 40 1 0.000000194 -0.000001418 -0.000000857 41 1 -0.000000444 0.000003604 0.000000515 42 1 0.000000245 -0.000003004 0.000003404 43 1 0.000000514 -0.000003822 -0.000001999 44 1 -0.000000335 0.000001219 0.000006066 45 1 0.000000369 -0.000002649 -0.000001570 46 1 -0.000000193 0.000001902 -0.000000643 47 1 0.000000225 -0.000001347 -0.000001036 48 1 -0.000000346 0.000003249 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001644 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 0.000000036 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 DE= -5.00D-12 DEPred=-6.95D-12 R= 7.20D-01 Trust test= 7.20D-01 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.23023896D-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: 0.40343 0.59657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 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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 0.000008 0.000004 NO Predicted change in Energy=-5.847731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712752 2.562056 2 9 0 -3.569342 -1.145693 1.730550 3 9 0 -7.009927 -1.112709 -1.440147 4 8 0 -0.873815 0.292664 -1.257345 5 7 0 -2.132535 2.040588 0.733001 6 7 0 1.550747 -1.017051 0.228927 7 7 0 -1.825346 2.744000 -0.379335 8 7 0 -3.487051 3.761034 0.754689 9 7 0 8.663303 0.924613 -1.671474 10 6 0 -1.561679 -0.208916 -0.138301 11 6 0 -0.886408 -1.561317 0.255640 12 6 0 -1.439506 0.801498 1.027098 13 6 0 -3.038334 -0.457161 -0.476491 14 6 0 -0.805055 -2.512159 -0.941740 15 6 0 0.478813 -1.382267 0.865503 16 6 0 -3.969024 -0.908896 0.460823 17 6 0 -3.519366 -0.240518 -1.770139 18 6 0 2.652603 -0.967590 1.054380 19 6 0 -5.304031 -1.136662 0.169153 20 6 0 -4.850825 -0.454932 -2.114210 21 6 0 -3.124097 2.658688 1.393049 22 6 0 2.404560 -1.314530 2.360302 23 6 0 -5.722127 -0.899989 -1.132103 24 6 0 3.949578 -0.565403 0.490625 25 6 0 -2.667947 3.763302 -0.322900 26 6 0 5.112984 -0.515858 1.274670 27 6 0 4.036559 -0.219693 -0.866576 28 6 0 6.325374 -0.133928 0.724829 29 6 0 5.243989 0.163836 -1.428372 30 6 0 6.398399 0.209090 -0.633933 31 6 0 7.646681 0.603442 -1.205768 32 1 0 -1.526333 -2.011773 1.020301 33 1 0 -0.381727 1.026949 1.184749 34 1 0 -1.860907 0.400220 1.948556 35 1 0 -0.152382 -2.098532 -1.711908 36 1 0 -1.796681 -2.676644 -1.370934 37 1 0 -0.403220 -3.478160 -0.625099 38 1 0 -1.073596 1.247747 -1.313431 39 1 0 -2.815785 0.099152 -2.521708 40 1 0 -5.988857 -1.485934 0.932614 41 1 0 -5.210562 -0.283246 -3.122431 42 1 0 -3.537340 2.281112 2.318002 43 1 0 3.087669 -1.359762 3.196366 44 1 0 -2.682451 4.530197 -1.085330 45 1 0 5.078464 -0.778316 2.326737 46 1 0 3.139386 -0.256218 -1.473911 47 1 0 7.217709 -0.099755 1.340619 48 1 0 5.299171 0.429047 -2.478872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610027 4.273436 6.297647 0.000000 5 N 5.074718 3.634818 6.201194 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130952 4.813503 7 N 5.929287 4.756348 6.548237 2.772249 1.351461 8 N 7.155230 5.003503 6.401666 4.786112 2.189777 9 N 9.352503 12.864585 15.806780 9.566999 11.116519 10 C 3.860821 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841149 12 C 3.671465 2.970286 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420147 2.919262 14 C 3.916585 4.080398 6.380228 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259297 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261112 9.980391 4.400902 5.661268 19 C 6.536952 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958116 3.845187 6.111473 4.205523 1.341979 22 C 1.711924 6.009376 10.154639 5.139862 5.872831 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642533 11.141731 5.201615 6.621331 25 C 7.071439 5.396980 6.623934 4.017141 2.090296 26 C 4.702049 8.717069 12.437500 6.550310 7.702360 27 C 4.977344 8.090258 11.097356 4.952472 6.762043 28 C 6.077177 9.997027 13.545308 7.479259 8.732972 29 C 6.294781 9.453489 12.320233 6.121549 7.912447 30 C 6.766916 10.333541 13.497419 7.299364 8.831745 31 C 8.191442 11.725212 14.758599 8.526317 10.072600 32 H 2.767058 2.329901 6.077164 3.305130 4.107511 33 H 3.269246 3.896044 7.443201 2.597142 2.072888 34 H 3.415788 2.314331 6.347021 3.356147 2.059651 35 H 4.385574 4.943080 6.933370 2.538684 5.199125 36 H 4.784619 3.886559 5.443217 3.111491 5.176061 37 H 3.822151 4.584082 7.064575 3.852312 5.940668 38 H 5.207328 4.606856 6.389666 0.977365 2.436766 39 H 6.469604 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755795 5.453330 42 H 5.865816 3.476940 6.140078 4.881741 2.131563 43 H 2.446002 6.819841 11.113943 6.185419 6.699334 44 H 8.004521 6.397772 7.120065 4.610579 3.131596 45 H 4.432607 8.676115 12.666113 7.030097 7.904728 46 H 4.910272 7.487774 10.185443 4.056347 6.159458 47 H 6.775013 10.844653 14.532183 8.507418 9.611312 48 H 7.118725 9.942312 12.448689 6.294163 8.254904 6 7 8 9 10 6 N 0.000000 7 N 5.090530 0.000000 8 N 6.963185 2.254247 0.000000 9 N 7.613805 10.723411 12.710730 0.000000 10 C 3.236531 2.974447 4.501666 10.401238 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589681 2.429041 3.609086 10.457733 1.547261 13 C 4.676618 3.424648 4.417048 11.843377 1.535092 14 C 3.025824 5.383726 7.030215 10.099193 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525699 4.317971 4.703924 12.941566 2.577641 17 C 5.505026 3.702889 4.731619 12.238655 2.548810 18 C 1.377645 5.990281 7.755324 6.865801 4.445025 19 C 6.856082 5.240384 5.256586 14.238089 3.867873 20 C 6.840058 4.732492 5.278715 13.591571 3.844895 21 C 6.059737 2.198949 1.324540 12.302077 3.606846 22 C 2.315221 6.470655 7.940429 7.774371 4.816269 23 C 7.400054 5.387970 5.502789 14.510709 4.332961 24 C 2.454967 6.712580 8.607627 5.395741 5.558470 25 C 6.399505 1.323683 1.353564 11.758997 4.127520 26 C 3.746238 7.842374 9.618877 4.833166 6.829482 27 C 2.831107 6.586563 8.664837 4.833638 5.645420 28 C 4.880869 8.714120 10.557240 3.511223 7.934495 29 C 4.216772 7.598238 9.692092 3.511351 6.936882 30 C 5.074217 8.609331 10.595598 2.591960 7.986439 31 C 6.468752 9.745988 11.737707 1.163423 9.305552 32 H 3.329289 4.966465 6.102480 10.940598 2.143339 33 H 2.970857 2.734714 4.159713 9.485834 2.161044 34 H 4.074944 3.303581 3.919788 11.141750 2.194438 35 H 2.799481 5.293835 7.179042 9.319729 2.834256 36 H 4.064367 5.510669 6.987082 11.066645 2.768445 37 H 3.256440 6.387340 7.988726 10.133171 3.502421 38 H 3.794122 1.917404 4.051974 9.748836 1.934172 39 H 5.280010 3.544849 4.959310 11.540092 2.710778 40 H 7.586874 6.078518 5.815614 15.075735 4.730490 41 H 7.581911 5.305514 5.861633 14.001725 4.714329 42 H 6.413326 3.228129 2.153288 12.907815 4.017076 43 H 3.359356 7.332409 8.683967 7.746091 5.836170 44 H 7.100648 2.103225 2.150503 11.919309 4.961067 45 H 4.111276 8.209271 9.820646 5.633536 7.105782 46 H 2.449958 5.903217 8.063166 5.652172 4.887340 47 H 5.847371 9.634419 11.394775 3.494536 8.903750 48 H 4.845004 7.779834 9.937593 3.494976 7.277124 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458225 5.915308 4.280839 2.221035 19 C 4.438829 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586049 6.197384 4.758090 2.438752 23 C 5.074186 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585557 7.055349 5.333672 3.585249 25 C 5.644480 3.479058 4.239467 6.575312 6.147461 26 C 6.174473 6.688187 8.337505 6.627282 4.732190 27 C 5.224455 5.883546 7.089617 5.357450 4.124225 28 C 7.366640 7.826861 9.445987 7.699120 5.980001 29 C 6.587399 7.148779 8.359939 6.632396 5.509918 30 C 7.549444 8.033849 9.461533 7.706470 6.310485 31 C 8.923873 9.358616 10.762261 9.011576 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578133 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468849 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944152 6.408334 5.626685 43 H 4.947907 5.465536 7.199477 5.797002 3.498508 44 H 6.490803 4.462114 5.036971 7.289719 6.982591 45 H 6.362566 6.831458 8.593232 6.950176 4.863821 46 H 4.571832 5.323538 6.260946 4.575050 3.717457 47 H 8.306026 8.709645 10.421902 8.682948 6.876285 48 H 7.049859 7.605282 8.620261 6.948024 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308989 6.828972 4.544746 4.997708 22 C 6.662967 7.301160 1.373800 8.015930 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926105 7.810360 1.470278 9.276797 9.178478 25 C 4.912887 4.341657 7.251654 5.585759 5.076144 26 C 9.126867 9.157736 2.511187 10.493891 10.524529 27 C 8.144099 7.609787 2.482893 9.442467 8.977612 28 C 10.326902 10.156531 3.780587 11.685774 11.535623 29 C 9.465697 8.779333 3.762906 10.747283 10.136987 30 C 10.484839 9.992756 4.273870 11.806899 11.365614 31 C 11.831707 11.212108 5.702387 13.139227 12.575097 32 H 2.737900 3.859544 4.307550 3.970047 4.827128 33 H 4.140080 4.492506 3.633503 5.471903 5.749081 34 H 2.893319 4.121859 4.800232 4.169339 5.116343 35 H 4.550028 3.846061 4.098698 5.568040 4.993859 36 H 3.346541 3.010268 5.347816 4.128549 3.849189 37 H 4.527173 4.637219 4.296704 5.489207 5.580192 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803315 7.103957 4.406804 5.371749 43 H 7.581780 8.340970 2.220628 8.923812 9.593780 44 H 5.799103 4.891740 7.954044 6.368650 5.532807 45 H 9.238817 9.539198 2.745819 10.610362 10.881975 46 H 7.395855 6.665356 2.671191 8.646741 8.018288 47 H 11.250411 11.179508 4.655670 12.619092 12.558324 48 H 9.814854 8.872273 4.630204 11.040443 10.194941 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825983 2.538496 9.812598 0.000000 25 C 2.091106 7.662524 5.632860 7.949286 0.000000 26 C 8.828434 3.025233 11.105842 1.403814 9.022545 27 C 8.041516 3.778205 9.785973 1.403238 7.817303 28 C 9.876119 4.409238 12.213817 2.425990 9.857279 29 C 9.176577 4.960038 11.021578 2.426899 8.762245 30 C 10.039278 5.218966 12.181354 2.803782 9.743089 31 C 11.268875 6.623844 13.453280 4.232318 10.823849 32 H 4.950252 4.211136 4.844956 5.688422 6.038126 33 H 3.197898 3.824636 6.131946 4.666648 3.871360 34 H 2.646680 4.615637 5.107840 6.067926 4.137771 35 H 6.411162 4.871910 5.726669 4.901808 6.528285 36 H 6.153649 5.781686 4.315399 6.398612 6.582581 37 H 7.009778 4.634387 5.932519 5.354983 7.593357 38 H 3.677001 5.670903 5.123913 5.636880 3.138649 39 H 4.687387 7.285912 3.372849 7.435450 4.275816 40 H 5.059323 8.515698 2.162760 9.990757 6.337132 41 H 5.779089 9.440020 2.145572 9.850987 5.538665 42 H 1.081144 6.945257 5.176478 8.215589 3.150730 43 H 7.614849 1.080596 9.826471 2.948716 8.471017 44 H 3.136871 8.480029 6.223242 8.510734 1.081498 45 H 8.942415 2.727347 11.341568 2.165877 9.362358 46 H 7.479796 4.044896 8.891439 2.147419 7.155870 47 H 10.703490 5.067725 13.198260 3.408812 10.743216 48 H 9.534911 5.902241 11.182537 3.410022 8.901710 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141468 8.078546 7.521072 8.394647 33 H 5.707906 5.028251 6.822343 6.262751 7.067291 34 H 7.066008 6.564249 8.294457 7.870137 8.655744 35 H 6.256883 4.668174 7.194351 5.858287 7.028505 36 H 7.707897 6.349620 8.765010 7.592276 8.719516 37 H 6.543153 5.512491 7.634145 6.767596 7.736789 38 H 6.934143 5.335424 7.797967 6.410924 7.574380 39 H 8.812269 7.056609 9.703356 8.133850 9.406219 40 H 11.149390 10.263986 12.389970 11.596241 12.600447 41 H 11.223377 9.518517 12.161477 10.600346 11.882886 42 H 9.150939 8.588336 10.278314 9.779055 10.570057 43 H 2.916674 4.325234 4.253692 5.325342 5.300323 44 H 9.581288 8.231306 10.303963 9.056005 10.066656 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387447 3.251307 0.000000 34 H 10.019245 2.606014 1.778809 0.000000 35 H 8.269354 3.059450 4.267535 4.749929 0.000000 36 H 9.998166 2.496627 4.717013 4.526614 1.776006 37 H 9.044200 2.473664 4.855102 4.877538 1.774104 38 H 8.744710 4.034321 2.601602 3.461029 3.493566 39 H 10.556950 4.320246 4.530261 4.581015 3.546732 40 H 13.959443 4.494254 6.149639 4.650773 6.436863 41 H 13.029524 5.807201 6.601973 6.115736 5.556079 42 H 11.845415 4.914981 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666873 5.398422 5.927467 44 H 11.051012 6.969051 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863174 7.048889 6.739094 46 H 4.596371 5.574226 4.594913 6.094843 3.779749 47 H 2.676302 8.956376 7.684087 9.112673 8.223824 48 H 2.676193 8.049182 6.786178 8.418413 6.057749 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411312 0.000000 40 H 4.929346 6.131457 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767694 2.498410 4.300651 42 H 6.420084 7.187055 4.508346 5.357647 4.703176 43 H 6.815517 5.592630 6.667346 8.347189 9.355416 44 H 7.266685 8.339094 3.662639 4.659948 7.155296 45 H 8.033931 6.786115 7.429913 9.305726 11.177204 46 H 5.498529 4.863275 4.476258 6.057080 9.519893 47 H 9.759718 8.564825 8.809397 10.753052 13.285380 48 H 7.824575 7.156816 6.529984 8.121772 11.946756 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485548 7.610403 0.000000 44 H 5.806062 4.167960 9.290792 0.000000 45 H 11.653437 9.142880 2.248911 10.002715 0.000000 46 H 8.511167 8.086737 4.799163 7.546824 4.298550 47 H 13.206604 11.058702 4.699856 11.195305 2.451375 48 H 10.553484 10.223702 6.348142 9.081172 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741618 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1803728337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2831 2638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1423 427. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 Conv=0.73D-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 0.000000438 -0.000003146 -0.000002096 2 9 0.000000296 -0.000002306 -0.000000773 3 9 -0.000000146 0.000001461 -0.000000248 4 8 -0.000000176 0.000001473 0.000000600 5 7 -0.000000059 -0.000000967 0.000002994 6 7 0.000000078 -0.000000257 -0.000001372 7 7 -0.000000095 0.000000363 0.000003689 8 7 -0.000000031 -0.000001183 0.000005326 9 7 -0.000000279 0.000002379 0.000000014 10 6 -0.000000004 0.000000084 0.000000083 11 6 0.000000092 -0.000000380 -0.000001679 12 6 0.000000126 -0.000001365 0.000001311 13 6 -0.000000048 0.000000434 0.000000002 14 6 -0.000000024 0.000001098 -0.000002867 15 6 0.000000167 -0.000001068 -0.000001667 16 6 0.000000079 -0.000000758 -0.000000434 17 6 -0.000000259 0.000002014 0.000000301 18 6 0.000000206 -0.000001203 -0.000001444 19 6 0.000000067 -0.000000454 -0.000000539 20 6 -0.000000285 0.000002376 0.000000254 21 6 0.000000052 -0.000001851 0.000003841 22 6 0.000000380 -0.000002839 -0.000001838 23 6 -0.000000134 0.000001123 -0.000000158 24 6 0.000000095 -0.000000462 -0.000001152 25 6 -0.000000216 0.000000268 0.000005113 26 6 0.000000195 -0.000001385 -0.000001249 27 6 -0.000000103 0.000001209 -0.000000730 28 6 0.000000113 -0.000000652 -0.000000966 29 6 -0.000000198 0.000001939 -0.000000419 30 6 -0.000000112 0.000001019 -0.000000562 31 6 -0.000000212 0.000001777 -0.000000228 32 1 0.000000227 -0.000001342 -0.000002131 33 1 0.000000138 -0.000001505 0.000001433 34 1 0.000000260 -0.000002499 0.000000869 35 1 -0.000000162 0.000002076 -0.000002442 36 1 -0.000000083 0.000001591 -0.000002919 37 1 0.000000051 0.000000733 -0.000004109 38 1 -0.000000249 0.000001562 0.000001805 39 1 -0.000000360 0.000002970 0.000000643 40 1 0.000000200 -0.000001421 -0.000000858 41 1 -0.000000437 0.000003605 0.000000515 42 1 0.000000253 -0.000003012 0.000003395 43 1 0.000000512 -0.000003827 -0.000002001 44 1 -0.000000340 0.000001210 0.000006062 45 1 0.000000366 -0.000002676 -0.000001571 46 1 -0.000000206 0.000001922 -0.000000650 47 1 0.000000198 -0.000001378 -0.000001041 48 1 -0.000000372 0.000003247 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001644 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 0.000000013 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= 5.46D-12 DEPred=-5.85D-12 R=-9.33D-01 Trust test=-9.33D-01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.19871367D-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= 5.24893230D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001848 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.077592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712733 2.562057 2 9 0 -3.569344 -1.145702 1.730545 3 9 0 -7.009922 -1.112716 -1.440160 4 8 0 -0.873815 0.292678 -1.257338 5 7 0 -2.132547 2.040587 0.733013 6 7 0 1.550750 -1.017048 0.228925 7 7 0 -1.825359 2.744007 -0.379319 8 7 0 -3.487072 3.761027 0.754706 9 7 0 8.663315 0.924577 -1.671484 10 6 0 -1.561680 -0.208910 -0.138299 11 6 0 -0.886406 -1.561311 0.255639 12 6 0 -1.439513 0.801500 1.027105 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805049 -2.512148 -0.941745 15 6 0 0.478815 -1.382258 0.865502 16 6 0 -3.969024 -0.908901 0.460817 17 6 0 -3.519364 -0.240511 -1.770140 18 6 0 2.652605 -0.967582 1.054378 19 6 0 -5.304029 -1.136671 0.169144 20 6 0 -4.850821 -0.454928 -2.114215 21 6 0 -3.124114 2.658680 1.393061 22 6 0 2.404560 -1.314513 2.360303 23 6 0 -5.722124 -0.899993 -1.132112 24 6 0 3.949582 -0.565402 0.490623 25 6 0 -2.667965 3.763304 -0.322882 26 6 0 5.112983 -0.515836 1.274673 27 6 0 4.036570 -0.219720 -0.866586 28 6 0 6.325375 -0.133915 0.724830 29 6 0 5.244001 0.163799 -1.428384 30 6 0 6.398407 0.209072 -0.633939 31 6 0 7.646691 0.603414 -1.205776 32 1 0 -1.526329 -2.011771 1.020298 33 1 0 -0.381736 1.026955 1.184759 34 1 0 -1.860913 0.400216 1.948561 35 1 0 -0.152379 -2.098517 -1.711912 36 1 0 -1.796675 -2.676635 -1.370938 37 1 0 -0.403212 -3.478149 -0.625107 38 1 0 -1.073600 1.247760 -1.313421 39 1 0 -2.815782 0.099166 -2.521706 40 1 0 -5.988855 -1.485949 0.932602 41 1 0 -5.210557 -0.283238 -3.122436 42 1 0 -3.537357 2.281097 2.318012 43 1 0 3.087668 -1.359742 3.196367 44 1 0 -2.682471 4.530203 -1.085308 45 1 0 5.078458 -0.778269 2.326746 46 1 0 3.139400 -0.256261 -1.473925 47 1 0 7.217707 -0.099725 1.340625 48 1 0 5.299190 0.428987 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634817 6.201192 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130955 4.813514 7 N 5.929275 4.756348 6.548235 2.772250 1.351461 8 N 7.155218 5.003501 6.401662 4.786113 2.189776 9 N 9.352503 12.864595 15.806784 9.567010 11.116552 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080395 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661275 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845185 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139857 5.872828 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642539 11.141732 5.201618 6.621346 25 C 7.071427 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717072 12.437500 6.550307 7.702363 27 C 4.977345 8.090269 11.097360 4.952486 6.762078 28 C 6.077177 9.997032 13.545309 7.479259 8.732982 29 C 6.294781 9.453501 12.320238 6.121564 7.912486 30 C 6.766916 10.333550 13.497422 7.299372 8.831771 31 C 8.191442 11.725222 14.758602 8.526327 10.072630 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597141 2.072888 34 H 3.415778 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943078 6.933365 2.538685 5.199126 36 H 4.784623 3.886554 5.443213 3.111494 5.176061 37 H 3.822160 4.584080 7.064574 3.852313 5.940668 38 H 5.207319 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865804 3.476937 6.140075 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185413 6.699328 44 H 8.004510 6.397770 7.120062 4.610580 3.131596 45 H 4.432606 8.676113 12.666111 7.030088 7.904715 46 H 4.910273 7.487788 10.185450 4.056370 6.159506 47 H 6.775012 10.844656 14.532182 8.507416 9.611315 48 H 7.118726 9.942327 12.448696 6.294184 8.254955 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723447 12.710773 0.000000 10 C 3.236535 2.974447 4.501665 10.401249 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589691 2.429041 3.609086 10.457757 1.547261 13 C 4.676621 3.424647 4.417046 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525702 4.317970 4.703921 12.941575 2.577641 17 C 5.505027 3.702888 4.731616 12.238661 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445027 19 C 6.856084 5.240383 5.256582 14.238096 3.867873 20 C 6.840059 4.732491 5.278711 13.591576 3.844895 21 C 6.059747 2.198949 1.324540 12.302115 3.606845 22 C 2.315221 6.470651 7.940426 7.774371 4.816267 23 C 7.400055 5.387969 5.502785 14.510714 4.332961 24 C 2.454967 6.712595 8.607645 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759040 4.127519 26 C 3.746239 7.842376 9.618881 4.833165 6.829481 27 C 2.831108 6.586601 8.664878 4.833638 5.645433 28 C 4.880870 8.714130 10.557253 3.511223 7.934498 29 C 4.216773 7.598281 9.692140 3.511351 6.936896 30 C 5.074217 8.609359 10.595632 2.591960 7.986448 31 C 6.468752 9.746020 11.737746 1.163423 9.305562 32 H 3.329289 4.966464 6.102478 10.940597 2.143339 33 H 2.970869 2.734713 4.159713 9.485860 2.161044 34 H 4.074952 3.303581 3.919787 11.141771 2.194438 35 H 2.799477 5.293837 7.179042 9.319721 2.834256 36 H 4.064364 5.510670 6.987080 11.066637 2.768446 37 H 3.256433 6.387341 7.988725 10.133154 3.502421 38 H 3.794127 1.917405 4.051975 9.748855 1.934172 39 H 5.280011 3.544848 4.959307 11.540098 2.710778 40 H 7.586876 6.078517 5.815610 15.075742 4.730490 41 H 7.581910 5.305512 5.861630 14.001728 4.714329 42 H 6.413336 3.228129 2.153288 12.907851 4.017075 43 H 3.359356 7.332402 8.683962 7.746091 5.836168 44 H 7.100659 2.103225 2.150503 11.919355 4.961067 45 H 4.111276 8.209257 9.820632 5.633535 7.105776 46 H 2.449959 5.903271 8.063221 5.652172 4.887360 47 H 5.847371 9.634421 11.394779 3.494535 8.903750 48 H 4.845004 7.779891 9.937657 3.494976 7.277143 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585569 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688189 8.337505 6.627282 4.732190 27 C 5.224456 5.883574 7.089627 5.357438 4.124226 28 C 7.366640 7.826868 9.445989 7.699118 5.980001 29 C 6.587399 7.148808 8.359950 6.632384 5.509919 30 C 7.549444 8.033868 9.461539 7.706463 6.310485 31 C 8.923873 9.358638 10.762269 9.011568 7.720851 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944150 6.408331 5.626686 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831448 8.593228 6.950182 4.863821 46 H 4.571833 5.323575 6.260960 4.575032 3.717458 47 H 8.306026 8.709647 10.421901 8.682949 6.876285 48 H 7.049859 7.605319 8.620275 6.948008 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828979 4.544743 4.997705 22 C 6.662968 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251661 5.585756 5.076142 26 C 9.126868 9.157734 2.511187 10.493892 10.524527 27 C 8.144108 7.609794 2.482893 9.442474 8.977618 28 C 10.326905 10.156531 3.780587 11.685776 11.535623 29 C 9.465707 8.779341 3.762906 10.747291 10.136993 30 C 10.484846 9.992760 4.273870 11.806904 11.365617 31 C 11.831715 11.212114 5.702387 13.139234 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116344 35 H 4.550025 3.846058 4.098696 5.568036 4.993856 36 H 3.346537 3.010269 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716396 4.803313 7.103965 4.406802 5.371746 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954051 6.368647 5.532804 45 H 9.238814 9.539193 2.745819 10.610360 10.881970 46 H 7.395868 6.665368 2.671191 8.646751 8.018296 47 H 11.250412 11.179506 4.655670 12.619092 12.558322 48 H 9.814867 8.872285 4.630204 11.040453 10.194950 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.825999 2.538496 9.812600 0.000000 25 C 2.091106 7.662519 5.632857 7.949302 0.000000 26 C 8.828438 3.025232 11.105842 1.403814 9.022548 27 C 8.041553 3.778205 9.785978 1.403238 7.817345 28 C 9.876131 4.409237 12.213818 2.425990 9.857291 29 C 9.176619 4.960038 11.021585 2.426899 8.762293 30 C 10.039308 5.218966 12.181357 2.803782 9.743122 31 C 11.268909 6.623843 13.453285 4.232318 10.823887 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824633 6.131946 4.666662 3.871360 34 H 2.646680 4.615635 5.107841 6.067937 4.137770 35 H 6.411161 4.871912 5.726665 4.901804 6.528286 36 H 6.153647 5.781688 4.315396 6.398609 6.582581 37 H 7.009777 4.634390 5.932518 5.354975 7.593357 38 H 3.677002 5.670898 5.123913 5.636886 3.138650 39 H 4.687386 7.285909 3.372849 7.435451 4.275814 40 H 5.059320 8.515700 2.162760 9.990760 6.337129 41 H 5.779086 9.440019 2.145572 9.850987 5.538662 42 H 1.081144 6.945255 5.176475 8.215605 3.150730 43 H 7.614845 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223239 8.510750 1.081498 45 H 8.942403 2.727346 11.341564 2.165877 9.362344 46 H 7.479846 4.044896 8.891447 2.147419 7.155927 47 H 10.703494 5.067724 13.198260 3.408812 10.743219 48 H 9.534965 5.902241 11.182546 3.410022 8.901775 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707909 5.028284 6.822352 6.262784 7.067314 34 H 7.066011 6.564273 8.294464 7.870163 8.655762 35 H 6.256884 4.668162 7.194350 5.858274 7.028498 36 H 7.707898 6.349610 8.765009 7.592265 8.719510 37 H 6.543154 5.512470 7.634141 6.767574 7.736776 38 H 6.934141 5.335447 7.797970 6.410950 7.574395 39 H 8.812267 7.056617 9.703355 8.133858 9.406223 40 H 11.149392 10.263993 12.389973 11.596249 12.600453 41 H 11.223375 9.518521 12.161475 10.600351 11.882888 42 H 9.150944 8.588371 10.278327 9.779095 10.570086 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581290 8.231350 10.303975 9.056056 10.066690 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387472 3.251306 0.000000 34 H 10.019265 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744727 4.034321 2.601602 3.461029 3.493568 39 H 10.556955 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436859 41 H 13.029526 5.807203 6.601973 6.115737 5.556076 42 H 11.845448 4.914978 3.579816 2.546501 6.846852 43 H 6.634571 5.142897 4.666868 5.398419 5.927470 44 H 11.051053 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863163 7.048881 6.739100 46 H 4.596370 5.574225 4.594958 6.094876 3.779729 47 H 2.676302 8.956376 7.684089 9.112676 8.223825 48 H 2.676193 8.049181 6.786221 8.418445 6.057733 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357646 4.703173 43 H 6.815519 5.592634 6.667339 8.347186 9.355418 44 H 7.266686 8.339094 3.662640 4.659946 7.155293 45 H 8.033936 6.786125 7.429901 9.305719 11.177203 46 H 5.498514 4.863245 4.476295 6.057093 9.519903 47 H 9.759719 8.564826 8.809395 10.753049 13.285382 48 H 7.824560 7.156787 6.530020 8.121784 11.946765 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485546 7.610399 0.000000 44 H 5.806058 4.167960 9.290786 0.000000 45 H 11.653431 9.142870 2.248910 10.002700 0.000000 46 H 8.511174 8.086783 4.799164 7.546883 4.298550 47 H 13.206601 11.058707 4.699855 11.195307 2.451375 48 H 10.553491 10.223753 6.348142 9.081242 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800297183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2540 972. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000399 -0.000003155 -0.000002094 2 9 0.000000282 -0.000002298 -0.000000818 3 9 -0.000000223 0.000001447 -0.000000262 4 8 -0.000000200 0.000001520 0.000000624 5 7 0.000000085 -0.000000975 0.000002855 6 7 0.000000052 -0.000000241 -0.000001294 7 7 -0.000000281 0.000000294 0.000003940 8 7 -0.000000126 -0.000000929 0.000005214 9 7 -0.000000275 0.000002393 0.000000011 10 6 -0.000000073 0.000000063 0.000000110 11 6 0.000000074 -0.000000338 -0.000001667 12 6 0.000000077 -0.000001267 0.000001310 13 6 -0.000000120 0.000000419 -0.000000075 14 6 -0.000000032 0.000001097 -0.000002861 15 6 0.000000251 -0.000001079 -0.000001706 16 6 0.000000206 -0.000000729 -0.000000466 17 6 -0.000000167 0.000001994 0.000000446 18 6 0.000000161 -0.000001207 -0.000001517 19 6 0.000000086 -0.000000462 -0.000000472 20 6 -0.000000262 0.000002388 0.000000219 21 6 0.000000245 -0.000002066 0.000003802 22 6 0.000000427 -0.000002838 -0.000001855 23 6 -0.000000116 0.000001142 -0.000000187 24 6 0.000000089 -0.000000473 -0.000001150 25 6 -0.000000137 0.000000237 0.000005049 26 6 0.000000178 -0.000001390 -0.000001264 27 6 -0.000000115 0.000001210 -0.000000724 28 6 0.000000116 -0.000000661 -0.000000950 29 6 -0.000000233 0.000001947 -0.000000418 30 6 -0.000000089 0.000001028 -0.000000562 31 6 -0.000000202 0.000001772 -0.000000228 32 1 0.000000236 -0.000001348 -0.000002145 33 1 0.000000106 -0.000001508 0.000001436 34 1 0.000000277 -0.000002502 0.000000862 35 1 -0.000000161 0.000002076 -0.000002442 36 1 -0.000000082 0.000001589 -0.000002922 37 1 0.000000056 0.000000722 -0.000004109 38 1 -0.000000225 0.000001519 0.000001794 39 1 -0.000000384 0.000002952 0.000000644 40 1 0.000000178 -0.000001423 -0.000000851 41 1 -0.000000447 0.000003602 0.000000508 42 1 0.000000208 -0.000003017 0.000003468 43 1 0.000000520 -0.000003832 -0.000001988 44 1 -0.000000358 0.000001216 0.000006084 45 1 0.000000371 -0.000002688 -0.000001559 46 1 -0.000000197 0.000001926 -0.000000635 47 1 0.000000199 -0.000001384 -0.000001042 48 1 -0.000000372 0.000003256 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 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 0.000000026 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= -3.14D-11 DEPred=-1.08D-12 R= 2.91D+01 Trust test= 2.91D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.87196323D-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= 5.24893235D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006651 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 3.30679 0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 -0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 -0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A56 2.21209 -0.00000 0.00000 -0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A59 2.25481 0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A79 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 -0.00000 0.00000 -0.00000 -0.00000 0.00715 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 0.00000 0.00000 -0.00001 -0.00001 3.14077 D5 -2.80518 -0.00000 0.00000 0.00000 0.00000 -2.80517 D6 -0.72592 0.00000 0.00000 0.00000 0.00000 -0.72592 D7 1.39646 0.00000 0.00000 0.00000 0.00000 1.39646 D8 3.11405 -0.00000 0.00000 0.00000 0.00000 3.11405 D9 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D10 -0.98100 0.00000 0.00000 0.00000 0.00000 -0.98100 D11 1.10625 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-0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.063500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712763 2.562065 2 9 0 -3.569342 -1.145673 1.730560 3 9 0 -7.009928 -1.112713 -1.440136 4 8 0 -0.873812 0.292643 -1.257352 5 7 0 -2.132522 2.040592 0.732977 6 7 0 1.550743 -1.017054 0.228937 7 7 0 -1.825332 2.743991 -0.379367 8 7 0 -3.487031 3.761045 0.754648 9 7 0 8.663283 0.924658 -1.671469 10 6 0 -1.561677 -0.208923 -0.138303 11 6 0 -0.886411 -1.561323 0.255652 12 6 0 -1.439499 0.801503 1.027086 13 6 0 -3.038333 -0.457166 -0.476488 14 6 0 -0.805060 -2.512175 -0.941719 15 6 0 0.478811 -1.382272 0.865514 16 6 0 -3.969024 -0.908889 0.460830 17 6 0 -3.519365 -0.240536 -1.770138 18 6 0 2.652601 -0.967597 1.054387 19 6 0 -5.304032 -1.136654 0.169164 20 6 0 -4.850825 -0.454950 -2.114207 21 6 0 -3.124081 2.658705 1.393019 22 6 0 2.404560 -1.314542 2.360309 23 6 0 -5.722128 -0.899994 -1.132095 24 6 0 3.949574 -0.565404 0.490632 25 6 0 -2.667928 3.763297 -0.322943 26 6 0 5.112998 -0.515942 1.274654 27 6 0 4.036532 -0.219602 -0.866548 28 6 0 6.325385 -0.134000 0.724812 29 6 0 5.243957 0.163940 -1.428344 30 6 0 6.398386 0.209112 -0.633927 31 6 0 7.646664 0.603477 -1.205763 32 1 0 -1.526338 -2.011769 1.020317 33 1 0 -0.381719 1.026950 1.184734 34 1 0 -1.860901 0.400236 1.948549 35 1 0 -0.152386 -2.098558 -1.711891 36 1 0 -1.796687 -2.676661 -1.370912 37 1 0 -0.403229 -3.478175 -0.625069 38 1 0 -1.073590 1.247726 -1.313447 39 1 0 -2.815783 0.099124 -2.521712 40 1 0 -5.988858 -1.485916 0.932629 41 1 0 -5.210561 -0.283273 -3.122430 42 1 0 -3.537325 2.281140 2.317977 43 1 0 3.087670 -1.359772 3.196373 44 1 0 -2.682429 4.530184 -1.085381 45 1 0 5.078498 -0.778480 2.326701 46 1 0 3.139344 -0.256065 -1.473864 47 1 0 7.217735 -0.099893 1.340584 48 1 0 5.299122 0.429224 -2.478826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436872 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610036 4.273436 6.297647 0.000000 5 N 5.074735 3.634819 6.201197 2.932760 0.000000 6 N 2.562362 5.337293 8.722388 3.130947 4.813491 7 N 5.929303 4.756349 6.548239 2.772247 1.351460 8 N 7.155249 5.003505 6.401672 4.786112 2.189777 9 N 9.352503 12.864571 15.806769 9.566980 11.116478 10 C 3.860829 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369804 2.393017 3.841148 12 C 3.671481 2.970286 6.386007 2.407820 1.449870 13 C 5.017463 2.372146 4.139073 2.420147 2.919263 14 C 3.916577 4.080400 6.380228 2.823360 5.029359 15 C 1.749877 4.146303 7.840273 3.023489 4.307276 16 C 5.229551 1.352045 3.591979 3.738471 3.485146 17 C 6.259301 3.616166 3.612980 2.747031 3.659571 18 C 2.537943 6.261110 9.980390 4.400902 5.661264 19 C 6.536955 2.333921 2.345315 4.868746 4.524516 20 C 7.405387 4.111147 2.355579 4.136390 4.660832 21 C 5.958134 3.845189 6.111478 4.205523 1.341979 22 C 1.711924 6.009377 10.154640 5.139868 5.872840 23 C 7.498000 3.590214 1.341107 4.994421 5.001080 24 C 3.979020 7.642528 11.141728 5.201610 6.621317 25 C 7.071456 5.396982 6.623939 4.017139 2.090296 26 C 4.702051 8.717078 12.437506 6.550325 7.702392 27 C 4.977343 8.090235 11.097339 4.952434 6.761966 28 C 6.077178 9.997031 13.545311 7.479267 8.732990 29 C 6.294780 9.453465 12.320215 6.121512 7.912369 30 C 6.766917 10.333531 13.497411 7.299350 8.831712 31 C 8.191442 11.725200 14.758589 8.526300 10.072561 32 H 2.767057 2.329900 6.077162 3.305130 4.107512 33 H 3.269264 3.896044 7.443202 2.597142 2.072888 34 H 3.415804 2.314330 6.347021 3.356147 2.059651 35 H 4.385568 4.943081 6.933371 2.538682 5.199123 36 H 4.784614 3.886562 5.443217 3.111489 5.176062 37 H 3.822138 4.584084 7.064575 3.852311 5.940667 38 H 5.207339 4.606856 6.389667 0.977365 2.436765 39 H 6.469609 4.494351 4.497689 2.325362 3.850862 40 H 6.938579 2.570314 2.609957 5.841488 5.229479 41 H 8.361068 5.195079 2.599193 4.755795 5.453332 42 H 5.865834 3.476943 6.140084 4.881741 2.131563 43 H 2.446003 6.819843 11.113943 6.185425 6.699343 44 H 8.004538 6.397773 7.120069 4.610577 3.131596 45 H 4.432610 8.676138 12.666129 7.030131 7.904805 46 H 4.910269 7.487737 10.185416 4.056276 6.159330 47 H 6.775014 10.844665 14.532192 8.507437 9.611356 48 H 7.118724 9.942278 12.448662 6.294106 8.254788 6 7 8 9 10 6 N 0.000000 7 N 5.090518 0.000000 8 N 6.963172 2.254247 0.000000 9 N 7.613804 10.723364 12.710675 0.000000 10 C 3.236526 2.974446 4.501666 10.401221 0.000000 11 C 2.497332 4.452028 5.944730 10.054380 1.562104 12 C 3.589671 2.429041 3.609086 10.457704 1.547261 13 C 4.676614 3.424648 4.417050 11.843362 1.535092 14 C 3.025828 5.383724 7.030215 10.099202 2.554001 15 C 1.299097 4.887213 6.495683 8.873770 2.558903 16 C 5.525695 4.317972 4.703927 12.941552 2.577641 17 C 5.505023 3.702890 4.731621 12.238640 2.548809 18 C 1.377644 5.990278 7.755320 6.865801 4.445024 19 C 6.856079 5.240386 5.256590 14.238076 3.867873 20 C 6.840056 4.732494 5.278719 13.591558 3.844895 21 C 6.059725 2.198948 1.324540 12.302030 3.606846 22 C 2.315221 6.470665 7.940439 7.774372 4.816273 23 C 7.400052 5.387972 5.502794 14.510697 4.332961 24 C 2.454966 6.712565 8.607610 5.395741 5.558464 25 C 6.399493 1.323683 1.353564 11.758942 4.127519 26 C 3.746237 7.842409 9.618915 4.833166 6.829494 27 C 2.831106 6.586477 8.664746 4.833638 5.645387 28 C 4.880868 8.714140 10.557261 3.511223 7.934502 29 C 4.216771 7.598149 9.691995 3.511351 6.936850 30 C 5.074215 8.609295 10.595558 2.591960 7.986426 31 C 6.468750 9.745945 11.737658 1.163423 9.305536 32 H 3.329289 4.966465 6.102482 10.940598 2.143339 33 H 2.970844 2.734714 4.159713 9.485801 2.161043 34 H 4.074934 3.303581 3.919788 11.141723 2.194438 35 H 2.799485 5.293832 7.179041 9.319736 2.834255 36 H 4.064370 5.510668 6.987083 11.066653 2.768445 37 H 3.256448 6.387339 7.988727 10.133190 3.502421 38 H 3.794114 1.917402 4.051973 9.748807 1.934172 39 H 5.280007 3.544849 4.959311 11.540077 2.710777 40 H 7.586871 6.078519 5.815618 15.075723 4.730490 41 H 7.581909 5.305516 5.861637 14.001712 4.714329 42 H 6.413315 3.228129 2.153288 12.907771 4.017077 43 H 3.359356 7.332419 8.683978 7.746093 5.836175 44 H 7.100636 2.103225 2.150503 11.919249 4.961066 45 H 4.111275 8.209353 9.820740 5.633535 7.105812 46 H 2.449957 5.903072 8.063019 5.652173 4.887284 47 H 5.847370 9.634467 11.394831 3.494535 8.903767 48 H 4.845002 7.779700 9.937448 3.494976 7.277077 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527045 2.530070 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911166 3.876479 2.488191 0.000000 16 C 3.157573 3.105573 1.395996 3.814229 4.491224 17 C 3.575017 3.638152 1.397086 3.635117 4.922969 18 C 3.676289 4.458222 5.915307 4.280839 2.221034 19 C 4.438828 4.407618 2.451930 4.833929 5.829794 20 C 4.749407 4.804533 2.442796 4.687763 6.176056 21 C 4.910132 2.533954 3.634702 6.129181 5.439539 22 C 3.914202 4.586057 6.197386 4.758085 2.438752 23 C 5.074185 5.089014 2.797976 5.178120 6.532585 24 C 4.943058 5.585546 7.055344 5.333675 3.585249 25 C 5.644479 3.479058 4.239468 6.575311 6.147461 26 C 6.174472 6.688211 8.337515 6.627267 4.732190 27 C 5.224454 5.883487 7.089591 5.357477 4.124224 28 C 7.366638 7.826874 9.445992 7.699109 5.980001 29 C 6.587397 7.148721 8.359912 6.632421 5.509916 30 C 7.549442 8.033825 9.461521 7.706477 6.310484 31 C 8.923871 9.358589 10.762247 9.011584 7.720849 32 H 1.094130 2.814620 2.635023 2.149473 2.107332 33 H 2.795901 1.092967 3.466967 4.150474 2.578132 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191540 3.542468 1.090976 2.748543 36 H 2.172163 4.239765 2.695893 1.092971 3.443099 37 H 2.164130 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787763 3.751628 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147713 5.092924 3.427759 5.606973 6.468847 41 H 5.634103 5.711053 3.427801 5.397402 7.034234 42 H 5.103435 2.873430 3.944154 6.408336 5.626685 43 H 4.947907 5.465544 7.199480 5.796998 3.498508 44 H 6.490802 4.462114 5.036972 7.289718 6.982590 45 H 6.362565 6.831518 8.593257 6.950146 4.863822 46 H 4.571830 5.323439 6.260902 4.575099 3.717455 47 H 8.306024 8.709678 10.421915 8.682929 6.876284 48 H 7.049857 7.605198 8.620221 6.948062 6.140158 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648434 6.826399 0.000000 19 C 1.385349 2.783694 8.007509 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782939 4.308992 6.828967 4.544750 4.997711 22 C 6.662969 7.301162 1.373800 8.015931 8.567427 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926100 7.810356 1.470278 9.276793 9.178475 25 C 4.912888 4.341659 7.251650 5.585762 5.076147 26 C 9.126875 9.157745 2.511188 10.493898 10.524536 27 C 8.144076 7.609763 2.482892 9.442447 8.977592 28 C 10.326906 10.156536 3.780588 11.685777 11.535627 29 C 9.465673 8.779308 3.762905 10.747262 10.136965 30 C 10.484828 9.992745 4.273869 11.806889 11.365604 31 C 11.831695 11.212095 5.702387 13.139216 12.575085 32 H 2.737899 3.859542 4.307550 3.970045 4.827126 33 H 4.140080 4.492506 3.633498 5.471903 5.749082 34 H 2.893319 4.121859 4.800228 4.169339 5.116343 35 H 4.550029 3.846061 4.098697 5.568041 4.993860 36 H 3.346543 3.010267 5.347816 4.128550 3.849188 37 H 4.527174 4.637218 4.296705 5.489207 5.580191 38 H 4.022759 2.899191 4.939514 5.077405 4.219932 39 H 3.352851 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657846 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716402 4.803318 7.103952 4.406809 5.371753 43 H 7.581782 8.340973 2.220627 8.923813 9.593782 44 H 5.799104 4.891741 7.954040 6.368653 5.532810 45 H 9.238839 9.539221 2.745820 10.610381 10.881994 46 H 7.395818 6.665315 2.671189 8.646708 8.018253 47 H 11.250423 11.179521 4.655670 12.619102 12.558335 48 H 9.814819 8.872234 4.630203 11.040412 10.194908 21 22 23 24 25 21 C 0.000000 22 C 6.876642 0.000000 23 C 5.078423 8.855043 0.000000 24 C 7.825967 2.538497 9.812594 0.000000 25 C 2.091106 7.662534 5.632863 7.949269 0.000000 26 C 8.828469 3.025235 11.105849 1.403814 9.022584 27 C 8.041434 3.778205 9.785954 1.403238 7.817210 28 C 9.876138 4.409239 12.213820 2.425990 9.857301 29 C 9.176492 4.960038 11.021558 2.426899 8.762146 30 C 10.039243 5.218967 12.181344 2.803782 9.743048 31 C 11.268832 6.623844 13.453269 4.232318 10.823800 32 H 4.950254 4.211136 4.844954 5.688422 6.038126 33 H 3.197898 3.824646 6.131947 4.666634 3.871361 34 H 2.646681 4.615644 5.107840 6.067915 4.137771 35 H 6.411161 4.871906 5.726670 4.901810 6.528283 36 H 6.153651 5.781683 4.315399 6.398614 6.582581 37 H 7.009779 4.634379 5.932519 5.354990 7.593356 38 H 3.677000 5.670911 5.123914 5.636871 3.138648 39 H 4.687389 7.285915 3.372849 7.435447 4.275817 40 H 5.059327 8.515698 2.162760 9.990752 6.337135 41 H 5.779092 9.440022 2.145572 9.850984 5.538668 42 H 1.081144 6.945266 5.176483 8.215574 3.150730 43 H 7.614859 1.080596 9.826473 2.948717 8.471028 44 H 3.136871 8.480039 6.223245 8.510717 1.081498 45 H 8.942500 2.727350 11.341585 2.165877 9.362450 46 H 7.479665 4.044894 8.891408 2.147419 7.155717 47 H 10.703539 5.067727 13.198270 3.408811 10.743271 48 H 9.534785 5.902240 11.182507 3.410022 8.901560 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810504 6.141469 8.078544 7.521073 8.394646 33 H 5.707935 5.028180 6.822359 6.262683 7.067264 34 H 7.066031 6.564197 8.294469 7.870086 8.655723 35 H 6.256867 4.668202 7.194339 5.858311 7.028511 36 H 7.707884 6.349643 8.765000 7.592297 8.719522 37 H 6.543128 5.512539 7.634129 6.767641 7.736804 38 H 6.934167 5.335364 7.797980 6.410865 7.574358 39 H 8.812280 7.056584 9.703361 8.133823 9.406208 40 H 11.149397 10.263968 12.389973 11.596222 12.600438 41 H 11.223385 9.518497 12.161480 10.600325 11.882877 42 H 9.150972 8.588260 10.278332 9.778976 10.570023 43 H 2.916677 4.325234 4.253695 5.325343 5.300324 44 H 9.581328 8.231208 10.303986 9.055900 10.066612 45 H 1.084859 3.405125 2.129819 3.875035 3.388623 46 H 3.393700 1.084025 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387416 3.251307 0.000000 34 H 10.019221 2.606015 1.778809 0.000000 35 H 8.269361 3.059450 4.267532 4.749928 0.000000 36 H 9.998173 2.496627 4.717012 4.526615 1.776006 37 H 9.044217 2.473664 4.855100 4.877539 1.774105 38 H 8.744683 4.034321 2.601603 3.461029 3.493565 39 H 10.556936 4.320244 4.530262 4.581015 3.546732 40 H 13.959432 4.494252 6.149639 4.650773 6.436865 41 H 13.029512 5.807198 6.601974 6.115736 5.556080 42 H 11.845375 4.914984 3.579815 2.546503 6.846854 43 H 6.634574 5.142897 4.666882 5.398430 5.927463 44 H 11.050959 6.969051 4.766481 5.190001 7.122771 45 H 4.580784 6.844816 5.863245 7.048946 6.739064 46 H 4.596371 5.574228 4.594797 6.094759 3.779804 47 H 2.676302 8.956374 7.684124 9.112704 8.223803 48 H 2.676193 8.049184 6.786082 8.418339 6.057789 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990864 4.822592 0.000000 39 H 3.172993 4.713252 2.411313 0.000000 40 H 4.929349 6.131457 6.056197 4.951083 0.000000 41 H 4.522241 6.289249 4.767695 2.498410 4.300651 42 H 6.420088 7.187057 4.508346 5.357649 4.703182 43 H 6.815514 5.592622 6.667354 8.347193 9.355416 44 H 7.266684 8.339092 3.662637 4.659949 7.155299 45 H 8.033904 6.786062 7.429965 9.305750 11.177222 46 H 5.498571 4.863360 4.476151 6.057036 9.519864 47 H 9.759700 8.564793 8.809428 10.753065 13.285390 48 H 7.824609 7.156885 6.529894 8.121730 11.946727 41 42 43 44 45 41 H 0.000000 42 H 6.242913 0.000000 43 H 10.485550 7.610412 0.000000 44 H 5.806065 4.167960 9.290804 0.000000 45 H 11.653455 9.142962 2.248917 10.002810 0.000000 46 H 8.511135 8.086617 4.799162 7.546664 4.298550 47 H 13.206614 11.058748 4.699860 11.195363 2.451375 48 H 10.553451 10.223586 6.348142 9.081009 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741612 0.0622696 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1809186108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3416 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000457 -0.000003160 -0.000002103 2 9 0.000000299 -0.000002305 -0.000000732 3 9 -0.000000114 0.000001469 -0.000000241 4 8 -0.000000196 0.000001455 0.000000576 5 7 -0.000000156 -0.000000919 0.000003025 6 7 0.000000085 -0.000000287 -0.000001403 7 7 -0.000000047 0.000000406 0.000003624 8 7 -0.000000064 -0.000001277 0.000005422 9 7 -0.000000274 0.000002381 0.000000014 10 6 0.000000024 0.000000095 0.000000077 11 6 0.000000099 -0.000000403 -0.000001681 12 6 0.000000141 -0.000001416 0.000001306 13 6 -0.000000011 0.000000447 0.000000014 14 6 -0.000000023 0.000001098 -0.000002879 15 6 0.000000136 -0.000001047 -0.000001655 16 6 0.000000024 -0.000000769 -0.000000451 17 6 -0.000000288 0.000002026 0.000000261 18 6 0.000000196 -0.000001187 -0.000001430 19 6 0.000000061 -0.000000453 -0.000000550 20 6 -0.000000294 0.000002374 0.000000263 21 6 0.000000020 -0.000001814 0.000003885 22 6 0.000000379 -0.000002844 -0.000001798 23 6 -0.000000139 0.000001118 -0.000000145 24 6 0.000000101 -0.000000447 -0.000001145 25 6 -0.000000147 0.000000258 0.000005071 26 6 0.000000238 -0.000001375 -0.000001214 27 6 -0.000000109 0.000001194 -0.000000753 28 6 0.000000099 -0.000000634 -0.000000947 29 6 -0.000000184 0.000001917 -0.000000437 30 6 -0.000000103 0.000001027 -0.000000563 31 6 -0.000000231 0.000001769 -0.000000231 32 1 0.000000240 -0.000001343 -0.000002137 33 1 0.000000143 -0.000001501 0.000001437 34 1 0.000000258 -0.000002493 0.000000871 35 1 -0.000000166 0.000002072 -0.000002438 36 1 -0.000000081 0.000001587 -0.000002918 37 1 0.000000049 0.000000734 -0.000004108 38 1 -0.000000254 0.000001576 0.000001811 39 1 -0.000000354 0.000002979 0.000000639 40 1 0.000000208 -0.000001421 -0.000000862 41 1 -0.000000437 0.000003608 0.000000515 42 1 0.000000268 -0.000002998 0.000003361 43 1 0.000000515 -0.000003828 -0.000002004 44 1 -0.000000341 0.000001216 0.000006060 45 1 0.000000358 -0.000002652 -0.000001589 46 1 -0.000000203 0.000001900 -0.000000666 47 1 0.000000191 -0.000001361 -0.000001033 48 1 -0.000000374 0.000003229 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000042 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= 7.32D-11 DEPred=-1.06D-11 R=-6.88D+00 Trust test=-6.88D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.95860839D-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: 0.24696 0.75304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004896 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.063281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712744 2.562058 2 9 0 -3.569343 -1.145694 1.730549 3 9 0 -7.009924 -1.112714 -1.440152 4 8 0 -0.873815 0.292667 -1.257342 5 7 0 -2.132539 2.040588 0.733003 6 7 0 1.550748 -1.017050 0.228928 7 7 0 -1.825351 2.744002 -0.379333 8 7 0 -3.487058 3.761033 0.754690 9 7 0 8.663305 0.924602 -1.671478 10 6 0 -1.561679 -0.208914 -0.138300 11 6 0 -0.886408 -1.561315 0.255642 12 6 0 -1.439509 0.801500 1.027100 13 6 0 -3.038334 -0.457160 -0.476491 14 6 0 -0.805053 -2.512156 -0.941738 15 6 0 0.478814 -1.382264 0.865504 16 6 0 -3.969024 -0.908898 0.460821 17 6 0 -3.519364 -0.240518 -1.770139 18 6 0 2.652604 -0.967587 1.054380 19 6 0 -5.304030 -1.136665 0.169150 20 6 0 -4.850823 -0.454933 -2.114212 21 6 0 -3.124102 2.658687 1.393050 22 6 0 2.404560 -1.314523 2.360303 23 6 0 -5.722125 -0.899992 -1.132107 24 6 0 3.949579 -0.565402 0.490625 25 6 0 -2.667953 3.763302 -0.322899 26 6 0 5.112986 -0.515862 1.274668 27 6 0 4.036559 -0.219690 -0.866576 28 6 0 6.325377 -0.133935 0.724827 29 6 0 5.243989 0.163836 -1.428373 30 6 0 6.398401 0.209085 -0.633935 31 6 0 7.646683 0.603434 -1.205771 32 1 0 -1.526332 -2.011771 1.020303 33 1 0 -0.381730 1.026952 1.184751 34 1 0 -1.860909 0.400221 1.948558 35 1 0 -0.152381 -2.098529 -1.711907 36 1 0 -1.796679 -2.676643 -1.370932 37 1 0 -0.403218 -3.478157 -0.625097 38 1 0 -1.073597 1.247750 -1.313429 39 1 0 -2.815783 0.099154 -2.521708 40 1 0 -5.988856 -1.485939 0.932610 41 1 0 -5.210559 -0.283247 -3.122434 42 1 0 -3.537345 2.281110 2.318003 43 1 0 3.087669 -1.359754 3.196368 44 1 0 -2.682457 4.530197 -1.085328 45 1 0 5.078468 -0.778322 2.326735 46 1 0 3.139385 -0.256212 -1.473909 47 1 0 7.217712 -0.099765 1.340616 48 1 0 5.299171 0.429049 -2.478873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610025 4.273436 6.297647 0.000000 5 N 5.074715 3.634818 6.201194 2.932761 0.000000 6 N 2.562362 5.337298 8.722390 3.130952 4.813506 7 N 5.929284 4.756348 6.548236 2.772249 1.351460 8 N 7.155228 5.003503 6.401666 4.786113 2.189777 9 N 9.352503 12.864588 15.806780 9.567001 11.116528 10 C 3.860820 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671463 2.970286 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420147 2.919262 14 C 3.916586 4.080397 6.380226 2.823361 5.029360 15 C 1.749877 4.146305 7.840274 3.023487 4.307277 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261114 9.980391 4.400901 5.661271 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958114 3.845187 6.111474 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139860 5.872831 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642535 11.141731 5.201615 6.621336 25 C 7.071436 5.396980 6.623934 4.017141 2.090296 26 C 4.702049 8.717073 12.437501 6.550311 7.702368 27 C 4.977344 8.090259 11.097355 4.952472 6.762047 28 C 6.077177 9.997030 13.545309 7.479260 8.732980 29 C 6.294781 9.453491 12.320232 6.121550 7.912453 30 C 6.766916 10.333544 13.497419 7.299366 8.831752 31 C 8.191442 11.725215 14.758599 8.526319 10.072608 32 H 2.767058 2.329900 6.077165 3.305130 4.107511 33 H 3.269243 3.896045 7.443201 2.597141 2.072888 34 H 3.415787 2.314331 6.347021 3.356147 2.059651 35 H 4.385575 4.943079 6.933367 2.538684 5.199125 36 H 4.784620 3.886557 5.443215 3.111492 5.176061 37 H 3.822153 4.584081 7.064574 3.852312 5.940668 38 H 5.207325 4.606856 6.389666 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850861 40 H 6.938579 2.570314 2.609957 5.841488 5.229477 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865813 3.476940 6.140079 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185417 6.699333 44 H 8.004519 6.397771 7.120065 4.610579 3.131596 45 H 4.432607 8.676119 12.666115 7.030099 7.904736 46 H 4.910272 7.487775 10.185441 4.056346 6.159459 47 H 6.775013 10.844657 14.532184 8.507420 9.611321 48 H 7.118725 9.942314 12.448687 6.294163 8.254909 6 7 8 9 10 6 N 0.000000 7 N 5.090533 0.000000 8 N 6.963188 2.254247 0.000000 9 N 7.613805 10.723421 12.710742 0.000000 10 C 3.236532 2.974446 4.501665 10.401241 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589684 2.429041 3.609086 10.457740 1.547261 13 C 4.676619 3.424647 4.417048 11.843379 1.535092 14 C 3.025822 5.383726 7.030215 10.099190 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525700 4.317971 4.703924 12.941568 2.577641 17 C 5.505026 3.702889 4.731619 12.238655 2.548809 18 C 1.377645 5.990284 7.755327 6.865801 4.445025 19 C 6.856082 5.240384 5.256586 14.238090 3.867873 20 C 6.840058 4.732491 5.278715 13.591571 3.844895 21 C 6.059740 2.198949 1.324540 12.302088 3.606846 22 C 2.315221 6.470655 7.940430 7.774371 4.816269 23 C 7.400054 5.387970 5.502789 14.510709 4.332961 24 C 2.454967 6.712585 8.607633 5.395741 5.558471 25 C 6.399508 1.323683 1.353564 11.759009 4.127519 26 C 3.746238 7.842381 9.618886 4.833165 6.829484 27 C 2.831107 6.586567 8.664841 4.833638 5.645421 28 C 4.880869 8.714129 10.557250 3.511223 7.934498 29 C 4.216772 7.598244 9.692098 3.511351 6.936884 30 C 5.074217 8.609338 10.595608 2.591960 7.986441 31 C 6.468752 9.745997 11.737718 1.163423 9.305554 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970861 2.734714 4.159713 9.485842 2.161044 34 H 4.074947 3.303581 3.919787 11.141756 2.194438 35 H 2.799480 5.293835 7.179041 9.319726 2.834256 36 H 4.064366 5.510669 6.987082 11.066642 2.768446 37 H 3.256438 6.387340 7.988726 10.133165 3.502421 38 H 3.794123 1.917404 4.051975 9.748841 1.934172 39 H 5.280010 3.544848 4.959309 11.540092 2.710778 40 H 7.586874 6.078517 5.815614 15.075736 4.730490 41 H 7.581910 5.305513 5.861633 14.001724 4.714329 42 H 6.413329 3.228129 2.153288 12.907826 4.017076 43 H 3.359356 7.332408 8.683967 7.746091 5.836170 44 H 7.100651 2.103225 2.150503 11.919322 4.961067 45 H 4.111276 8.209279 9.820656 5.633535 7.105784 46 H 2.449959 5.903218 8.063166 5.652172 4.887340 47 H 5.847371 9.634429 11.394787 3.494535 8.903753 48 H 4.845004 7.779839 9.937599 3.494976 7.277125 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638151 1.397086 3.635117 4.922969 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586049 6.197384 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585561 7.055349 5.333671 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147461 26 C 6.174472 6.688192 8.337507 6.627279 4.732190 27 C 5.224455 5.883549 7.089617 5.357449 4.124225 28 C 7.366640 7.826867 9.445989 7.699117 5.980001 29 C 6.587398 7.148783 8.359940 6.632395 5.509918 30 C 7.549443 8.033854 9.461534 7.706467 6.310485 31 C 8.923873 9.358623 10.762262 9.011573 7.720850 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634104 5.711052 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944152 6.408333 5.626686 43 H 4.947907 5.465535 7.199477 5.797002 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362566 6.831464 8.593235 6.950173 4.863821 46 H 4.571832 5.323539 6.260945 4.575050 3.717457 47 H 8.306025 8.709652 10.421904 8.682945 6.876285 48 H 7.049859 7.605286 8.620260 6.948023 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783694 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308989 6.828974 4.544746 4.997708 22 C 6.662968 7.301159 1.373800 8.015931 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810360 1.470278 9.276798 9.178478 25 C 4.912886 4.341656 7.251657 5.585758 5.076144 26 C 9.126869 9.157737 2.511187 10.493893 10.524529 27 C 8.144100 7.609786 2.482893 9.442467 8.977611 28 C 10.326904 10.156532 3.780587 11.685775 11.535624 29 C 9.465698 8.779332 3.762906 10.747283 10.136986 30 C 10.484840 9.992756 4.273869 11.806900 11.365613 31 C 11.831709 11.212109 5.702387 13.139229 12.575097 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492506 3.633506 5.471903 5.749081 34 H 2.893320 4.121860 4.800235 4.169340 5.116344 35 H 4.550026 3.846059 4.098697 5.568038 4.993857 36 H 3.346539 3.010268 5.347816 4.128546 3.849188 37 H 4.527172 4.637219 4.296702 5.489205 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716399 4.803315 7.103960 4.406805 5.371749 43 H 7.581781 8.340969 2.220628 8.923813 9.593780 44 H 5.799102 4.891738 7.954047 6.368649 5.532806 45 H 9.238820 9.539199 2.745819 10.610365 10.881976 46 H 7.395855 6.665354 2.671191 8.646740 8.018285 47 H 11.250414 11.179509 4.655670 12.619094 12.558325 48 H 9.814854 8.872271 4.630204 11.040443 10.194939 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078419 8.855043 0.000000 24 C 7.825988 2.538496 9.812598 0.000000 25 C 2.091106 7.662523 5.632859 7.949291 0.000000 26 C 8.828443 3.025233 11.105843 1.403814 9.022553 27 C 8.041519 3.778205 9.785972 1.403238 7.817307 28 C 9.876128 4.409238 12.213818 2.425990 9.857289 29 C 9.176582 4.960038 11.021578 2.426899 8.762252 30 C 10.039287 5.218966 12.181354 2.803782 9.743098 31 C 11.268884 6.623844 13.453280 4.232318 10.823860 32 H 4.950252 4.211136 4.844957 5.688422 6.038125 33 H 3.197898 3.824636 6.131946 4.666653 3.871360 34 H 2.646680 4.615638 5.107841 6.067930 4.137771 35 H 6.411161 4.871910 5.726667 4.901806 6.528285 36 H 6.153649 5.781686 4.315397 6.398611 6.582581 37 H 7.009778 4.634387 5.932518 5.354980 7.593357 38 H 3.677002 5.670902 5.123913 5.636881 3.138650 39 H 4.687387 7.285911 3.372849 7.435450 4.275815 40 H 5.059323 8.515699 2.162761 9.990758 6.337131 41 H 5.779089 9.440020 2.145572 9.850986 5.538664 42 H 1.081144 6.945258 5.176479 8.215594 3.150730 43 H 7.614849 1.080596 9.826472 2.948716 8.471016 44 H 3.136871 8.480029 6.223241 8.510739 1.081498 45 H 8.942424 2.727347 11.341569 2.165877 9.362368 46 H 7.479797 4.044896 8.891437 2.147419 7.155871 47 H 10.703501 5.067725 13.198262 3.408812 10.743228 48 H 9.534915 5.902241 11.182536 3.410022 8.901715 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707913 5.028255 6.822351 6.262756 7.067298 34 H 7.066014 6.564252 8.294463 7.870141 8.655750 35 H 6.256881 4.668173 7.194348 5.858285 7.028503 36 H 7.707895 6.349619 8.765008 7.592275 8.719514 37 H 6.543149 5.512489 7.634140 6.767593 7.736785 38 H 6.934146 5.335425 7.797971 6.410927 7.574384 39 H 8.812270 7.056608 9.703356 8.133849 9.406219 40 H 11.149392 10.263986 12.389973 11.596242 12.600449 41 H 11.223377 9.518515 12.161476 10.600344 11.882885 42 H 9.150947 8.588340 10.278324 9.779060 10.570065 43 H 2.916674 4.325234 4.253692 5.325342 5.300323 44 H 9.581296 8.231310 10.303973 9.056012 10.066665 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387454 3.251306 0.000000 34 H 10.019251 2.606013 1.778809 0.000000 35 H 8.269352 3.059450 4.267536 4.749929 0.000000 36 H 9.998163 2.496627 4.717013 4.526613 1.776005 37 H 9.044195 2.473664 4.855102 4.877538 1.774104 38 H 8.744714 4.034321 2.601602 3.461029 3.493567 39 H 10.556949 4.320247 4.530261 4.581015 3.546731 40 H 13.959444 4.494254 6.149639 4.650774 6.436861 41 H 13.029523 5.807202 6.601973 6.115737 5.556077 42 H 11.845424 4.914980 3.579815 2.546502 6.846853 43 H 6.634572 5.142897 4.666872 5.398423 5.927468 44 H 11.051023 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863182 7.048896 6.739091 46 H 4.596371 5.574226 4.594915 6.094844 3.779749 47 H 2.676302 8.956376 7.684095 9.112681 8.223821 48 H 2.676193 8.049181 6.786183 8.418416 6.057748 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411311 0.000000 40 H 4.929344 6.131455 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420083 7.187054 4.508346 5.357647 4.703178 43 H 6.815518 5.592630 6.667344 8.347188 9.355417 44 H 7.266685 8.339094 3.662639 4.659947 7.155295 45 H 8.033928 6.786110 7.429916 9.305727 11.177207 46 H 5.498529 4.863275 4.476257 6.057078 9.519893 47 H 9.759715 8.564819 8.809402 10.753053 13.285383 48 H 7.824573 7.156814 6.529986 8.121770 11.946755 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485547 7.610403 0.000000 44 H 5.806061 4.167960 9.290791 0.000000 45 H 11.653437 9.142890 2.248912 10.002725 0.000000 46 H 8.511165 8.086738 4.799163 7.546824 4.298550 47 H 13.206604 11.058713 4.699856 11.195317 2.451375 48 H 10.553481 10.223707 6.348142 9.081178 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741619 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802900606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2788 2607. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000490 -0.000003140 -0.000002083 2 9 0.000000306 -0.000002305 -0.000000770 3 9 -0.000000079 0.000001471 -0.000000224 4 8 -0.000000167 0.000001442 0.000000564 5 7 0.000000311 -0.000001348 0.000002870 6 7 0.000000168 -0.000000215 -0.000001403 7 7 -0.000000155 0.000000518 0.000003587 8 7 0.000000225 -0.000001089 0.000004869 9 7 -0.000000307 0.000002390 0.000000028 10 6 0.000000094 0.000000099 0.000000037 11 6 0.000000112 -0.000000385 -0.000001682 12 6 0.000000119 -0.000001394 0.000001292 13 6 0.000000056 0.000000477 0.000000037 14 6 -0.000000033 0.000001089 -0.000002861 15 6 0.000000127 -0.000001078 -0.000001616 16 6 -0.000000016 -0.000000819 -0.000000252 17 6 -0.000000394 0.000002022 0.000000108 18 6 0.000000184 -0.000001245 -0.000001329 19 6 0.000000026 -0.000000439 -0.000000597 20 6 -0.000000320 0.000002351 0.000000319 21 6 -0.000000205 -0.000001502 0.000003852 22 6 0.000000397 -0.000002815 -0.000001925 23 6 -0.000000112 0.000001149 -0.000000229 24 6 0.000000072 -0.000000484 -0.000001104 25 6 -0.000000521 0.000000295 0.000005526 26 6 0.000000196 -0.000001394 -0.000001282 27 6 -0.000000160 0.000001204 -0.000000691 28 6 0.000000087 -0.000000704 -0.000000861 29 6 -0.000000290 0.000001976 -0.000000509 30 6 -0.000000143 0.000000993 -0.000000457 31 6 -0.000000012 0.000001827 -0.000000330 32 1 0.000000197 -0.000001350 -0.000002125 33 1 0.000000165 -0.000001493 0.000001433 34 1 0.000000221 -0.000002528 0.000000927 35 1 -0.000000146 0.000002093 -0.000002456 36 1 -0.000000114 0.000001587 -0.000002931 37 1 0.000000053 0.000000729 -0.000004098 38 1 -0.000000275 0.000001578 0.000001844 39 1 -0.000000334 0.000002969 0.000000643 40 1 0.000000206 -0.000001416 -0.000000851 41 1 -0.000000415 0.000003600 0.000000540 42 1 0.000000213 -0.000003109 0.000003550 43 1 0.000000476 -0.000003831 -0.000002042 44 1 -0.000000307 0.000001099 0.000006129 45 1 0.000000372 -0.000002701 -0.000001592 46 1 -0.000000205 0.000001945 -0.000000657 47 1 0.000000207 -0.000001396 -0.000001060 48 1 -0.000000366 0.000003280 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006129 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000059 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= -4.87D-11 DEPred=-4.06D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.43014796D-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: 0.50167 0.49833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002315 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 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D98 -0.00226 -0.00000 -0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 0.00000 0.00000 3.13790 D101 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14122 D102 0.00153 0.00000 0.00000 -0.00000 0.00000 0.00154 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14033 D105 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D111 3.14020 0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000023 0.000004 NO Predicted change in Energy=-2.117681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712749 2.562062 2 9 0 -3.569343 -1.145684 1.730554 3 9 0 -7.009925 -1.112715 -1.440145 4 8 0 -0.873813 0.292657 -1.257347 5 7 0 -2.132533 2.040590 0.732991 6 7 0 1.550747 -1.017051 0.228932 7 7 0 -1.825343 2.743998 -0.379348 8 7 0 -3.487049 3.761037 0.754670 9 7 0 8.663296 0.924624 -1.671476 10 6 0 -1.561678 -0.208918 -0.138301 11 6 0 -0.886409 -1.561318 0.255647 12 6 0 -1.439505 0.801501 1.027094 13 6 0 -3.038333 -0.457163 -0.476490 14 6 0 -0.805055 -2.512164 -0.941729 15 6 0 0.478813 -1.382266 0.865509 16 6 0 -3.969024 -0.908894 0.460825 17 6 0 -3.519364 -0.240526 -1.770139 18 6 0 2.652603 -0.967590 1.054384 19 6 0 -5.304031 -1.136661 0.169156 20 6 0 -4.850823 -0.454941 -2.114210 21 6 0 -3.124095 2.658694 1.393035 22 6 0 2.404560 -1.314528 2.360307 23 6 0 -5.722126 -0.899994 -1.132102 24 6 0 3.949577 -0.565403 0.490628 25 6 0 -2.667943 3.763300 -0.322918 26 6 0 5.112993 -0.515902 1.274661 27 6 0 4.036547 -0.219647 -0.866563 28 6 0 6.325382 -0.133969 0.724819 29 6 0 5.243975 0.163885 -1.428360 30 6 0 6.398395 0.209096 -0.633932 31 6 0 7.646675 0.603451 -1.205769 32 1 0 -1.526334 -2.011769 1.020310 33 1 0 -0.381726 1.026952 1.184744 34 1 0 -1.860906 0.400228 1.948554 35 1 0 -0.152382 -2.098542 -1.711899 36 1 0 -1.796682 -2.676651 -1.370922 37 1 0 -0.403222 -3.478164 -0.625083 38 1 0 -1.073594 1.247740 -1.313437 39 1 0 -2.815783 0.099141 -2.521710 40 1 0 -5.988857 -1.485929 0.932618 41 1 0 -5.210559 -0.283259 -3.122432 42 1 0 -3.537340 2.281122 2.317990 43 1 0 3.087669 -1.359757 3.196371 44 1 0 -2.682447 4.530192 -1.085351 45 1 0 5.078484 -0.778399 2.326718 46 1 0 3.139366 -0.256140 -1.473888 47 1 0 7.217725 -0.099830 1.340599 48 1 0 5.299149 0.429132 -2.478851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610029 4.273436 6.297647 0.000000 5 N 5.074723 3.634818 6.201195 2.932761 0.000000 6 N 2.562362 5.337296 8.722389 3.130951 4.813501 7 N 5.929291 4.756348 6.548238 2.772248 1.351461 8 N 7.155236 5.003502 6.401666 4.786112 2.189777 9 N 9.352503 12.864581 15.806775 9.566993 11.116509 10 C 3.860823 2.898426 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671470 2.970286 6.386006 2.407820 1.449870 13 C 5.017460 2.372146 4.139073 2.420147 2.919262 14 C 3.916583 4.080398 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229549 1.352045 3.591979 3.738472 3.485144 17 C 6.259298 3.616167 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980390 4.400902 5.661269 19 C 6.536954 2.333921 2.345315 4.868746 4.524515 20 C 7.405385 4.111147 2.355579 4.136390 4.660830 21 C 5.958122 3.845186 6.111474 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139864 5.872835 23 C 7.497999 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642533 11.141730 5.201613 6.621329 25 C 7.071444 5.396980 6.623935 4.017140 2.090296 26 C 4.702050 8.717077 12.437504 6.550319 7.702383 27 C 4.977343 8.090248 11.097347 4.952454 6.762010 28 C 6.077178 9.997032 13.545310 7.479265 8.732989 29 C 6.294780 9.453480 12.320224 6.121533 7.912416 30 C 6.766916 10.333539 13.497415 7.299359 8.831737 31 C 8.191442 11.725209 14.758594 8.526311 10.072590 32 H 2.767058 2.329901 6.077163 3.305130 4.107511 33 H 3.269251 3.896044 7.443201 2.597142 2.072888 34 H 3.415793 2.314330 6.347021 3.356147 2.059651 35 H 4.385572 4.943080 6.933369 2.538684 5.199125 36 H 4.784618 3.886559 5.443216 3.111491 5.176061 37 H 3.822148 4.584083 7.064574 3.852312 5.940668 38 H 5.207331 4.606856 6.389666 0.977365 2.436766 39 H 6.469606 4.494351 4.497689 2.325362 3.850861 40 H 6.938579 2.570314 2.609957 5.841488 5.229477 41 H 8.361067 5.195079 2.599193 4.755795 5.453331 42 H 5.865822 3.476939 6.140078 4.881741 2.131563 43 H 2.446003 6.819843 11.113943 6.185420 6.699337 44 H 8.004526 6.397771 7.120066 4.610578 3.131596 45 H 4.432608 8.676129 12.666122 7.030115 7.904772 46 H 4.910270 7.487757 10.185429 4.056313 6.159399 47 H 6.775014 10.844663 14.532189 8.507430 9.611342 48 H 7.118724 9.942298 12.448675 6.294137 8.254854 6 7 8 9 10 6 N 0.000000 7 N 5.090528 0.000000 8 N 6.963183 2.254247 0.000000 9 N 7.613804 10.723398 12.710716 0.000000 10 C 3.236530 2.974447 4.501665 10.401233 0.000000 11 C 2.497332 4.452029 5.944730 10.054381 1.562104 12 C 3.589680 2.429041 3.609086 10.457726 1.547261 13 C 4.676617 3.424648 4.417048 11.843372 1.535092 14 C 3.025824 5.383726 7.030214 10.099194 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525698 4.317971 4.703924 12.941562 2.577641 17 C 5.505025 3.702890 4.731619 12.238649 2.548810 18 C 1.377645 5.990282 7.755325 6.865801 4.445025 19 C 6.856081 5.240385 5.256586 14.238084 3.867873 20 C 6.840057 4.732493 5.278715 13.591565 3.844895 21 C 6.059735 2.198949 1.324540 12.302066 3.606846 22 C 2.315221 6.470659 7.940434 7.774372 4.816271 23 C 7.400054 5.387971 5.502789 14.510704 4.332961 24 C 2.454966 6.712577 8.607625 5.395741 5.558468 25 C 6.399503 1.323683 1.353564 11.758983 4.127519 26 C 3.746238 7.842397 9.618904 4.833166 6.829490 27 C 2.831107 6.586526 8.664799 4.833638 5.645405 28 C 4.880869 8.714137 10.557261 3.511223 7.934501 29 C 4.216771 7.598201 9.692053 3.511352 6.936868 30 C 5.074216 8.609321 10.595589 2.591960 7.986435 31 C 6.468751 9.745976 11.737695 1.163423 9.305547 32 H 3.329289 4.966465 6.102480 10.940598 2.143339 33 H 2.970855 2.734714 4.159713 9.485826 2.161044 34 H 4.074942 3.303581 3.919788 11.141743 2.194438 35 H 2.799481 5.293834 7.179041 9.319729 2.834256 36 H 4.064367 5.510669 6.987082 11.066646 2.768446 37 H 3.256442 6.387340 7.988726 10.133175 3.502421 38 H 3.794120 1.917403 4.051974 9.748827 1.934172 39 H 5.280009 3.544849 4.959309 11.540086 2.710778 40 H 7.586873 6.078518 5.815614 15.075731 4.730491 41 H 7.581910 5.305515 5.861633 14.001719 4.714329 42 H 6.413324 3.228129 2.153288 12.907806 4.017076 43 H 3.359356 7.332412 8.683971 7.746092 5.836172 44 H 7.100646 2.103225 2.150503 11.919293 4.961067 45 H 4.111276 8.209317 9.820700 5.633536 7.105799 46 H 2.449958 5.903150 8.063098 5.652173 4.887313 47 H 5.847370 9.634451 11.394814 3.494535 8.903761 48 H 4.845003 7.779775 9.937531 3.494976 7.277103 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458226 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586052 6.197385 4.758088 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943058 5.585555 7.055347 5.333672 3.585249 25 C 5.644480 3.479058 4.239467 6.575312 6.147461 26 C 6.174472 6.688204 8.337511 6.627273 4.732190 27 C 5.224455 5.883521 7.089605 5.357462 4.124224 28 C 7.366639 7.826873 9.445991 7.699112 5.980001 29 C 6.587397 7.148756 8.359927 6.632406 5.509917 30 C 7.549442 8.033843 9.461529 7.706471 6.310484 31 C 8.923872 9.358610 10.762256 9.011577 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578133 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944151 6.408333 5.626686 43 H 4.947907 5.465538 7.199478 5.797001 3.498508 44 H 6.490802 4.462114 5.036971 7.289719 6.982591 45 H 6.362565 6.831492 8.593246 6.950160 4.863821 46 H 4.571831 5.323492 6.260925 4.575073 3.717456 47 H 8.306025 8.709668 10.421911 8.682936 6.876285 48 H 7.049857 7.605246 8.620242 6.948041 6.140158 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308989 6.828973 4.544746 4.997708 22 C 6.662969 7.301161 1.373800 8.015931 8.567426 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926104 7.810359 1.470278 9.276796 9.178477 25 C 4.912887 4.341657 7.251655 5.585759 5.076145 26 C 9.126873 9.157742 2.511188 10.493897 10.524533 27 C 8.144089 7.609775 2.482893 9.442458 8.977602 28 C 10.326907 10.156535 3.780588 11.685777 11.535626 29 C 9.465687 8.779321 3.762906 10.747274 10.136976 30 C 10.484836 9.992751 4.273869 11.806895 11.365609 31 C 11.831703 11.212103 5.702387 13.139224 12.575092 32 H 2.737900 3.859544 4.307550 3.970047 4.827127 33 H 4.140080 4.492506 3.633503 5.471903 5.749081 34 H 2.893319 4.121859 4.800232 4.169339 5.116343 35 H 4.550027 3.846061 4.098697 5.568040 4.993859 36 H 3.346541 3.010268 5.347816 4.128548 3.849188 37 H 4.527173 4.637219 4.296703 5.489206 5.580191 38 H 4.022759 2.899191 4.939515 5.077405 4.219932 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803315 7.103958 4.406804 5.371748 43 H 7.581782 8.340971 2.220627 8.923813 9.593781 44 H 5.799103 4.891740 7.954045 6.368650 5.532808 45 H 9.238830 9.539210 2.745819 10.610374 10.881985 46 H 7.395837 6.665335 2.671190 8.646725 8.018270 47 H 11.250420 11.179516 4.655670 12.619099 12.558330 48 H 9.814838 8.872254 4.630204 11.040428 10.194924 21 22 23 24 25 21 C 0.000000 22 C 6.876638 0.000000 23 C 5.078419 8.855043 0.000000 24 C 7.825981 2.538497 9.812597 0.000000 25 C 2.091106 7.662528 5.632860 7.949283 0.000000 26 C 8.828459 3.025234 11.105847 1.403814 9.022571 27 C 8.041482 3.778205 9.785963 1.403238 7.817263 28 C 9.876138 4.409239 12.213820 2.425990 9.857299 29 C 9.176543 4.960038 11.021569 2.426899 8.762205 30 C 10.039271 5.218967 12.181350 2.803782 9.743079 31 C 11.268865 6.623844 13.453276 4.232318 10.823836 32 H 4.950252 4.211136 4.844955 5.688422 6.038125 33 H 3.197899 3.824640 6.131946 4.666646 3.871361 34 H 2.646680 4.615640 5.107840 6.067925 4.137771 35 H 6.411161 4.871909 5.726668 4.901807 6.528285 36 H 6.153649 5.781685 4.315398 6.398612 6.582581 37 H 7.009778 4.634384 5.932518 5.354984 7.593357 38 H 3.677001 5.670906 5.123914 5.636878 3.138649 39 H 4.687387 7.285913 3.372849 7.435449 4.275816 40 H 5.059323 8.515699 2.162760 9.990756 6.337132 41 H 5.779089 9.440021 2.145572 9.850986 5.538665 42 H 1.081144 6.945262 5.176478 8.215588 3.150730 43 H 7.614853 1.080596 9.826472 2.948716 8.471020 44 H 3.136871 8.480033 6.223243 8.510731 1.081498 45 H 8.942465 2.727348 11.341578 2.165877 9.362410 46 H 7.479736 4.044895 8.891423 2.147419 7.155799 47 H 10.703525 5.067726 13.198267 3.408812 10.743253 48 H 9.534857 5.902240 11.182522 3.410022 8.901645 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707926 5.028221 6.822358 6.262724 7.067285 34 H 7.066024 6.564227 8.294468 7.870117 8.655739 35 H 6.256874 4.668186 7.194343 5.858297 7.028505 36 H 7.707889 6.349630 8.765003 7.592285 8.719517 37 H 6.543138 5.512512 7.634133 6.767614 7.736792 38 H 6.934158 5.335397 7.797977 6.410899 7.574373 39 H 8.812275 7.056597 9.703359 8.133837 9.406214 40 H 11.149395 10.263978 12.389974 11.596233 12.600444 41 H 11.223381 9.518506 12.161479 10.600335 11.882881 42 H 9.150963 8.588305 10.278333 9.779024 10.570050 43 H 2.916676 4.325234 4.253694 5.325342 5.300324 44 H 9.581315 8.231264 10.303984 9.055962 10.066645 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084025 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387439 3.251307 0.000000 34 H 10.019240 2.606013 1.778809 0.000000 35 H 8.269355 3.059450 4.267535 4.749928 0.000000 36 H 9.998167 2.496627 4.717013 4.526614 1.776006 37 H 9.044204 2.473664 4.855102 4.877538 1.774104 38 H 8.744701 4.034321 2.601602 3.461029 3.493567 39 H 10.556944 4.320246 4.530261 4.581015 3.546732 40 H 13.959440 4.494253 6.149639 4.650773 6.436863 41 H 13.029518 5.807201 6.601973 6.115736 5.556079 42 H 11.845406 4.914980 3.579816 2.546502 6.846853 43 H 6.634573 5.142897 4.666876 5.398425 5.927466 44 H 11.050998 6.969050 4.766480 5.190001 7.122773 45 H 4.580784 6.844817 5.863215 7.048922 6.739077 46 H 4.596371 5.574227 4.594860 6.094805 3.779775 47 H 2.676302 8.956375 7.684112 9.112695 8.223811 48 H 2.676193 8.049182 6.786137 8.418381 6.057767 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411312 0.000000 40 H 4.929346 6.131456 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767694 2.498410 4.300650 42 H 6.420084 7.187054 4.508345 5.357647 4.703176 43 H 6.815516 5.592628 6.667347 8.347190 9.355417 44 H 7.266685 8.339093 3.662638 4.659948 7.155296 45 H 8.033916 6.786085 7.429941 9.305738 11.177215 46 H 5.498549 4.863315 4.476207 6.057058 9.519879 47 H 9.759707 8.564804 8.809417 10.753060 13.285388 48 H 7.824590 7.156846 6.529944 8.121751 11.946742 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485548 7.610407 0.000000 44 H 5.806063 4.167960 9.290795 0.000000 45 H 11.653446 9.142929 2.248914 10.002769 0.000000 46 H 8.511150 8.086682 4.799162 7.546749 4.298550 47 H 13.206610 11.058736 4.699858 11.195344 2.451375 48 H 10.553467 10.223653 6.348142 9.081101 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741616 0.0622695 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1805323996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3110 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3141 586. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000410 -0.000003149 -0.000002106 2 9 0.000000295 -0.000002305 -0.000000786 3 9 -0.000000190 0.000001452 -0.000000260 4 8 -0.000000189 0.000001488 0.000000622 5 7 -0.000000183 -0.000000883 0.000003101 6 7 0.000000030 -0.000000241 -0.000001337 7 7 -0.000000099 0.000000313 0.000003721 8 7 -0.000000103 -0.000001220 0.000005453 9 7 -0.000000297 0.000002381 0.000000020 10 6 -0.000000053 0.000000049 0.000000096 11 6 0.000000088 -0.000000374 -0.000001680 12 6 0.000000134 -0.000001368 0.000001312 13 6 -0.000000095 0.000000421 -0.000000017 14 6 -0.000000033 0.000001108 -0.000002858 15 6 0.000000202 -0.000001070 -0.000001665 16 6 0.000000126 -0.000000737 -0.000000524 17 6 -0.000000181 0.000002003 0.000000408 18 6 0.000000206 -0.000001207 -0.000001525 19 6 0.000000098 -0.000000452 -0.000000508 20 6 -0.000000282 0.000002385 0.000000231 21 6 0.000000162 -0.000001958 0.000003819 22 6 0.000000370 -0.000002842 -0.000001814 23 6 -0.000000133 0.000001124 -0.000000130 24 6 0.000000113 -0.000000459 -0.000001179 25 6 -0.000000133 0.000000312 0.000004979 26 6 0.000000175 -0.000001382 -0.000001249 27 6 -0.000000092 0.000001212 -0.000000734 28 6 0.000000110 -0.000000651 -0.000000948 29 6 -0.000000226 0.000001931 -0.000000419 30 6 -0.000000133 0.000001016 -0.000000574 31 6 -0.000000164 0.000001789 -0.000000246 32 1 0.000000243 -0.000001340 -0.000002151 33 1 0.000000116 -0.000001491 0.000001436 34 1 0.000000277 -0.000002487 0.000000855 35 1 -0.000000164 0.000002070 -0.000002445 36 1 -0.000000074 0.000001592 -0.000002918 37 1 0.000000052 0.000000731 -0.000004116 38 1 -0.000000229 0.000001554 0.000001784 39 1 -0.000000375 0.000002962 0.000000645 40 1 0.000000193 -0.000001423 -0.000000859 41 1 -0.000000445 0.000003609 0.000000500 42 1 0.000000278 -0.000002981 0.000003333 43 1 0.000000532 -0.000003833 -0.000001977 44 1 -0.000000348 0.000001245 0.000006045 45 1 0.000000367 -0.000002660 -0.000001553 46 1 -0.000000191 0.000001900 -0.000000646 47 1 0.000000204 -0.000001359 -0.000001029 48 1 -0.000000366 0.000003225 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001644 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 0.000000033 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= 5.00D-12 DEPred=-2.12D-11 R=-2.36D-01 Trust test=-2.36D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.89870014D-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: 0.58285 0.41715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 -0.00000 0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 -0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 -0.00000 0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 -0.00000 1.87347 A10 1.90484 0.00000 -0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87692 -0.00000 -0.00000 -0.00000 -0.00000 1.87692 A24 1.89628 -0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05677 -0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 0.00000 -0.00000 1.99995 A46 2.07786 0.00000 0.00000 -0.00000 0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 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2.11095 A73 2.07405 -0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 -0.00000 -0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 0.00000 -0.00000 0.00000 0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 -0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A80 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A81 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09620 0.00000 0.00000 0.00000 0.00000 2.09620 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00715 0.00000 0.00000 -0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 -0.00000 0.00000 3.12095 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D5 -2.80518 0.00000 -0.00000 -0.00000 -0.00000 -2.80518 D6 -0.72592 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.441672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712746 2.562060 2 9 0 -3.569343 -1.145688 1.730552 3 9 0 -7.009925 -1.112715 -1.440148 4 8 0 -0.873814 0.292662 -1.257345 5 7 0 -2.132535 2.040589 0.732996 6 7 0 1.550747 -1.017050 0.228930 7 7 0 -1.825347 2.744000 -0.379341 8 7 0 -3.487053 3.761035 0.754679 9 7 0 8.663301 0.924614 -1.671477 10 6 0 -1.561678 -0.208916 -0.138301 11 6 0 -0.886408 -1.561316 0.255645 12 6 0 -1.439506 0.801501 1.027096 13 6 0 -3.038333 -0.457162 -0.476490 14 6 0 -0.805054 -2.512161 -0.941733 15 6 0 0.478813 -1.382265 0.865507 16 6 0 -3.969024 -0.908895 0.460824 17 6 0 -3.519364 -0.240523 -1.770139 18 6 0 2.652603 -0.967589 1.054383 19 6 0 -5.304030 -1.136663 0.169153 20 6 0 -4.850823 -0.454938 -2.114211 21 6 0 -3.124099 2.658691 1.393042 22 6 0 2.404560 -1.314526 2.360306 23 6 0 -5.722126 -0.899993 -1.132104 24 6 0 3.949578 -0.565403 0.490627 25 6 0 -2.667948 3.763300 -0.322910 26 6 0 5.112990 -0.515885 1.274664 27 6 0 4.036552 -0.219665 -0.866568 28 6 0 6.325380 -0.133955 0.724822 29 6 0 5.243981 0.163864 -1.428365 30 6 0 6.398398 0.209091 -0.633934 31 6 0 7.646679 0.603443 -1.205770 32 1 0 -1.526333 -2.011770 1.020307 33 1 0 -0.381728 1.026953 1.184747 34 1 0 -1.860907 0.400225 1.948555 35 1 0 -0.152382 -2.098536 -1.711902 36 1 0 -1.796680 -2.676647 -1.370927 37 1 0 -0.403220 -3.478161 -0.625089 38 1 0 -1.073596 1.247745 -1.313433 39 1 0 -2.815783 0.099147 -2.521709 40 1 0 -5.988857 -1.485934 0.932615 41 1 0 -5.210559 -0.283254 -3.122433 42 1 0 -3.537342 2.281116 2.317996 43 1 0 3.087669 -1.359755 3.196370 44 1 0 -2.682452 4.530194 -1.085341 45 1 0 5.078477 -0.778367 2.326725 46 1 0 3.139374 -0.256170 -1.473897 47 1 0 7.217720 -0.099803 1.340606 48 1 0 5.299159 0.429097 -2.478860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610028 4.273436 6.297647 0.000000 5 N 5.074719 3.634818 6.201194 2.932761 0.000000 6 N 2.562362 5.337297 8.722390 3.130952 4.813503 7 N 5.929288 4.756348 6.548237 2.772249 1.351461 8 N 7.155232 5.003502 6.401666 4.786112 2.189777 9 N 9.352503 12.864584 15.806778 9.566997 11.116518 10 C 3.860822 2.898426 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671467 2.970286 6.386006 2.407820 1.449870 13 C 5.017459 2.372146 4.139073 2.420147 2.919262 14 C 3.916584 4.080398 6.380226 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229548 1.352045 3.591979 3.738472 3.485144 17 C 6.259297 3.616167 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661270 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958118 3.845186 6.111474 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139862 5.872833 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642534 11.141730 5.201614 6.621332 25 C 7.071440 5.396980 6.623934 4.017141 2.090296 26 C 4.702050 8.717075 12.437503 6.550316 7.702377 27 C 4.977344 8.090253 11.097350 4.952462 6.762026 28 C 6.077177 9.997031 13.545310 7.479263 8.732986 29 C 6.294781 9.453484 12.320227 6.121540 7.912432 30 C 6.766916 10.333541 13.497417 7.299362 8.831744 31 C 8.191442 11.725212 14.758596 8.526315 10.072598 32 H 2.767058 2.329901 6.077164 3.305130 4.107511 33 H 3.269247 3.896044 7.443201 2.597142 2.072888 34 H 3.415790 2.314331 6.347021 3.356147 2.059651 35 H 4.385573 4.943080 6.933368 2.538684 5.199125 36 H 4.784619 3.886559 5.443215 3.111491 5.176061 37 H 3.822150 4.584082 7.064574 3.852312 5.940668 38 H 5.207328 4.606856 6.389666 0.977365 2.436766 39 H 6.469605 4.494351 4.497689 2.325362 3.850861 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361066 5.195079 2.599193 4.755796 5.453330 42 H 5.865818 3.476939 6.140078 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185419 6.699335 44 H 8.004523 6.397771 7.120065 4.610579 3.131596 45 H 4.432608 8.676125 12.666119 7.030109 7.904757 46 H 4.910271 7.487765 10.185434 4.056327 6.159424 47 H 6.775013 10.844660 14.532187 8.507426 9.611334 48 H 7.118725 9.942305 12.448680 6.294148 8.254878 6 7 8 9 10 6 N 0.000000 7 N 5.090531 0.000000 8 N 6.963185 2.254247 0.000000 9 N 7.613805 10.723409 12.710728 0.000000 10 C 3.236531 2.974447 4.501665 10.401236 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589682 2.429041 3.609086 10.457732 1.547261 13 C 4.676618 3.424647 4.417048 11.843375 1.535092 14 C 3.025823 5.383726 7.030214 10.099192 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525699 4.317971 4.703923 12.941565 2.577641 17 C 5.505026 3.702889 4.731618 12.238652 2.548810 18 C 1.377645 5.990283 7.755326 6.865801 4.445025 19 C 6.856082 5.240384 5.256585 14.238087 3.867873 20 C 6.840057 4.732492 5.278714 13.591568 3.844895 21 C 6.059737 2.198949 1.324540 12.302076 3.606846 22 C 2.315221 6.470657 7.940432 7.774371 4.816270 23 C 7.400054 5.387970 5.502788 14.510707 4.332961 24 C 2.454967 6.712581 8.607629 5.395741 5.558469 25 C 6.399506 1.323683 1.353564 11.758995 4.127519 26 C 3.746238 7.842391 9.618897 4.833166 6.829487 27 C 2.831107 6.586544 8.664817 4.833638 5.645412 28 C 4.880869 8.714135 10.557257 3.511224 7.934500 29 C 4.216772 7.598220 9.692073 3.511352 6.936875 30 C 5.074216 8.609329 10.595598 2.591960 7.986438 31 C 6.468752 9.745986 11.737706 1.163423 9.305550 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970857 2.734714 4.159713 9.485833 2.161044 34 H 4.074944 3.303581 3.919788 11.141749 2.194438 35 H 2.799481 5.293835 7.179041 9.319728 2.834256 36 H 4.064367 5.510669 6.987082 11.066644 2.768445 37 H 3.256440 6.387340 7.988726 10.133171 3.502421 38 H 3.794121 1.917404 4.051974 9.748834 1.934172 39 H 5.280009 3.544849 4.959309 11.540089 2.710778 40 H 7.586874 6.078518 5.815613 15.075734 4.730490 41 H 7.581910 5.305514 5.861633 14.001722 4.714329 42 H 6.413326 3.228129 2.153288 12.907815 4.017076 43 H 3.359356 7.332410 8.683969 7.746092 5.836171 44 H 7.100648 2.103225 2.150503 11.919307 4.961067 45 H 4.111276 8.209302 9.820682 5.633536 7.105793 46 H 2.449958 5.903179 8.063127 5.652173 4.887325 47 H 5.847371 9.634443 11.394804 3.494536 8.903758 48 H 4.845003 7.779803 9.937560 3.494976 7.277112 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586051 6.197384 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943058 5.585558 7.055348 5.333671 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147461 26 C 6.174472 6.688199 8.337509 6.627275 4.732190 27 C 5.224455 5.883533 7.089610 5.357456 4.124225 28 C 7.366639 7.826871 9.445991 7.699114 5.980001 29 C 6.587398 7.148768 8.359933 6.632401 5.509917 30 C 7.549443 8.033848 9.461531 7.706469 6.310485 31 C 8.923872 9.358616 10.762259 9.011576 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408333 5.626686 43 H 4.947907 5.465537 7.199478 5.797002 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362565 6.831480 8.593241 6.950165 4.863821 46 H 4.571831 5.323512 6.260933 4.575063 3.717457 47 H 8.306025 8.709661 10.421908 8.682940 6.876285 48 H 7.049858 7.605263 8.620250 6.948033 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308989 6.828974 4.544746 4.997708 22 C 6.662968 7.301160 1.373800 8.015931 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926105 7.810360 1.470278 9.276797 9.178477 25 C 4.912886 4.341657 7.251656 5.585758 5.076144 26 C 9.126871 9.157740 2.511187 10.493895 10.524532 27 C 8.144094 7.609780 2.482893 9.442462 8.977606 28 C 10.326906 10.156534 3.780588 11.685777 11.535625 29 C 9.465691 8.779326 3.762906 10.747278 10.136981 30 C 10.484838 9.992753 4.273869 11.806897 11.365612 31 C 11.831706 11.212106 5.702387 13.139226 12.575094 32 H 2.737900 3.859544 4.307550 3.970047 4.827128 33 H 4.140081 4.492506 3.633505 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169339 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346541 3.010268 5.347816 4.128547 3.849188 37 H 4.527173 4.637219 4.296703 5.489206 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716398 4.803315 7.103959 4.406804 5.371748 43 H 7.581781 8.340970 2.220627 8.923812 9.593780 44 H 5.799102 4.891739 7.954046 6.368650 5.532807 45 H 9.238826 9.539206 2.745819 10.610370 10.881981 46 H 7.395845 6.665343 2.671190 8.646731 8.018277 47 H 11.250417 11.179513 4.655670 12.619097 12.558328 48 H 9.814845 8.872262 4.630204 11.040435 10.194931 21 22 23 24 25 21 C 0.000000 22 C 6.876636 0.000000 23 C 5.078419 8.855043 0.000000 24 C 7.825985 2.538497 9.812597 0.000000 25 C 2.091106 7.662526 5.632859 7.949287 0.000000 26 C 8.828453 3.025233 11.105846 1.403814 9.022565 27 C 8.041498 3.778205 9.785967 1.403238 7.817282 28 C 9.876134 4.409238 12.213819 2.425990 9.857296 29 C 9.176560 4.960038 11.021573 2.426899 8.762226 30 C 10.039278 5.218967 12.181352 2.803782 9.743088 31 C 11.268874 6.623844 13.453278 4.232318 10.823848 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824638 6.131946 4.666649 3.871361 34 H 2.646680 4.615639 5.107841 6.067927 4.137771 35 H 6.411161 4.871909 5.726668 4.901807 6.528285 36 H 6.153649 5.781686 4.315398 6.398611 6.582581 37 H 7.009778 4.634385 5.932518 5.354982 7.593357 38 H 3.677001 5.670904 5.123913 5.636880 3.138649 39 H 4.687387 7.285912 3.372849 7.435449 4.275815 40 H 5.059322 8.515699 2.162760 9.990757 6.337131 41 H 5.779089 9.440020 2.145572 9.850986 5.538664 42 H 1.081144 6.945260 5.176478 8.215591 3.150730 43 H 7.614851 1.080596 9.826472 2.948716 8.471018 44 H 3.136871 8.480031 6.223242 8.510735 1.081498 45 H 8.942448 2.727348 11.341574 2.165877 9.362393 46 H 7.479762 4.044895 8.891429 2.147419 7.155830 47 H 10.703516 5.067726 13.198265 3.408812 10.743244 48 H 9.534882 5.902241 11.182528 3.410022 8.901676 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707921 5.028235 6.822355 6.262737 7.067291 34 H 7.066020 6.564238 8.294466 7.870127 8.655744 35 H 6.256876 4.668181 7.194345 5.858291 7.028504 36 H 7.707891 6.349625 8.765005 7.592280 8.719515 37 H 6.543142 5.512502 7.634136 6.767605 7.736789 38 H 6.934153 5.335409 7.797975 6.410911 7.574378 39 H 8.812273 7.056602 9.703358 8.133842 9.406216 40 H 11.149394 10.263981 12.389973 11.596236 12.600446 41 H 11.223380 9.518510 12.161478 10.600339 11.882883 42 H 9.150957 8.588320 10.278330 9.779040 10.570057 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581308 8.231284 10.303980 9.055984 10.066655 45 H 1.084859 3.405125 2.129818 3.875035 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410626 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387446 3.251307 0.000000 34 H 10.019245 2.606013 1.778809 0.000000 35 H 8.269354 3.059450 4.267535 4.749928 0.000000 36 H 9.998165 2.496627 4.717013 4.526613 1.776006 37 H 9.044200 2.473664 4.855102 4.877538 1.774104 38 H 8.744707 4.034321 2.601602 3.461029 3.493566 39 H 10.556947 4.320246 4.530261 4.581015 3.546731 40 H 13.959442 4.494253 6.149639 4.650773 6.436862 41 H 13.029521 5.807201 6.601973 6.115737 5.556078 42 H 11.845415 4.914980 3.579816 2.546502 6.846853 43 H 6.634573 5.142897 4.666874 5.398424 5.927467 44 H 11.051010 6.969050 4.766480 5.190001 7.122773 45 H 4.580784 6.844817 5.863201 7.048911 6.739083 46 H 4.596371 5.574227 4.594883 6.094821 3.779764 47 H 2.676302 8.956376 7.684105 9.112689 8.223815 48 H 2.676193 8.049182 6.786157 8.418396 6.057759 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411312 0.000000 40 H 4.929345 6.131456 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767694 2.498410 4.300650 42 H 6.420083 7.187054 4.508346 5.357647 4.703176 43 H 6.815517 5.592629 6.667346 8.347189 9.355417 44 H 7.266685 8.339093 3.662638 4.659948 7.155295 45 H 8.033921 6.786096 7.429931 9.305734 11.177212 46 H 5.498540 4.863298 4.476228 6.057067 9.519885 47 H 9.759710 8.564810 8.809411 10.753057 13.285386 48 H 7.824583 7.156832 6.529962 8.121760 11.946748 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485548 7.610405 0.000000 44 H 5.806062 4.167960 9.290794 0.000000 45 H 11.653442 9.142913 2.248913 10.002751 0.000000 46 H 8.511157 8.086706 4.799163 7.546782 4.298550 47 H 13.206608 11.058726 4.699857 11.195334 2.451375 48 H 10.553473 10.223676 6.348142 9.081135 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741617 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804259643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000432 -0.000003148 -0.000002114 2 9 0.000000295 -0.000002303 -0.000000776 3 9 -0.000000175 0.000001458 -0.000000255 4 8 -0.000000200 0.000001490 0.000000611 5 7 -0.000000107 -0.000000924 0.000003013 6 7 0.000000034 -0.000000255 -0.000001365 7 7 -0.000000128 0.000000340 0.000003734 8 7 -0.000000107 -0.000001162 0.000005388 9 7 -0.000000246 0.000002398 -0.000000002 10 6 -0.000000031 0.000000071 0.000000092 11 6 0.000000100 -0.000000377 -0.000001685 12 6 0.000000127 -0.000001363 0.000001309 13 6 -0.000000069 0.000000429 -0.000000013 14 6 -0.000000031 0.000001106 -0.000002862 15 6 0.000000180 -0.000001070 -0.000001654 16 6 0.000000118 -0.000000741 -0.000000489 17 6 -0.000000214 0.000002008 0.000000367 18 6 0.000000200 -0.000001206 -0.000001470 19 6 0.000000077 -0.000000453 -0.000000516 20 6 -0.000000278 0.000002383 0.000000237 21 6 0.000000137 -0.000001917 0.000003824 22 6 0.000000374 -0.000002846 -0.000001809 23 6 -0.000000132 0.000001123 -0.000000147 24 6 0.000000102 -0.000000458 -0.000001163 25 6 -0.000000131 0.000000261 0.000005038 26 6 0.000000238 -0.000001382 -0.000001239 27 6 -0.000000085 0.000001224 -0.000000771 28 6 0.000000127 -0.000000626 -0.000001064 29 6 -0.000000115 0.000001955 -0.000000370 30 6 -0.000000049 0.000001042 -0.000000589 31 6 -0.000000401 0.000001712 -0.000000141 32 1 0.000000238 -0.000001343 -0.000002145 33 1 0.000000118 -0.000001499 0.000001436 34 1 0.000000270 -0.000002492 0.000000862 35 1 -0.000000166 0.000002070 -0.000002441 36 1 -0.000000078 0.000001589 -0.000002919 37 1 0.000000053 0.000000727 -0.000004112 38 1 -0.000000235 0.000001548 0.000001797 39 1 -0.000000371 0.000002962 0.000000642 40 1 0.000000194 -0.000001420 -0.000000856 41 1 -0.000000441 0.000003605 0.000000506 42 1 0.000000257 -0.000003001 0.000003382 43 1 0.000000525 -0.000003833 -0.000001990 44 1 -0.000000349 0.000001230 0.000006056 45 1 0.000000362 -0.000002689 -0.000001560 46 1 -0.000000212 0.000001921 -0.000000646 47 1 0.000000179 -0.000001389 -0.000001038 48 1 -0.000000389 0.000003243 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000022 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= 4.82D-11 DEPred=-6.44D-12 R=-7.48D+00 Trust test=-7.48D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.22149200D-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: 0.83525 0.16475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000183 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 3.30679 -0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 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-3.14147 D115 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-3.406576D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712744 2.562061 2 9 0 -3.569343 -1.145688 1.730552 3 9 0 -7.009924 -1.112716 -1.440149 4 8 0 -0.873814 0.292663 -1.257345 5 7 0 -2.132537 2.040590 0.732996 6 7 0 1.550748 -1.017050 0.228931 7 7 0 -1.825348 2.744000 -0.379341 8 7 0 -3.487056 3.761034 0.754679 9 7 0 8.663302 0.924611 -1.671478 10 6 0 -1.561678 -0.208915 -0.138301 11 6 0 -0.886408 -1.561315 0.255645 12 6 0 -1.439507 0.801502 1.027096 13 6 0 -3.038333 -0.457162 -0.476490 14 6 0 -0.805053 -2.512160 -0.941733 15 6 0 0.478813 -1.382263 0.865507 16 6 0 -3.969024 -0.908895 0.460823 17 6 0 -3.519364 -0.240523 -1.770139 18 6 0 2.652604 -0.967588 1.054383 19 6 0 -5.304030 -1.136663 0.169153 20 6 0 -4.850823 -0.454939 -2.114212 21 6 0 -3.124100 2.658690 1.393042 22 6 0 2.404560 -1.314524 2.360306 23 6 0 -5.722125 -0.899994 -1.132104 24 6 0 3.949579 -0.565402 0.490627 25 6 0 -2.667951 3.763300 -0.322910 26 6 0 5.112991 -0.515888 1.274663 27 6 0 4.036552 -0.219663 -0.866568 28 6 0 6.325381 -0.133958 0.724821 29 6 0 5.243981 0.163865 -1.428365 30 6 0 6.398398 0.209089 -0.633934 31 6 0 7.646680 0.603440 -1.205770 32 1 0 -1.526332 -2.011769 1.020307 33 1 0 -0.381729 1.026954 1.184747 34 1 0 -1.860907 0.400226 1.948556 35 1 0 -0.152381 -2.098535 -1.711902 36 1 0 -1.796680 -2.676647 -1.370926 37 1 0 -0.403219 -3.478160 -0.625089 38 1 0 -1.073596 1.247745 -1.313433 39 1 0 -2.815782 0.099146 -2.521709 40 1 0 -5.988856 -1.485934 0.932614 41 1 0 -5.210558 -0.283255 -3.122434 42 1 0 -3.537344 2.281115 2.317996 43 1 0 3.087669 -1.359752 3.196371 44 1 0 -2.682455 4.530194 -1.085341 45 1 0 5.078478 -0.778371 2.326724 46 1 0 3.139374 -0.256166 -1.473896 47 1 0 7.217722 -0.099809 1.340605 48 1 0 5.299158 0.429100 -2.478859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610027 4.273436 6.297647 0.000000 5 N 5.074719 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337298 8.722390 3.130952 4.813505 7 N 5.929287 4.756347 6.548236 2.772249 1.351461 8 N 7.155231 5.003500 6.401664 4.786112 2.189776 9 N 9.352503 12.864585 15.806778 9.566997 11.116521 10 C 3.860821 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671466 2.970286 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420147 2.919261 14 C 3.916584 4.080398 6.380226 2.823361 5.029360 15 C 1.749877 4.146305 7.840274 3.023488 4.307277 16 C 5.229548 1.352045 3.591979 3.738471 3.485143 17 C 6.259297 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261114 9.980391 4.400902 5.661271 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958117 3.845185 6.111473 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139862 5.872833 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642534 11.141730 5.201615 6.621334 25 C 7.071440 5.396978 6.623933 4.017141 2.090296 26 C 4.702050 8.717076 12.437503 6.550317 7.702380 27 C 4.977344 8.090253 11.097350 4.952462 6.762027 28 C 6.077178 9.997033 13.545310 7.479264 8.732989 29 C 6.294781 9.453485 12.320227 6.121540 7.912433 30 C 6.766916 10.333542 13.497417 7.299363 8.831747 31 C 8.191442 11.725213 14.758596 8.526316 10.072601 32 H 2.767058 2.329901 6.077164 3.305130 4.107511 33 H 3.269247 3.896044 7.443201 2.597141 2.072888 34 H 3.415789 2.314331 6.347022 3.356147 2.059651 35 H 4.385574 4.943080 6.933368 2.538684 5.199125 36 H 4.784619 3.886559 5.443215 3.111492 5.176061 37 H 3.822151 4.584083 7.064574 3.852312 5.940668 38 H 5.207328 4.606856 6.389666 0.977365 2.436767 39 H 6.469604 4.494351 4.497689 2.325362 3.850862 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361066 5.195079 2.599193 4.755795 5.453330 42 H 5.865816 3.476937 6.140078 4.881741 2.131563 43 H 2.446003 6.819843 11.113943 6.185418 6.699335 44 H 8.004522 6.397770 7.120064 4.610579 3.131596 45 H 4.432608 8.676126 12.666120 7.030110 7.904761 46 H 4.910271 7.487764 10.185434 4.056326 6.159423 47 H 6.775013 10.844662 14.532188 8.507427 9.611338 48 H 7.118725 9.942305 12.448680 6.294148 8.254878 6 7 8 9 10 6 N 0.000000 7 N 5.090532 0.000000 8 N 6.963186 2.254247 0.000000 9 N 7.613805 10.723412 12.710733 0.000000 10 C 3.236532 2.974447 4.501665 10.401237 0.000000 11 C 2.497332 4.452029 5.944729 10.054381 1.562104 12 C 3.589683 2.429041 3.609086 10.457734 1.547261 13 C 4.676618 3.424647 4.417047 11.843376 1.535092 14 C 3.025823 5.383726 7.030214 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525699 4.317970 4.703922 12.941565 2.577641 17 C 5.505026 3.702889 4.731618 12.238652 2.548809 18 C 1.377645 5.990284 7.755328 6.865801 4.445025 19 C 6.856082 5.240384 5.256584 14.238087 3.867873 20 C 6.840057 4.732492 5.278714 13.591568 3.844895 21 C 6.059738 2.198949 1.324540 12.302079 3.606845 22 C 2.315221 6.470658 7.940432 7.774371 4.816270 23 C 7.400054 5.387970 5.502787 14.510707 4.332961 24 C 2.454967 6.712583 8.607631 5.395741 5.558470 25 C 6.399507 1.323683 1.353564 11.759000 4.127519 26 C 3.746238 7.842395 9.618901 4.833165 6.829489 27 C 2.831107 6.586545 8.664818 4.833637 5.645412 28 C 4.880869 8.714139 10.557262 3.511223 7.934501 29 C 4.216772 7.598222 9.692075 3.511351 6.936875 30 C 5.074216 8.609332 10.595601 2.591960 7.986439 31 C 6.468751 9.745989 11.737710 1.163423 9.305551 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970859 2.734713 4.159713 9.485835 2.161044 34 H 4.074944 3.303581 3.919787 11.141750 2.194438 35 H 2.799480 5.293835 7.179041 9.319727 2.834256 36 H 4.064366 5.510669 6.987081 11.066643 2.768446 37 H 3.256439 6.387341 7.988726 10.133169 3.502421 38 H 3.794122 1.917404 4.051975 9.748835 1.934172 39 H 5.280009 3.544849 4.959309 11.540089 2.710778 40 H 7.586874 6.078517 5.815611 15.075734 4.730490 41 H 7.581910 5.305514 5.861633 14.001721 4.714329 42 H 6.413327 3.228129 2.153287 12.907818 4.017076 43 H 3.359356 7.332410 8.683969 7.746092 5.836171 44 H 7.100650 2.103225 2.150503 11.919312 4.961067 45 H 4.111276 8.209307 9.820688 5.633535 7.105794 46 H 2.449958 5.903178 8.063126 5.652172 4.887324 47 H 5.847371 9.634448 11.394809 3.494535 8.903759 48 H 4.845003 7.779803 9.937561 3.494976 7.277112 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749407 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439539 22 C 3.914202 4.586051 6.197384 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178119 6.532586 24 C 4.943058 5.585559 7.055349 5.333671 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174472 6.688201 8.337510 6.627274 4.732190 27 C 5.224455 5.883533 7.089610 5.357456 4.124225 28 C 7.366639 7.826873 9.445991 7.699113 5.980001 29 C 6.587398 7.148768 8.359933 6.632401 5.509917 30 C 7.549443 8.033849 9.461532 7.706468 6.310484 31 C 8.923872 9.358617 10.762259 9.011575 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767401 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944151 6.408333 5.626685 43 H 4.947907 5.465537 7.199478 5.797002 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362566 6.831483 8.593243 6.950164 4.863821 46 H 4.571832 5.323511 6.260933 4.575064 3.717457 47 H 8.306025 8.709664 10.421909 8.682938 6.876285 48 H 7.049858 7.605263 8.620250 6.948033 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308989 6.828974 4.544745 4.997708 22 C 6.662968 7.301160 1.373800 8.015931 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926105 7.810360 1.470278 9.276797 9.178477 25 C 4.912885 4.341656 7.251657 5.585757 5.076144 26 C 9.126872 9.157740 2.511188 10.493896 10.524532 27 C 8.144094 7.609780 2.482893 9.442462 8.977605 28 C 10.326907 10.156534 3.780588 11.685777 11.535626 29 C 9.465692 8.779326 3.762906 10.747278 10.136980 30 C 10.484838 9.992754 4.273869 11.806898 11.365612 31 C 11.831706 11.212106 5.702387 13.139226 12.575094 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140081 4.492506 3.633506 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346540 3.010268 5.347815 4.128547 3.849188 37 H 4.527173 4.637218 4.296702 5.489206 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803315 7.103960 4.406803 5.371748 43 H 7.581781 8.340970 2.220628 8.923813 9.593780 44 H 5.799101 4.891738 7.954048 6.368648 5.532806 45 H 9.238827 9.539207 2.745819 10.610371 10.881982 46 H 7.395844 6.665343 2.671190 8.646731 8.018276 47 H 11.250418 11.179514 4.655670 12.619098 12.558329 48 H 9.814845 8.872261 4.630204 11.040434 10.194930 21 22 23 24 25 21 C 0.000000 22 C 6.876636 0.000000 23 C 5.078418 8.855043 0.000000 24 C 7.825986 2.538497 9.812597 0.000000 25 C 2.091106 7.662526 5.632858 7.949290 0.000000 26 C 8.828456 3.025234 11.105846 1.403814 9.022569 27 C 8.041499 3.778205 9.785967 1.403238 7.817284 28 C 9.876138 4.409238 12.213820 2.425990 9.857301 29 C 9.176561 4.960038 11.021573 2.426899 8.762228 30 C 10.039281 5.218967 12.181352 2.803782 9.743092 31 C 11.268877 6.623844 13.453278 4.232318 10.823852 32 H 4.950251 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824639 6.131946 4.666650 3.871360 34 H 2.646680 4.615638 5.107841 6.067927 4.137771 35 H 6.411161 4.871909 5.726667 4.901806 6.528285 36 H 6.153648 5.781686 4.315397 6.398611 6.582581 37 H 7.009777 4.634385 5.932518 5.354981 7.593357 38 H 3.677002 5.670904 5.123913 5.636881 3.138650 39 H 4.687387 7.285912 3.372849 7.435449 4.275816 40 H 5.059321 8.515699 2.162760 9.990757 6.337130 41 H 5.779089 9.440020 2.145572 9.850986 5.538664 42 H 1.081144 6.945260 5.176477 8.215592 3.150730 43 H 7.614851 1.080596 9.826472 2.948716 8.471019 44 H 3.136871 8.480032 6.223240 8.510738 1.081498 45 H 8.942452 2.727348 11.341575 2.165877 9.362398 46 H 7.479761 4.044895 8.891428 2.147419 7.155829 47 H 10.703520 5.067726 13.198266 3.408811 10.743250 48 H 9.534883 5.902241 11.182528 3.410022 8.901677 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707924 5.028235 6.822358 6.262738 7.067293 34 H 7.066021 6.564237 8.294468 7.870127 8.655745 35 H 6.256875 4.668181 7.194344 5.858291 7.028503 36 H 7.707890 6.349625 8.765004 7.592280 8.719515 37 H 6.543140 5.512502 7.634134 6.767604 7.736787 38 H 6.934155 5.335409 7.797977 6.410912 7.574380 39 H 8.812273 7.056601 9.703358 8.133842 9.406217 40 H 11.149395 10.263982 12.389974 11.596237 12.600447 41 H 11.223380 9.518510 12.161478 10.600339 11.882883 42 H 9.150960 8.588320 10.278333 9.779041 10.570060 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581313 8.231286 10.303986 9.055987 10.066659 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387448 3.251307 0.000000 34 H 10.019246 2.606013 1.778809 0.000000 35 H 8.269353 3.059450 4.267535 4.749928 0.000000 36 H 9.998164 2.496627 4.717013 4.526613 1.776005 37 H 9.044198 2.473664 4.855102 4.877538 1.774104 38 H 8.744709 4.034321 2.601602 3.461029 3.493567 39 H 10.556947 4.320246 4.530261 4.581015 3.546731 40 H 13.959442 4.494253 6.149639 4.650774 6.436862 41 H 13.029520 5.807201 6.601973 6.115737 5.556078 42 H 11.845417 4.914979 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666874 5.398423 5.927467 44 H 11.051015 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844817 5.863205 7.048913 6.739082 46 H 4.596371 5.574227 4.594882 6.094820 3.779765 47 H 2.676302 8.956375 7.684109 9.112691 8.223814 48 H 2.676193 8.049182 6.786156 8.418395 6.057759 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172995 4.713253 2.411312 0.000000 40 H 4.929345 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420083 7.187054 4.508346 5.357647 4.703175 43 H 6.815517 5.592629 6.667346 8.347189 9.355417 44 H 7.266685 8.339094 3.662639 4.659948 7.155293 45 H 8.033920 6.786093 7.429934 9.305734 11.177213 46 H 5.498541 4.863299 4.476227 6.057066 9.519885 47 H 9.759709 8.564808 8.809414 10.753058 13.285387 48 H 7.824583 7.156832 6.529962 8.121759 11.946748 41 42 43 44 45 41 H 0.000000 42 H 6.242909 0.000000 43 H 10.485548 7.610404 0.000000 44 H 5.806061 4.167960 9.290794 0.000000 45 H 11.653443 9.142917 2.248913 10.002757 0.000000 46 H 8.511156 8.086705 4.799163 7.546781 4.298550 47 H 13.206608 11.058731 4.699857 11.195340 2.451375 48 H 10.553473 10.223676 6.348142 9.081136 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741618 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804288210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3391 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2914 1151. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 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 0.000000442 -0.000003175 -0.000002103 2 9 0.000000298 -0.000002313 -0.000000799 3 9 -0.000000161 0.000001471 -0.000000239 4 8 -0.000000195 0.000001488 0.000000602 5 7 0.000000164 -0.000001122 0.000002819 6 7 0.000000089 -0.000000197 -0.000001325 7 7 -0.000000266 0.000000343 0.000003839 8 7 -0.000000003 -0.000000924 0.000005107 9 7 -0.000000328 0.000002421 0.000000043 10 6 -0.000000000 0.000000097 0.000000084 11 6 0.000000098 -0.000000361 -0.000001669 12 6 0.000000083 -0.000001322 0.000001306 13 6 -0.000000039 0.000000429 -0.000000020 14 6 -0.000000033 0.000001091 -0.000002859 15 6 0.000000197 -0.000001090 -0.000001672 16 6 0.000000105 -0.000000766 -0.000000388 17 6 -0.000000265 0.000002008 0.000000299 18 6 0.000000186 -0.000001208 -0.000001442 19 6 0.000000066 -0.000000452 -0.000000515 20 6 -0.000000289 0.000002382 0.000000259 21 6 0.000000101 -0.000001870 0.000003815 22 6 0.000000419 -0.000002840 -0.000001892 23 6 -0.000000123 0.000001139 -0.000000206 24 6 0.000000085 -0.000000483 -0.000001123 25 6 -0.000000235 0.000000248 0.000005207 26 6 0.000000150 -0.000001350 -0.000001260 27 6 -0.000000152 0.000001134 -0.000000698 28 6 0.000000071 -0.000000647 -0.000000796 29 6 -0.000000328 0.000001904 -0.000000526 30 6 -0.000000155 0.000000994 -0.000000490 31 6 0.000000062 0.000001831 -0.000000363 32 1 0.000000221 -0.000001345 -0.000002141 33 1 0.000000127 -0.000001511 0.000001436 34 1 0.000000256 -0.000002508 0.000000885 35 1 -0.000000153 0.000002080 -0.000002450 36 1 -0.000000094 0.000001590 -0.000002927 37 1 0.000000051 0.000000726 -0.000004108 38 1 -0.000000242 0.000001537 0.000001815 39 1 -0.000000366 0.000002963 0.000000643 40 1 0.000000191 -0.000001422 -0.000000852 41 1 -0.000000436 0.000003607 0.000000524 42 1 0.000000199 -0.000003052 0.000003510 43 1 0.000000504 -0.000003839 -0.000002013 44 1 -0.000000339 0.000001177 0.000006106 45 1 0.000000364 -0.000002644 -0.000001575 46 1 -0.000000185 0.000001885 -0.000000658 47 1 0.000000208 -0.000001334 -0.000001038 48 1 -0.000000350 0.000003228 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000066 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 Trust test= 0.00D+00 RLast= 6.53D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.06676372D-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: 0.08330 0.91670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000325 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 -0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 0.00000 1.87692 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 -0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 -0.00000 0.00000 -0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 -0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 0.00000 -0.00000 2.12413 A51 2.06643 0.00000 0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 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0.00596 D25 -3.14025 -0.00000 0.00000 -0.00000 0.00000 -3.14025 D26 0.00680 0.00000 0.00000 0.00000 0.00000 0.00680 D27 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13821 0.00000 -0.00000 -0.00000 -0.00000 3.13821 D30 -0.92506 -0.00000 0.00000 0.00000 0.00000 -0.92506 D31 1.24620 0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98928 -0.00000 0.00000 0.00000 0.00000 -2.98928 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82388 0.00000 0.00000 0.00000 0.00000 -0.82388 D35 1.22382 -0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17115 0.00000 0.00000 0.00000 0.00000 1.17115 D37 -2.94078 0.00000 0.00000 0.00000 0.00000 -2.94077 D38 -0.89307 -0.00000 0.00000 0.00000 0.00000 -0.89307 D39 1.15736 -0.00000 -0.00000 0.00000 -0.00000 1.15736 D40 -0.92727 -0.00000 -0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 -0.00000 0.00000 -0.00000 -3.02731 D42 -3.07515 -0.00000 -0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 -0.00000 -0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 -0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 -0.00000 0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 -0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 -0.00000 0.00000 -0.00000 1.12997 D48 -3.09966 0.00000 -0.00000 0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 -0.00000 0.00000 -0.00000 0.04685 D50 1.12328 -0.00000 -0.00000 0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 -0.00000 0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 -0.00000 0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 -0.00000 0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 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0.00000 0.00000 0.00210 D80 -3.13949 0.00000 -0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D85 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D86 3.13830 0.00000 -0.00000 0.00000 -0.00000 3.13830 D87 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D88 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D89 -3.12372 -0.00000 -0.00000 -0.00000 -0.00000 -3.12373 D90 0.01815 -0.00000 -0.00000 -0.00000 -0.00000 0.01815 D91 0.01648 -0.00000 -0.00000 -0.00000 -0.00000 0.01647 D92 -3.12483 -0.00000 -0.00000 -0.00000 -0.00000 -3.12484 D93 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D102 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 0.00000 -0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.243019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712750 2.562060 2 9 0 -3.569343 -1.145687 1.730553 3 9 0 -7.009926 -1.112713 -1.440146 4 8 0 -0.873814 0.292660 -1.257346 5 7 0 -2.132534 2.040589 0.732995 6 7 0 1.550747 -1.017051 0.228930 7 7 0 -1.825345 2.743999 -0.379343 8 7 0 -3.487050 3.761036 0.754678 9 7 0 8.663299 0.924619 -1.671475 10 6 0 -1.561678 -0.208917 -0.138301 11 6 0 -0.886409 -1.561317 0.255644 12 6 0 -1.439505 0.801500 1.027095 13 6 0 -3.038333 -0.457162 -0.476490 14 6 0 -0.805055 -2.512162 -0.941733 15 6 0 0.478813 -1.382266 0.865507 16 6 0 -3.969024 -0.908894 0.460824 17 6 0 -3.519365 -0.240523 -1.770139 18 6 0 2.652603 -0.967590 1.054382 19 6 0 -5.304031 -1.136661 0.169155 20 6 0 -4.850824 -0.454938 -2.114210 21 6 0 -3.124096 2.658692 1.393041 22 6 0 2.404560 -1.314529 2.360305 23 6 0 -5.722126 -0.899992 -1.132102 24 6 0 3.949578 -0.565403 0.490627 25 6 0 -2.667946 3.763300 -0.322912 26 6 0 5.112990 -0.515886 1.274664 27 6 0 4.036551 -0.219664 -0.866568 28 6 0 6.325379 -0.133954 0.724823 29 6 0 5.243980 0.163867 -1.428364 30 6 0 6.398397 0.209093 -0.633933 31 6 0 7.646678 0.603447 -1.205768 32 1 0 -1.526333 -2.011771 1.020306 33 1 0 -0.381726 1.026951 1.184745 34 1 0 -1.860906 0.400225 1.948555 35 1 0 -0.152382 -2.098538 -1.711903 36 1 0 -1.796681 -2.676648 -1.370927 37 1 0 -0.403221 -3.478162 -0.625089 38 1 0 -1.073595 1.247743 -1.313435 39 1 0 -2.815784 0.099145 -2.521709 40 1 0 -5.988857 -1.485931 0.932617 41 1 0 -5.210560 -0.283254 -3.122432 42 1 0 -3.537339 2.281118 2.317995 43 1 0 3.087669 -1.359758 3.196369 44 1 0 -2.682450 4.530194 -1.085343 45 1 0 5.078476 -0.778368 2.326725 46 1 0 3.139373 -0.256168 -1.473896 47 1 0 7.217719 -0.099803 1.340607 48 1 0 5.299157 0.429100 -2.478859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610029 4.273436 6.297647 0.000000 5 N 5.074721 3.634818 6.201194 2.932761 0.000000 6 N 2.562362 5.337296 8.722390 3.130951 4.813502 7 N 5.929289 4.756348 6.548237 2.772249 1.351461 8 N 7.155233 5.003502 6.401666 4.786112 2.189776 9 N 9.352503 12.864582 15.806777 9.566995 11.116513 10 C 3.860822 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671468 2.970286 6.386006 2.407820 1.449870 13 C 5.017459 2.372146 4.139073 2.420147 2.919262 14 C 3.916583 4.080398 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229548 1.352045 3.591979 3.738471 3.485144 17 C 6.259297 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261113 9.980391 4.400902 5.661269 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958119 3.845186 6.111474 4.205523 1.341979 22 C 1.711924 6.009376 10.154639 5.139863 5.872833 23 C 7.497998 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642533 11.141730 5.201614 6.621330 25 C 7.071442 5.396980 6.623934 4.017141 2.090296 26 C 4.702050 8.717074 12.437503 6.550316 7.702375 27 C 4.977344 8.090252 11.097351 4.952461 6.762023 28 C 6.077178 9.997030 13.545310 7.479263 8.732983 29 C 6.294781 9.453483 12.320228 6.121539 7.912428 30 C 6.766916 10.333540 13.497417 7.299361 8.831740 31 C 8.191442 11.725210 14.758596 8.526314 10.072594 32 H 2.767057 2.329901 6.077164 3.305130 4.107511 33 H 3.269249 3.896044 7.443201 2.597142 2.072888 34 H 3.415791 2.314331 6.347021 3.356147 2.059651 35 H 4.385573 4.943080 6.933369 2.538684 5.199125 36 H 4.784618 3.886559 5.443216 3.111491 5.176061 37 H 3.822149 4.584083 7.064575 3.852312 5.940668 38 H 5.207330 4.606856 6.389666 0.977365 2.436766 39 H 6.469605 4.494351 4.497689 2.325362 3.850862 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361066 5.195079 2.599193 4.755795 5.453331 42 H 5.865818 3.476939 6.140079 4.881741 2.131563 43 H 2.446003 6.819842 11.113943 6.185420 6.699335 44 H 8.004524 6.397771 7.120065 4.610579 3.131596 45 H 4.432608 8.676124 12.666119 7.030109 7.904756 46 H 4.910271 7.487764 10.185435 4.056326 6.159421 47 H 6.775013 10.844659 14.532187 8.507426 9.611331 48 H 7.118725 9.942303 12.448680 6.294147 8.254873 6 7 8 9 10 6 N 0.000000 7 N 5.090529 0.000000 8 N 6.963183 2.254247 0.000000 9 N 7.613805 10.723404 12.710722 0.000000 10 C 3.236531 2.974447 4.501665 10.401235 0.000000 11 C 2.497332 4.452028 5.944730 10.054381 1.562104 12 C 3.589680 2.429041 3.609086 10.457729 1.547261 13 C 4.676618 3.424647 4.417048 11.843374 1.535092 14 C 3.025824 5.383726 7.030215 10.099194 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525699 4.317971 4.703923 12.941563 2.577641 17 C 5.505026 3.702889 4.731619 12.238652 2.548810 18 C 1.377645 5.990282 7.755325 6.865801 4.445025 19 C 6.856082 5.240384 5.256585 14.238086 3.867873 20 C 6.840057 4.732492 5.278715 13.591568 3.844895 21 C 6.059735 2.198949 1.324540 12.302070 3.606846 22 C 2.315221 6.470658 7.940432 7.774371 4.816270 23 C 7.400054 5.387970 5.502789 14.510706 4.332961 24 C 2.454967 6.712579 8.607626 5.395741 5.558469 25 C 6.399504 1.323683 1.353564 11.758990 4.127519 26 C 3.746238 7.842390 9.618894 4.833165 6.829487 27 C 2.831107 6.586540 8.664813 4.833638 5.645411 28 C 4.880869 8.714132 10.557253 3.511223 7.934499 29 C 4.216772 7.598216 9.692068 3.511351 6.936874 30 C 5.074216 8.609326 10.595593 2.591960 7.986437 31 C 6.468751 9.745981 11.737700 1.163423 9.305549 32 H 3.329289 4.966465 6.102480 10.940598 2.143339 33 H 2.970855 2.734714 4.159713 9.485829 2.161044 34 H 4.074942 3.303581 3.919788 11.141745 2.194438 35 H 2.799481 5.293834 7.179041 9.319729 2.834256 36 H 4.064367 5.510669 6.987082 11.066645 2.768445 37 H 3.256441 6.387340 7.988726 10.133173 3.502421 38 H 3.794121 1.917404 4.051974 9.748831 1.934172 39 H 5.280009 3.544849 4.959310 11.540088 2.710778 40 H 7.586873 6.078518 5.815613 15.075732 4.730490 41 H 7.581910 5.305514 5.861634 14.001721 4.714329 42 H 6.413324 3.228129 2.153287 12.907809 4.017076 43 H 3.359356 7.332411 8.683969 7.746092 5.836171 44 H 7.100647 2.103225 2.150503 11.919301 4.961067 45 H 4.111276 8.209301 9.820681 5.633535 7.105792 46 H 2.449958 5.903175 8.063123 5.652172 4.887324 47 H 5.847371 9.634440 11.394800 3.494535 8.903757 48 H 4.845003 7.779798 9.937555 3.494976 7.277111 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458225 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833928 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586051 6.197384 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585556 7.055348 5.333672 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147461 26 C 6.174472 6.688197 8.337509 6.627276 4.732190 27 C 5.224455 5.883530 7.089609 5.357457 4.124225 28 C 7.366639 7.826868 9.445990 7.699115 5.980001 29 C 6.587398 7.148764 8.359932 6.632403 5.509917 30 C 7.549443 8.033845 9.461530 7.706470 6.310484 31 C 8.923872 9.358612 10.762258 9.011577 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466967 4.150475 2.578133 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787764 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944152 6.408334 5.626685 43 H 4.947907 5.465537 7.199478 5.797001 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362566 6.831479 8.593241 6.950166 4.863821 46 H 4.571832 5.323509 6.260933 4.575065 3.717457 47 H 8.306025 8.709659 10.421908 8.682940 6.876285 48 H 7.049858 7.605259 8.620249 6.948035 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308990 6.828972 4.544746 4.997708 22 C 6.662968 7.301160 1.373800 8.015931 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926104 7.810359 1.470278 9.276796 9.178477 25 C 4.912886 4.341657 7.251655 5.585758 5.076144 26 C 9.126870 9.157740 2.511188 10.493895 10.524532 27 C 8.144093 7.609780 2.482893 9.442462 8.977606 28 C 10.326905 10.156534 3.780588 11.685776 11.535625 29 C 9.465691 8.779326 3.762906 10.747277 10.136981 30 C 10.484837 9.992753 4.273869 11.806897 11.365611 31 C 11.831705 11.212105 5.702387 13.139225 12.575094 32 H 2.737900 3.859544 4.307550 3.970047 4.827127 33 H 4.140081 4.492506 3.633503 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169340 5.116344 35 H 4.550028 3.846061 4.098697 5.568040 4.993859 36 H 3.346541 3.010268 5.347816 4.128548 3.849189 37 H 4.527173 4.637219 4.296703 5.489206 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803315 7.103957 4.406805 5.371749 43 H 7.581781 8.340970 2.220628 8.923812 9.593780 44 H 5.799102 4.891739 7.954045 6.368649 5.532807 45 H 9.238825 9.539206 2.745819 10.610369 10.881981 46 H 7.395844 6.665343 2.671190 8.646731 8.018277 47 H 11.250416 11.179513 4.655670 12.619096 12.558328 48 H 9.814844 8.872261 4.630204 11.040434 10.194931 21 22 23 24 25 21 C 0.000000 22 C 6.876635 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825982 2.538497 9.812597 0.000000 25 C 2.091106 7.662526 5.632859 7.949285 0.000000 26 C 8.828450 3.025233 11.105845 1.403814 9.022562 27 C 8.041494 3.778205 9.785967 1.403238 7.817279 28 C 9.876131 4.409238 12.213819 2.425990 9.857293 29 C 9.176556 4.960038 11.021572 2.426899 8.762221 30 C 10.039274 5.218967 12.181351 2.803782 9.743084 31 C 11.268869 6.623844 13.453277 4.232318 10.823842 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824639 6.131946 4.666646 3.871360 34 H 2.646680 4.615638 5.107841 6.067925 4.137771 35 H 6.411161 4.871909 5.726669 4.901807 6.528285 36 H 6.153649 5.781686 4.315398 6.398612 6.582581 37 H 7.009778 4.634385 5.932519 5.354984 7.593357 38 H 3.677001 5.670905 5.123913 5.636879 3.138649 39 H 4.687388 7.285913 3.372849 7.435449 4.275816 40 H 5.059322 8.515698 2.162760 9.990756 6.337131 41 H 5.779089 9.440020 2.145572 9.850986 5.538665 42 H 1.081144 6.945259 5.176478 8.215587 3.150730 43 H 7.614851 1.080596 9.826472 2.948716 8.471019 44 H 3.136871 8.480032 6.223242 8.510733 1.081498 45 H 8.942446 2.727348 11.341574 2.165877 9.362392 46 H 7.479758 4.044895 8.891429 2.147419 7.155826 47 H 10.703512 5.067726 13.198265 3.408811 10.743241 48 H 9.534877 5.902241 11.182528 3.410022 8.901670 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078545 7.521072 8.394646 33 H 5.707919 5.028232 6.822352 6.262733 7.067287 34 H 7.066018 6.564235 8.294464 7.870124 8.655741 35 H 6.256877 4.668182 7.194346 5.858293 7.028505 36 H 7.707892 6.349626 8.765006 7.592281 8.719516 37 H 6.543143 5.512504 7.634137 6.767607 7.736791 38 H 6.934153 5.335407 7.797974 6.410909 7.574376 39 H 8.812273 7.056602 9.703358 8.133842 9.406216 40 H 11.149393 10.263981 12.389973 11.596236 12.600445 41 H 11.223380 9.518511 12.161478 10.600340 11.882883 42 H 9.150954 8.588316 10.278326 9.779035 10.570052 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581306 8.231281 10.303977 9.055979 10.066650 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387442 3.251307 0.000000 34 H 10.019241 2.606014 1.778809 0.000000 35 H 8.269355 3.059450 4.267535 4.749928 0.000000 36 H 9.998166 2.496627 4.717013 4.526614 1.776006 37 H 9.044202 2.473664 4.855102 4.877538 1.774104 38 H 8.744705 4.034321 2.601602 3.461029 3.493566 39 H 10.556946 4.320246 4.530261 4.581015 3.546732 40 H 13.959441 4.494253 6.149639 4.650773 6.436863 41 H 13.029520 5.807201 6.601973 6.115737 5.556079 42 H 11.845409 4.914980 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666875 5.398423 5.927467 44 H 11.051005 6.969050 4.766480 5.190001 7.122773 45 H 4.580784 6.844817 5.863200 7.048909 6.739083 46 H 4.596371 5.574227 4.594879 6.094818 3.779765 47 H 2.676302 8.956376 7.684103 9.112687 8.223816 48 H 2.676193 8.049182 6.786152 8.418392 6.057761 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411312 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767694 2.498410 4.300651 42 H 6.420084 7.187054 4.508346 5.357648 4.703177 43 H 6.815517 5.592629 6.667347 8.347189 9.355416 44 H 7.266685 8.339093 3.662639 4.659948 7.155295 45 H 8.033921 6.786096 7.429931 9.305734 11.177211 46 H 5.498542 4.863301 4.476226 6.057066 9.519885 47 H 9.759711 8.564812 8.809410 10.753057 13.285385 48 H 7.824584 7.156835 6.529959 8.121759 11.946747 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485548 7.610404 0.000000 44 H 5.806062 4.167960 9.290795 0.000000 45 H 11.653443 9.142910 2.248913 10.002750 0.000000 46 H 8.511157 8.086702 4.799163 7.546778 4.298550 47 H 13.206608 11.058723 4.699857 11.195331 2.451375 48 H 10.553474 10.223671 6.348142 9.081129 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741617 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804959775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2845 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 910. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000440 -0.000003144 -0.000002101 2 9 0.000000290 -0.000002304 -0.000000793 3 9 -0.000000160 0.000001456 -0.000000250 4 8 -0.000000195 0.000001497 0.000000604 5 7 0.000000117 -0.000001079 0.000002860 6 7 0.000000075 -0.000000251 -0.000001352 7 7 -0.000000221 0.000000378 0.000003828 8 7 -0.000000061 -0.000001008 0.000005151 9 7 -0.000000272 0.000002387 0.000000011 10 6 -0.000000011 0.000000099 0.000000083 11 6 0.000000110 -0.000000382 -0.000001669 12 6 0.000000101 -0.000001327 0.000001309 13 6 -0.000000044 0.000000435 -0.000000008 14 6 -0.000000034 0.000001097 -0.000002860 15 6 0.000000184 -0.000001065 -0.000001659 16 6 0.000000112 -0.000000761 -0.000000410 17 6 -0.000000256 0.000002013 0.000000312 18 6 0.000000193 -0.000001218 -0.000001444 19 6 0.000000070 -0.000000457 -0.000000516 20 6 -0.000000283 0.000002378 0.000000250 21 6 0.000000113 -0.000001880 0.000003824 22 6 0.000000397 -0.000002822 -0.000001863 23 6 -0.000000127 0.000001136 -0.000000189 24 6 0.000000080 -0.000000473 -0.000001135 25 6 -0.000000217 0.000000251 0.000005168 26 6 0.000000206 -0.000001382 -0.000001249 27 6 -0.000000136 0.000001207 -0.000000727 28 6 0.000000103 -0.000000666 -0.000000931 29 6 -0.000000229 0.000001951 -0.000000453 30 6 -0.000000086 0.000001016 -0.000000534 31 6 -0.000000178 0.000001786 -0.000000248 32 1 0.000000226 -0.000001345 -0.000002146 33 1 0.000000123 -0.000001502 0.000001435 34 1 0.000000262 -0.000002507 0.000000882 35 1 -0.000000157 0.000002078 -0.000002450 36 1 -0.000000090 0.000001587 -0.000002925 37 1 0.000000053 0.000000728 -0.000004109 38 1 -0.000000240 0.000001536 0.000001811 39 1 -0.000000369 0.000002966 0.000000642 40 1 0.000000192 -0.000001424 -0.000000854 41 1 -0.000000435 0.000003604 0.000000519 42 1 0.000000212 -0.000003047 0.000003482 43 1 0.000000509 -0.000003833 -0.000002005 44 1 -0.000000346 0.000001185 0.000006098 45 1 0.000000362 -0.000002674 -0.000001572 46 1 -0.000000200 0.000001914 -0.000000651 47 1 0.000000192 -0.000001373 -0.000001041 48 1 -0.000000373 0.000003240 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001644 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 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= 1.23D-11 DEPred=-3.24D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 8.84D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.82333246D-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: 1.13735 -0.13735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 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 3.30679 -0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87692 0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 0.00000 -0.00000 0.00000 0.00000 2.14804 A28 2.10612 -0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 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0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 -0.00000 -0.00000 -0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 0.00000 2.21209 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A59 2.25481 -0.00000 -0.00000 0.00000 0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08487 -0.00000 0.00000 -0.00000 -0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 -0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 0.00000 -0.00000 0.00000 0.00000 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-3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 0.00000 -0.00080 D117 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 -0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 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 0.000014 0.000004 NO Predicted change in Energy=-8.338288D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751867 -1.712726 2.562065 2 9 0 -3.569346 -1.145695 1.730548 3 9 0 -7.009919 -1.112724 -1.440161 4 8 0 -0.873813 0.292673 -1.257338 5 7 0 -2.132547 2.040590 0.733004 6 7 0 1.550750 -1.017046 0.228931 7 7 0 -1.825358 2.744005 -0.379330 8 7 0 -3.487074 3.761029 0.754687 9 7 0 8.663310 0.924583 -1.671488 10 6 0 -1.561679 -0.208910 -0.138297 11 6 0 -0.886406 -1.561310 0.255647 12 6 0 -1.439514 0.801504 1.027103 13 6 0 -3.038333 -0.457160 -0.476491 14 6 0 -0.805049 -2.512152 -0.941732 15 6 0 0.478815 -1.382255 0.865509 16 6 0 -3.969024 -0.908899 0.460819 17 6 0 -3.519361 -0.240519 -1.770140 18 6 0 2.652606 -0.967581 1.054383 19 6 0 -5.304029 -1.136671 0.169145 20 6 0 -4.850818 -0.454938 -2.114216 21 6 0 -3.124116 2.658685 1.393048 22 6 0 2.404561 -1.314508 2.360308 23 6 0 -5.722122 -0.899999 -1.132113 24 6 0 3.949582 -0.565401 0.490625 25 6 0 -2.667964 3.763302 -0.322899 26 6 0 5.112994 -0.515883 1.274662 27 6 0 4.036557 -0.219673 -0.866572 28 6 0 6.325385 -0.133961 0.724818 29 6 0 5.243988 0.163848 -1.428371 30 6 0 6.398404 0.209076 -0.633940 31 6 0 7.646687 0.603420 -1.205779 32 1 0 -1.526329 -2.011766 1.020308 33 1 0 -0.381737 1.026960 1.184757 34 1 0 -1.860915 0.400224 1.948560 35 1 0 -0.152378 -2.098525 -1.711901 36 1 0 -1.796675 -2.676641 -1.370925 37 1 0 -0.403211 -3.478151 -0.625090 38 1 0 -1.073598 1.247755 -1.313424 39 1 0 -2.815779 0.099155 -2.521707 40 1 0 -5.988856 -1.485946 0.932603 41 1 0 -5.210552 -0.283252 -3.122439 42 1 0 -3.537361 2.281106 2.317999 43 1 0 3.087670 -1.359733 3.196374 44 1 0 -2.682469 4.530198 -1.085328 45 1 0 5.078480 -0.778358 2.326725 46 1 0 3.139379 -0.256179 -1.473900 47 1 0 7.217725 -0.099808 1.340602 48 1 0 5.299166 0.429074 -2.478868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436871 0.000000 3 F 8.753464 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074711 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130953 4.813513 7 N 5.929279 4.756348 6.548237 2.772249 1.351461 8 N 7.155224 5.003500 6.401662 4.786112 2.189777 9 N 9.352503 12.864593 15.806778 9.567003 11.116545 10 C 3.860817 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369804 2.393017 3.841148 12 C 3.671459 2.970286 6.386006 2.407820 1.449870 13 C 5.017457 2.372146 4.139073 2.420147 2.919261 14 C 3.916588 4.080395 6.380223 2.823363 5.029360 15 C 1.749877 4.146307 7.840275 3.023486 4.307278 16 C 5.229549 1.352045 3.591979 3.738471 3.485143 17 C 6.259296 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261119 9.980391 4.400901 5.661278 19 C 6.536955 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660829 21 C 5.958110 3.845184 6.111471 4.205523 1.341979 22 C 1.711924 6.009381 10.154641 5.139858 5.872832 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141731 5.201616 6.621347 25 C 7.071431 5.396979 6.623932 4.017141 2.090296 26 C 4.702050 8.717082 12.437504 6.550317 7.702390 27 C 4.977344 8.090260 11.097350 4.952468 6.762047 28 C 6.077177 9.997039 13.545311 7.479266 8.733004 29 C 6.294781 9.453492 12.320228 6.121547 7.912457 30 C 6.766916 10.333549 13.497418 7.299367 8.831767 31 C 8.191442 11.725221 14.758597 8.526321 10.072624 32 H 2.767059 2.329901 6.077166 3.305130 4.107510 33 H 3.269237 3.896045 7.443201 2.597141 2.072888 34 H 3.415783 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943077 6.933362 2.538685 5.199126 36 H 4.784622 3.886553 5.443211 3.111495 5.176061 37 H 3.822157 4.584080 7.064572 3.852313 5.940668 38 H 5.207320 4.606856 6.389666 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850860 40 H 6.938581 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865811 3.476936 6.140075 4.881740 2.131563 43 H 2.446002 6.819847 11.113945 6.185413 6.699332 44 H 8.004513 6.397770 7.120063 4.610579 3.131596 45 H 4.432608 8.676131 12.666121 7.030107 7.904766 46 H 4.910271 7.487771 10.185434 4.056335 6.159447 47 H 6.775013 10.844668 14.532188 8.507428 9.611351 48 H 7.118725 9.942313 12.448680 6.294157 8.254906 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613805 10.723438 12.710766 0.000000 10 C 3.236535 2.974447 4.501664 10.401245 0.000000 11 C 2.497332 4.452029 5.944729 10.054381 1.562104 12 C 3.589691 2.429041 3.609086 10.457753 1.547261 13 C 4.676620 3.424647 4.417045 11.843381 1.535092 14 C 3.025819 5.383727 7.030213 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873771 2.558903 16 C 5.525702 4.317971 4.703921 12.941571 2.577641 17 C 5.505026 3.702889 4.731615 12.238655 2.548810 18 C 1.377645 5.990289 7.755336 6.865801 4.445027 19 C 6.856083 5.240384 5.256582 14.238092 3.867873 20 C 6.840057 4.732492 5.278710 13.591569 3.844895 21 C 6.059748 2.198949 1.324540 12.302109 3.606845 22 C 2.315221 6.470654 7.940432 7.774371 4.816268 23 C 7.400054 5.387970 5.502785 14.510709 4.332961 24 C 2.454967 6.712594 8.607646 5.395741 5.558474 25 C 6.399515 1.323683 1.353564 11.759030 4.127519 26 C 3.746238 7.842403 9.618915 4.833165 6.829491 27 C 2.831107 6.586565 8.664842 4.833638 5.645419 28 C 4.880869 8.714152 10.557281 3.511223 7.934505 29 C 4.216772 7.598246 9.692104 3.511351 6.936883 30 C 5.074216 8.609353 10.595628 2.591960 7.986445 31 C 6.468752 9.746012 11.737740 1.163423 9.305558 32 H 3.329289 4.966464 6.102478 10.940597 2.143339 33 H 2.970870 2.734713 4.159713 9.485857 2.161044 34 H 4.074953 3.303581 3.919788 11.141769 2.194438 35 H 2.799477 5.293837 7.179040 9.319720 2.834255 36 H 4.064364 5.510671 6.987079 11.066637 2.768446 37 H 3.256433 6.387342 7.988725 10.133155 3.502421 38 H 3.794125 1.917405 4.051974 9.748847 1.934172 39 H 5.280009 3.544848 4.959306 11.540090 2.710778 40 H 7.586876 6.078518 5.815610 15.075739 4.730490 41 H 7.581909 5.305514 5.861629 14.001720 4.714329 42 H 6.413337 3.228129 2.153288 12.907848 4.017075 43 H 3.359356 7.332405 8.683967 7.746092 5.836169 44 H 7.100658 2.103225 2.150503 11.919343 4.961067 45 H 4.111276 8.209309 9.820695 5.633535 7.105795 46 H 2.449958 5.903202 8.063153 5.652172 4.887333 47 H 5.847371 9.634458 11.394827 3.494535 8.903762 48 H 4.845004 7.779833 9.937596 3.494976 7.277121 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070341 0.000000 15 C 1.505929 2.911169 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814224 4.491227 17 C 3.575018 3.638151 1.397087 3.635116 4.922969 18 C 3.676289 4.458234 5.915309 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833923 5.829796 20 C 4.749408 4.804532 2.442796 4.687760 6.176056 21 C 4.910131 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586051 6.197384 4.758090 2.438752 23 C 5.074185 5.089013 2.797976 5.178116 6.532586 24 C 4.943058 5.585570 7.055351 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174472 6.688210 8.337512 6.627271 4.732190 27 C 5.224455 5.883550 7.089614 5.357449 4.124225 28 C 7.366639 7.826885 9.445994 7.699109 5.980001 29 C 6.587398 7.148787 8.359938 6.632393 5.509918 30 C 7.549443 8.033865 9.461536 7.706462 6.310485 31 C 8.923872 9.358635 10.762264 9.011568 7.720850 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718940 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092924 3.427759 5.606967 6.468850 41 H 5.634104 5.711052 3.427801 5.397400 7.034233 42 H 5.103432 2.873430 3.944148 6.408331 5.626688 43 H 4.947907 5.465535 7.199477 5.797003 3.498508 44 H 6.490802 4.462114 5.036969 7.289720 6.982591 45 H 6.362565 6.831488 8.593243 6.950163 4.863821 46 H 4.571832 5.323530 6.260938 4.575056 3.717457 47 H 8.306025 8.709675 10.421912 8.682935 6.876285 48 H 7.049858 7.605284 8.620256 6.948024 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648440 6.826399 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782933 4.308986 6.828983 4.544743 4.997705 22 C 6.662970 7.301159 1.373800 8.015933 8.567425 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810360 1.470278 9.276800 9.178477 25 C 4.912885 4.341655 7.251663 5.585757 5.076142 26 C 9.126876 9.157740 2.511187 10.493899 10.524531 27 C 8.144098 7.609781 2.482893 9.442465 8.977606 28 C 10.326911 10.156535 3.780588 11.685781 11.535626 29 C 9.465697 8.779328 3.762906 10.747282 10.136981 30 C 10.484843 9.992755 4.273869 11.806901 11.365612 31 C 11.831712 11.212108 5.702387 13.139230 12.575095 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633514 5.471903 5.749081 34 H 2.893320 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846056 4.098695 5.568034 4.993853 36 H 3.346536 3.010268 5.347814 4.128542 3.849187 37 H 4.527171 4.637218 4.296698 5.489203 5.580190 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657852 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716394 4.803312 7.103969 4.406800 5.371745 43 H 7.581783 8.340968 2.220628 8.923815 9.593780 44 H 5.799101 4.891737 7.954053 6.368648 5.532804 45 H 9.238830 9.539206 2.745819 10.610374 10.881981 46 H 7.395849 6.665345 2.671191 8.646734 8.018277 47 H 11.250423 11.179514 4.655670 12.619101 12.558329 48 H 9.814850 8.872264 4.630204 11.040438 10.194931 21 22 23 24 25 21 C 0.000000 22 C 6.876637 0.000000 23 C 5.078416 8.855044 0.000000 24 C 7.826002 2.538497 9.812598 0.000000 25 C 2.091106 7.662524 5.632857 7.949303 0.000000 26 C 8.828470 3.025233 11.105847 1.403814 9.022579 27 C 8.041521 3.778205 9.785968 1.403238 7.817306 28 C 9.876156 4.409238 12.213821 2.425990 9.857317 29 C 9.176588 4.960038 11.021574 2.426899 8.762255 30 C 10.039305 5.218967 12.181353 2.803782 9.743116 31 C 11.268904 6.623844 13.453280 4.232318 10.823879 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197899 3.824637 6.131946 4.666664 3.871360 34 H 2.646680 4.615640 5.107841 6.067939 4.137771 35 H 6.411161 4.871911 5.726662 4.901803 6.528286 36 H 6.153646 5.781687 4.315393 6.398607 6.582581 37 H 7.009776 4.634387 5.932516 5.354974 7.593357 38 H 3.677001 5.670899 5.123914 5.636885 3.138650 39 H 4.687385 7.285909 3.372849 7.435448 4.275813 40 H 5.059320 8.515702 2.162760 9.990760 6.337130 41 H 5.779086 9.440019 2.145572 9.850984 5.538662 42 H 1.081144 6.945263 5.176474 8.215608 3.150730 43 H 7.614850 1.080596 9.826473 2.948716 8.471014 44 H 3.136871 8.480028 6.223240 8.510750 1.081498 45 H 8.942460 2.727348 11.341576 2.165877 9.362402 46 H 7.479785 4.044895 8.891429 2.147419 7.155855 47 H 10.703537 5.067726 13.198267 3.408812 10.743263 48 H 9.534913 5.902241 11.182530 3.410022 8.901710 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521072 8.394645 33 H 5.707934 5.028256 6.822372 6.262761 7.067312 34 H 7.066032 6.564254 8.294481 7.870145 8.655761 35 H 6.256873 4.668174 7.194340 5.858284 7.028497 36 H 7.707888 6.349619 8.765000 7.592273 8.719509 37 H 6.543135 5.512490 7.634126 6.767590 7.736776 38 H 6.934157 5.335420 7.797982 6.410925 7.574389 39 H 8.812272 7.056602 9.703357 8.133843 9.406217 40 H 11.149399 10.263985 12.389979 11.596241 12.600451 41 H 11.223378 9.518509 12.161477 10.600338 11.882882 42 H 9.150975 8.588343 10.278353 9.779067 10.570084 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581322 8.231309 10.304001 9.056015 10.066683 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387469 3.251306 0.000000 34 H 10.019264 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267539 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044185 2.473664 4.855104 4.877538 1.774104 38 H 8.744720 4.034321 2.601602 3.461029 3.493568 39 H 10.556948 4.320248 4.530260 4.581015 3.546729 40 H 13.959447 4.494254 6.149639 4.650774 6.436857 41 H 13.029519 5.807203 6.601973 6.115737 5.556073 42 H 11.845445 4.914977 3.579817 2.546502 6.846851 43 H 6.634572 5.142897 4.666871 5.398424 5.927469 44 H 11.051043 6.969049 4.766480 5.190001 7.122774 45 H 4.580784 6.844817 5.863210 7.048920 6.739082 46 H 4.596371 5.574226 4.594906 6.094838 3.779755 47 H 2.676302 8.956375 7.684121 9.112703 8.223811 48 H 2.676193 8.049181 6.786182 8.418415 6.057750 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990869 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929338 6.131453 6.056197 4.951083 0.000000 41 H 4.522241 6.289249 4.767694 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357644 4.703173 43 H 6.815518 5.592632 6.667340 8.347186 9.355421 44 H 7.266686 8.339094 3.662639 4.659946 7.155294 45 H 8.033919 6.786091 7.429931 9.305732 11.177217 46 H 5.498534 4.863284 4.476242 6.057067 9.519888 47 H 9.759706 8.564801 8.809416 10.753056 13.285391 48 H 7.824575 7.156816 6.529978 8.121762 11.946752 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610406 0.000000 44 H 5.806059 4.167960 9.290789 0.000000 45 H 11.653441 9.142927 2.248913 10.002760 0.000000 46 H 8.511155 8.086728 4.799163 7.546807 4.298550 47 H 13.206606 11.058749 4.699857 11.195353 2.451375 48 H 10.553472 10.223706 6.348142 9.081171 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801361673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000432 -0.000003156 -0.000002129 2 9 0.000000308 -0.000002306 -0.000000759 3 9 -0.000000154 0.000001467 -0.000000238 4 8 -0.000000182 0.000001470 0.000000588 5 7 0.000000076 -0.000001023 0.000002923 6 7 0.000000059 -0.000000218 -0.000001363 7 7 -0.000000189 0.000000367 0.000003735 8 7 0.000000017 -0.000001061 0.000005225 9 7 -0.000000270 0.000002399 0.000000011 10 6 0.000000000 0.000000047 0.000000131 11 6 0.000000071 -0.000000320 -0.000001695 12 6 0.000000108 -0.000001353 0.000001313 13 6 -0.000000045 0.000000446 -0.000000057 14 6 -0.000000018 0.000001103 -0.000002866 15 6 0.000000190 -0.000001115 -0.000001652 16 6 0.000000088 -0.000000758 -0.000000435 17 6 -0.000000244 0.000001997 0.000000330 18 6 0.000000187 -0.000001211 -0.000001413 19 6 0.000000053 -0.000000449 -0.000000533 20 6 -0.000000291 0.000002373 0.000000262 21 6 0.000000043 -0.000001871 0.000003846 22 6 0.000000415 -0.000002853 -0.000001852 23 6 -0.000000132 0.000001138 -0.000000180 24 6 0.000000102 -0.000000473 -0.000001127 25 6 -0.000000237 0.000000227 0.000005161 26 6 0.000000219 -0.000001377 -0.000001267 27 6 -0.000000120 0.000001201 -0.000000762 28 6 0.000000093 -0.000000642 -0.000000991 29 6 -0.000000185 0.000001942 -0.000000404 30 6 -0.000000042 0.000001042 -0.000000535 31 6 -0.000000267 0.000001755 -0.000000211 32 1 0.000000224 -0.000001347 -0.000002131 33 1 0.000000119 -0.000001504 0.000001432 34 1 0.000000262 -0.000002497 0.000000864 35 1 -0.000000164 0.000002077 -0.000002437 36 1 -0.000000091 0.000001592 -0.000002921 37 1 0.000000053 0.000000726 -0.000004106 38 1 -0.000000246 0.000001564 0.000001803 39 1 -0.000000356 0.000002955 0.000000641 40 1 0.000000196 -0.000001415 -0.000000854 41 1 -0.000000438 0.000003603 0.000000513 42 1 0.000000234 -0.000003021 0.000003453 43 1 0.000000511 -0.000003834 -0.000002012 44 1 -0.000000341 0.000001198 0.000006075 45 1 0.000000360 -0.000002681 -0.000001565 46 1 -0.000000211 0.000001915 -0.000000645 47 1 0.000000183 -0.000001375 -0.000001046 48 1 -0.000000378 0.000003254 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001644 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 0.000000022 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 Trust test= 0.00D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.29321658D-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= 5.24893227D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002941 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 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1.86948 A3 2.09800 -0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 -0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 0.00000 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2.25481 -0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 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1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04685 0.00000 0.00000 0.00000 0.00000 0.04685 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07263 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92647 0.00000 0.00000 0.00002 0.00002 1.92649 D64 -1.24648 0.00000 0.00000 0.00002 0.00002 -1.24646 D65 -2.17324 0.00000 0.00000 0.00002 0.00002 -2.17321 D66 0.93700 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.598801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712775 2.562055 2 9 0 -3.569340 -1.145678 1.730558 3 9 0 -7.009932 -1.112701 -1.440131 4 8 0 -0.873814 0.292646 -1.257354 5 7 0 -2.132519 2.040588 0.732984 6 7 0 1.550743 -1.017056 0.228931 7 7 0 -1.825332 2.743991 -0.379358 8 7 0 -3.487026 3.761043 0.754666 9 7 0 8.663286 0.924657 -1.671463 10 6 0 -1.561677 -0.208924 -0.138305 11 6 0 -0.886412 -1.561326 0.255643 12 6 0 -1.439496 0.801497 1.027087 13 6 0 -3.038334 -0.457164 -0.476489 14 6 0 -0.805061 -2.512173 -0.941733 15 6 0 0.478810 -1.382278 0.865505 16 6 0 -3.969024 -0.908889 0.460830 17 6 0 -3.519368 -0.240529 -1.770138 18 6 0 2.652600 -0.967600 1.054382 19 6 0 -5.304033 -1.136650 0.169165 20 6 0 -4.850829 -0.454939 -2.114204 21 6 0 -3.124075 2.658699 1.393032 22 6 0 2.404559 -1.314551 2.360302 23 6 0 -5.722131 -0.899985 -1.132092 24 6 0 3.949573 -0.565404 0.490630 25 6 0 -2.667927 3.763297 -0.322927 26 6 0 5.112986 -0.515893 1.274665 27 6 0 4.036543 -0.219649 -0.866561 28 6 0 6.325373 -0.133951 0.724826 29 6 0 5.243970 0.163892 -1.428355 30 6 0 6.398388 0.209112 -0.633925 31 6 0 7.646667 0.603476 -1.205758 32 1 0 -1.526338 -2.011775 1.020306 33 1 0 -0.381716 1.026943 1.184734 34 1 0 -1.860896 0.400227 1.948549 35 1 0 -0.152386 -2.098553 -1.711902 36 1 0 -1.796688 -2.676656 -1.370927 37 1 0 -0.403232 -3.478174 -0.625087 38 1 0 -1.073592 1.247730 -1.313446 39 1 0 -2.815787 0.099133 -2.521711 40 1 0 -5.988858 -1.485914 0.932630 41 1 0 -5.210567 -0.283259 -3.122426 42 1 0 -3.537316 2.281133 2.317991 43 1 0 3.087669 -1.359786 3.196366 44 1 0 -2.682430 4.530187 -1.085363 45 1 0 5.078475 -0.778388 2.326723 46 1 0 3.139364 -0.256149 -1.473889 47 1 0 7.217714 -0.099805 1.340609 48 1 0 5.299145 0.429138 -2.478847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610036 4.273436 6.297647 0.000000 5 N 5.074732 3.634818 6.201195 2.932761 0.000000 6 N 2.562362 5.337291 8.722389 3.130949 4.813489 7 N 5.929302 4.756347 6.548236 2.772247 1.351461 8 N 7.155245 5.003503 6.401670 4.786113 2.189777 9 N 9.352503 12.864571 15.806775 9.566985 11.116478 10 C 3.860828 2.898426 5.674068 1.406058 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671479 2.970286 6.386006 2.407820 1.449870 13 C 5.017461 2.372146 4.139073 2.420147 2.919263 14 C 3.916578 4.080402 6.380231 2.823359 5.029359 15 C 1.749877 4.146302 7.840274 3.023491 4.307275 16 C 5.229548 1.352045 3.591979 3.738471 3.485145 17 C 6.259300 3.616167 3.612980 2.747031 3.659572 18 C 2.537943 6.261107 9.980390 4.400902 5.661259 19 C 6.536952 2.333921 2.345315 4.868746 4.524515 20 C 7.405385 4.111147 2.355579 4.136390 4.660831 21 C 5.958130 3.845188 6.111478 4.205524 1.341979 22 C 1.711924 6.009373 10.154638 5.139868 5.872835 23 C 7.497998 3.590214 1.341107 4.994421 5.001079 24 C 3.979020 7.642525 11.141729 5.201611 6.621312 25 C 7.071455 5.396979 6.623935 4.017140 2.090296 26 C 4.702050 8.717067 12.437501 6.550315 7.702360 27 C 4.977344 8.090243 11.097349 4.952451 6.761993 28 C 6.077178 9.997022 13.545308 7.479260 8.732962 29 C 6.294780 9.453473 12.320225 6.121528 7.912394 30 C 6.766916 10.333530 13.497415 7.299353 8.831711 31 C 8.191442 11.725199 14.758594 8.526304 10.072561 32 H 2.767056 2.329901 6.077161 3.305130 4.107512 33 H 3.269263 3.896044 7.443201 2.597142 2.072888 34 H 3.415800 2.314330 6.347021 3.356147 2.059651 35 H 4.385568 4.943084 6.933376 2.538682 5.199123 36 H 4.784614 3.886566 5.443221 3.111487 5.176062 37 H 3.822140 4.584086 7.064577 3.852311 5.940667 38 H 5.207340 4.606855 6.389665 0.977365 2.436766 39 H 6.469608 4.494351 4.497689 2.325362 3.850863 40 H 6.938576 2.570314 2.609957 5.841488 5.229477 41 H 8.361067 5.195079 2.599193 4.755795 5.453332 42 H 5.865828 3.476943 6.140086 4.881742 2.131563 43 H 2.446003 6.819839 11.113941 6.185426 6.699339 44 H 8.004538 6.397770 7.120065 4.610578 3.131596 45 H 4.432608 8.676118 12.666118 7.030112 7.904750 46 H 4.910270 7.487754 10.185433 4.056311 6.159386 47 H 6.775014 10.844651 14.532185 8.507424 9.611314 48 H 7.118724 9.942292 12.448678 6.294132 8.254833 6 7 8 9 10 6 N 0.000000 7 N 5.090518 0.000000 8 N 6.963170 2.254247 0.000000 9 N 7.613804 10.723368 12.710675 0.000000 10 C 3.236526 2.974446 4.501666 10.401223 0.000000 11 C 2.497332 4.452027 5.944730 10.054381 1.562104 12 C 3.589668 2.429041 3.609086 10.457703 1.547261 13 C 4.676615 3.424646 4.417051 11.843366 1.535092 14 C 3.025829 5.383723 7.030216 10.099203 2.554000 15 C 1.299097 4.887213 6.495682 8.873771 2.558903 16 C 5.525695 4.317970 4.703926 12.941554 2.577641 17 C 5.505025 3.702889 4.731623 12.238646 2.548810 18 C 1.377645 5.990275 7.755314 6.865801 4.445022 19 C 6.856079 5.240383 5.256589 14.238079 3.867873 20 C 6.840057 4.732492 5.278720 13.591564 3.844896 21 C 6.059722 2.198949 1.324540 12.302029 3.606847 22 C 2.315221 6.470663 7.940433 7.774371 4.816272 23 C 7.400053 5.387969 5.502793 14.510702 4.332961 24 C 2.454966 6.712563 8.607604 5.395741 5.558463 25 C 6.399492 1.323683 1.353564 11.758946 4.127519 26 C 3.746238 7.842378 9.618876 4.833165 6.829483 27 C 2.831107 6.586510 8.664778 4.833638 5.645400 28 C 4.880869 8.714114 10.557227 3.511223 7.934493 29 C 4.216771 7.598180 9.692026 3.511351 6.936862 30 C 5.074216 8.609296 10.595556 2.591959 7.986427 31 C 6.468751 9.745948 11.737657 1.163423 9.305538 32 H 3.329290 4.966465 6.102482 10.940599 2.143339 33 H 2.970840 2.734715 4.159713 9.485799 2.161043 34 H 4.074931 3.303581 3.919788 11.141720 2.194438 35 H 2.799485 5.293831 7.179042 9.319738 2.834256 36 H 4.064371 5.510666 6.987084 11.066654 2.768445 37 H 3.256450 6.387338 7.988727 10.133192 3.502421 38 H 3.794116 1.917402 4.051974 9.748813 1.934172 39 H 5.280009 3.544849 4.959314 11.540084 2.710777 40 H 7.586871 6.078516 5.815616 15.075725 4.730491 41 H 7.581911 5.305514 5.861639 14.001720 4.714329 42 H 6.413311 3.228129 2.153288 12.907767 4.017079 43 H 3.359356 7.332419 8.683973 7.746092 5.836174 44 H 7.100636 2.103225 2.150503 11.919255 4.961066 45 H 4.111276 8.209299 9.820672 5.633535 7.105792 46 H 2.449957 5.903139 8.063084 5.652172 4.887310 47 H 5.847370 9.634425 11.394776 3.494535 8.903752 48 H 4.845003 7.779754 9.937504 3.494976 7.277097 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527045 2.530070 0.000000 14 C 1.531155 3.906298 3.070345 0.000000 15 C 1.505929 2.911165 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814232 4.491224 17 C 3.575017 3.638152 1.397087 3.635118 4.922970 18 C 3.676289 4.458217 5.915306 4.280841 2.221035 19 C 4.438829 4.407617 2.451930 4.833932 5.829794 20 C 4.749407 4.804533 2.442796 4.687764 6.176057 21 C 4.910132 2.533954 3.634703 6.129182 5.439537 22 C 3.914202 4.586052 6.197385 4.758087 2.438752 23 C 5.074185 5.089013 2.797976 5.178123 6.532585 24 C 4.943059 5.585541 7.055344 5.333678 3.585249 25 C 5.644479 3.479058 4.239467 6.575311 6.147461 26 C 6.174472 6.688186 8.337506 6.627280 4.732190 27 C 5.224455 5.883507 7.089602 5.357467 4.124224 28 C 7.366639 7.826853 9.445986 7.699120 5.980001 29 C 6.587398 7.148738 8.359924 6.632413 5.509917 30 C 7.549443 8.033822 9.461524 7.706479 6.310484 31 C 8.923872 9.358587 10.762250 9.011586 7.720849 32 H 1.094130 2.814620 2.635022 2.149473 2.107332 33 H 2.795901 1.092967 3.466967 4.150473 2.578131 34 H 2.768256 1.089811 2.828832 4.236814 3.134411 35 H 2.167635 4.191539 3.542470 1.090975 2.748543 36 H 2.172163 4.239764 2.695894 1.092971 3.443099 37 H 2.164129 4.703095 4.011527 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787763 3.751629 39 H 3.767400 3.870589 2.131180 3.654896 4.951988 40 H 5.147714 5.092923 3.427759 5.606977 6.468847 41 H 5.634104 5.711053 3.427801 5.397404 7.034234 42 H 5.103435 2.873430 3.944156 6.408337 5.626683 43 H 4.947907 5.465540 7.199479 5.796999 3.498508 44 H 6.490802 4.462114 5.036970 7.289717 6.982591 45 H 6.362566 6.831474 8.593240 6.950167 4.863822 46 H 4.571831 5.323481 6.260924 4.575077 3.717456 47 H 8.306025 8.709646 10.421904 8.682945 6.876285 48 H 7.049858 7.605229 8.620239 6.948048 6.140158 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648433 6.826400 0.000000 19 C 1.385349 2.783695 8.007508 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782939 4.308994 6.828960 4.544750 4.997713 22 C 6.662966 7.301162 1.373800 8.015928 8.567426 23 C 2.368726 2.386241 8.655712 1.387114 1.386282 24 C 7.926099 7.810358 1.470278 9.276792 9.178477 25 C 4.912886 4.341658 7.251646 5.585758 5.076146 26 C 9.126866 9.157739 2.511188 10.493891 10.524531 27 C 8.144086 7.609776 2.482893 9.442456 8.977604 28 C 10.326899 10.156532 3.780588 11.685771 11.535624 29 C 9.465682 8.779321 3.762906 10.747271 10.136978 30 C 10.484829 9.992749 4.273869 11.806891 11.365609 31 C 11.831696 11.212101 5.702387 13.139219 12.575091 32 H 2.737899 3.859541 4.307550 3.970045 4.827125 33 H 4.140080 4.492506 3.633492 5.471903 5.749082 34 H 2.893319 4.121860 4.800222 4.169339 5.116344 35 H 4.550032 3.846064 4.098699 5.568045 4.993864 36 H 3.346547 3.010267 5.347818 4.128555 3.849190 37 H 4.527176 4.637218 4.296709 5.489209 5.580192 38 H 4.022758 2.899190 4.939515 5.077404 4.219931 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657844 1.083444 3.411923 41 H 3.843509 2.165794 8.929919 3.401703 1.084157 42 H 3.716403 4.803321 7.103944 4.406811 5.371756 43 H 7.581779 8.340973 2.220627 8.923810 9.593781 44 H 5.799102 4.891740 7.954038 6.368649 5.532807 45 H 9.238822 9.539207 2.745819 10.610367 10.881982 46 H 7.395836 6.665338 2.671190 8.646725 8.018274 47 H 11.250411 11.179512 4.655670 12.619092 12.558328 48 H 9.814834 8.872254 4.630204 11.040427 10.194927 21 22 23 24 25 21 C 0.000000 22 C 6.876635 0.000000 23 C 5.078423 8.855042 0.000000 24 C 7.825961 2.538497 9.812595 0.000000 25 C 2.091106 7.662530 5.632860 7.949266 0.000000 26 C 8.828432 3.025234 11.105844 1.403814 9.022548 27 C 8.041462 3.778205 9.785964 1.403238 7.817245 28 C 9.876106 4.409239 12.213816 2.425990 9.857271 29 C 9.176517 4.960038 11.021569 2.426899 8.762181 30 C 10.039239 5.218967 12.181348 2.803782 9.743050 31 C 11.268830 6.623844 13.453274 4.232318 10.823802 32 H 4.950255 4.211135 4.844953 5.688422 6.038126 33 H 3.197898 3.824641 6.131946 4.666627 3.871361 34 H 2.646680 4.615637 5.107840 6.067909 4.137771 35 H 6.411162 4.871907 5.726674 4.901812 6.528283 36 H 6.153652 5.781684 4.315403 6.398616 6.582580 37 H 7.009779 4.634382 5.932521 5.354994 7.593356 38 H 3.677001 5.670912 5.123912 5.636872 3.138648 39 H 4.687392 7.285916 3.372849 7.435449 4.275818 40 H 5.059325 8.515695 2.162760 9.990751 6.337131 41 H 5.779094 9.440022 2.145572 9.850987 5.538667 42 H 1.081144 6.945257 5.176485 8.215566 3.150730 43 H 7.614853 1.080596 9.826471 2.948716 8.471026 44 H 3.136871 8.480037 6.223241 8.510715 1.081498 45 H 8.942437 2.727348 11.341573 2.165877 9.362388 46 H 7.479722 4.044895 8.891425 2.147419 7.155787 47 H 10.703490 5.067726 13.198262 3.408811 10.743222 48 H 9.534832 5.902240 11.182524 3.410022 8.901620 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141469 8.078546 7.521073 8.394647 33 H 5.707905 5.028202 6.822333 6.262702 7.067260 34 H 7.066005 6.564213 8.294447 7.870099 8.655719 35 H 6.256880 4.668192 7.194350 5.858303 7.028513 36 H 7.707895 6.349634 8.765010 7.592291 8.719524 37 H 6.543151 5.512522 7.634148 6.767627 7.736807 38 H 6.934150 5.335390 7.797967 6.410889 7.574362 39 H 8.812274 7.056598 9.703358 8.133837 9.406214 40 H 11.149389 10.263976 12.389967 11.596230 12.600439 41 H 11.223381 9.518510 12.161479 10.600338 11.882883 42 H 9.150934 8.588284 10.278299 9.778998 10.570018 43 H 2.916676 4.325234 4.253694 5.325343 5.300324 44 H 9.581293 8.231247 10.303955 9.055938 10.066615 45 H 1.084859 3.405125 2.129819 3.875035 3.388622 46 H 3.393700 1.084025 3.872975 2.146596 3.397535 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387413 3.251308 0.000000 34 H 10.019217 2.606016 1.778809 0.000000 35 H 8.269363 3.059450 4.267531 4.749928 0.000000 36 H 9.998175 2.496628 4.717011 4.526616 1.776006 37 H 9.044220 2.473663 4.855100 4.877539 1.774105 38 H 8.744688 4.034321 2.601604 3.461029 3.493564 39 H 10.556943 4.320243 4.530262 4.581016 3.546733 40 H 13.959434 4.494252 6.149639 4.650773 6.436869 41 H 13.029520 5.807197 6.601974 6.115737 5.556084 42 H 11.845370 4.914985 3.579815 2.546503 6.846855 43 H 6.634573 5.142896 4.666880 5.398424 5.927464 44 H 11.050964 6.969050 4.766481 5.190001 7.122771 45 H 4.580784 6.844818 5.863194 7.048902 6.739083 46 H 4.596371 5.574227 4.594845 6.094794 3.779778 47 H 2.676302 8.956376 7.684087 9.112672 8.223819 48 H 2.676192 8.049183 6.786116 8.418364 6.057773 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990861 4.822591 0.000000 39 H 3.172990 4.713251 2.411311 0.000000 40 H 4.929354 6.131460 6.056195 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420090 7.187058 4.508346 5.357653 4.703182 43 H 6.815515 5.592625 6.667355 8.347193 9.355412 44 H 7.266682 8.339092 3.662637 4.659949 7.155294 45 H 8.033922 6.786099 7.429934 9.305737 11.177207 46 H 5.498551 4.863322 4.476203 6.057061 9.519879 47 H 9.759715 8.564821 8.809405 10.753057 13.285379 48 H 7.824595 7.156858 6.529933 8.121753 11.946741 41 42 43 44 45 41 H 0.000000 42 H 6.242916 0.000000 43 H 10.485550 7.610404 0.000000 44 H 5.806063 4.167960 9.290803 0.000000 45 H 11.653445 9.142899 2.248914 10.002747 0.000000 46 H 8.511155 8.086668 4.799163 7.546738 4.298550 47 H 13.206609 11.058698 4.699858 11.195313 2.451375 48 H 10.553471 10.223628 6.348142 9.081076 4.959871 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741614 0.0622696 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1809159761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2416 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2254 2093. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000453 -0.000003156 -0.000002047 2 9 0.000000279 -0.000002302 -0.000000797 3 9 -0.000000175 0.000001454 -0.000000266 4 8 -0.000000210 0.000001499 0.000000598 5 7 -0.000000222 -0.000000926 0.000003041 6 7 0.000000090 -0.000000274 -0.000001389 7 7 -0.000000081 0.000000358 0.000003711 8 7 -0.000000158 -0.000001266 0.000005399 9 7 -0.000000280 0.000002391 0.000000013 10 6 -0.000000027 0.000000126 0.000000030 11 6 0.000000144 -0.000000472 -0.000001659 12 6 0.000000132 -0.000001378 0.000001305 13 6 -0.000000070 0.000000411 0.000000084 14 6 -0.000000050 0.000001105 -0.000002859 15 6 0.000000152 -0.000000992 -0.000001642 16 6 0.000000119 -0.000000734 -0.000000499 17 6 -0.000000240 0.000002024 0.000000325 18 6 0.000000208 -0.000001216 -0.000001521 19 6 0.000000094 -0.000000456 -0.000000511 20 6 -0.000000264 0.000002393 0.000000226 21 6 0.000000162 -0.000001877 0.000003866 22 6 0.000000327 -0.000002813 -0.000001815 23 6 -0.000000124 0.000001110 -0.000000117 24 6 0.000000071 -0.000000451 -0.000001204 25 6 -0.000000096 0.000000334 0.000005026 26 6 0.000000197 -0.000001388 -0.000001203 27 6 -0.000000093 0.000001208 -0.000000701 28 6 0.000000140 -0.000000654 -0.000000932 29 6 -0.000000235 0.000001949 -0.000000464 30 6 -0.000000177 0.000001000 -0.000000568 31 6 -0.000000150 0.000001775 -0.000000253 32 1 0.000000243 -0.000001343 -0.000002161 33 1 0.000000138 -0.000001493 0.000001443 34 1 0.000000269 -0.000002494 0.000000870 35 1 -0.000000159 0.000002067 -0.000002453 36 1 -0.000000075 0.000001582 -0.000002921 37 1 0.000000052 0.000000728 -0.000004112 38 1 -0.000000229 0.000001536 0.000001813 39 1 -0.000000382 0.000002974 0.000000638 40 1 0.000000195 -0.000001426 -0.000000859 41 1 -0.000000439 0.000003607 0.000000507 42 1 0.000000277 -0.000003001 0.000003332 43 1 0.000000523 -0.000003838 -0.000001979 44 1 -0.000000346 0.000001222 0.000006061 45 1 0.000000365 -0.000002673 -0.000001577 46 1 -0.000000183 0.000001917 -0.000000657 47 1 0.000000210 -0.000001372 -0.000001023 48 1 -0.000000374 0.000003224 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 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= -1.50D-11 DEPred=-5.60D-12 R= 2.68D+00 Trust test= 2.68D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.31354190D-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= 5.24893224D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009876 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92023 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 -3.14123 D102 0.00154 -0.00000 0.00000 -0.00002 -0.00002 0.00152 D103 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D104 -3.14034 0.00000 0.00000 -0.00001 -0.00001 -3.14035 D105 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D106 0.00076 0.00000 0.00000 0.00001 0.00001 0.00076 D107 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00001 0.00001 3.14021 D112 -0.00080 -0.00000 0.00000 0.00001 0.00001 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00020 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000649 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-2.466820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712701 2.562052 2 9 0 -3.569346 -1.145727 1.730531 3 9 0 -7.009915 -1.112723 -1.440183 4 8 0 -0.873818 0.292708 -1.257325 5 7 0 -2.132570 2.040584 0.733044 6 7 0 1.550757 -1.017041 0.228915 7 7 0 -1.825384 2.744021 -0.379278 8 7 0 -3.487112 3.761011 0.754754 9 7 0 8.663344 0.924502 -1.671499 10 6 0 -1.561683 -0.208898 -0.138294 11 6 0 -0.886401 -1.561299 0.255629 12 6 0 -1.439527 0.801499 1.027122 13 6 0 -3.038334 -0.457151 -0.476495 14 6 0 -0.805039 -2.512123 -0.941764 15 6 0 0.478820 -1.382244 0.865493 16 6 0 -3.969024 -0.908913 0.460806 17 6 0 -3.519362 -0.240490 -1.770142 18 6 0 2.652609 -0.967566 1.054371 19 6 0 -5.304027 -1.136687 0.169125 20 6 0 -4.850817 -0.454911 -2.114223 21 6 0 -3.124146 2.658659 1.393096 22 6 0 2.404560 -1.314484 2.360299 23 6 0 -5.722119 -0.899995 -1.132129 24 6 0 3.949590 -0.565399 0.490615 25 6 0 -2.668000 3.763309 -0.322830 26 6 0 5.112972 -0.515753 1.274687 27 6 0 4.036601 -0.219815 -0.866617 28 6 0 6.325370 -0.133852 0.724843 29 6 0 5.244038 0.163684 -1.428417 30 6 0 6.398426 0.209036 -0.633950 31 6 0 7.646716 0.603357 -1.205789 32 1 0 -1.526320 -2.011770 1.020284 33 1 0 -0.381752 1.026961 1.184781 34 1 0 -1.860926 0.400201 1.948573 35 1 0 -0.152372 -2.098481 -1.711928 36 1 0 -1.796665 -2.676613 -1.370958 37 1 0 -0.403195 -3.478124 -0.625136 38 1 0 -1.073609 1.247790 -1.313397 39 1 0 -2.815780 0.099201 -2.521702 40 1 0 -5.988853 -1.485980 0.932577 41 1 0 -5.210550 -0.283210 -3.122443 42 1 0 -3.537389 2.281059 2.318040 43 1 0 3.087667 -1.359711 3.196364 44 1 0 -2.682510 4.530219 -1.085246 45 1 0 5.078428 -0.778102 2.326780 46 1 0 3.139446 -0.256416 -1.473973 47 1 0 7.217687 -0.099598 1.340655 48 1 0 5.299245 0.428794 -2.478941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436863 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610006 4.273436 6.297647 0.000000 5 N 5.074682 3.634816 6.201189 2.932762 0.000000 6 N 2.562363 5.337309 8.722393 3.130961 4.813535 7 N 5.929251 4.756347 6.548233 2.772252 1.351461 8 N 7.155192 5.003497 6.401654 4.786114 2.189776 9 N 9.352502 12.864617 15.806798 9.567035 11.116620 10 C 3.860803 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369806 2.393017 3.841149 12 C 3.671432 2.970286 6.386005 2.407820 1.449870 13 C 5.017448 2.372145 4.139073 2.420148 2.919259 14 C 3.916600 4.080391 6.380222 2.823365 5.029360 15 C 1.749877 4.146309 7.840276 3.023483 4.307279 16 C 5.229542 1.352045 3.591979 3.738471 3.485141 17 C 6.259288 3.616166 3.612980 2.747032 3.659566 18 C 2.537943 6.261123 9.980393 4.400900 5.661287 19 C 6.536951 2.333921 2.345315 4.868746 4.524510 20 C 7.405379 4.111147 2.355579 4.136391 4.660825 21 C 5.958079 3.845181 6.111464 4.205524 1.341979 22 C 1.711924 6.009380 10.154640 5.139847 5.872818 23 C 7.497996 3.590214 1.341107 4.994421 5.001073 24 C 3.979020 7.642550 11.141736 5.201625 6.621374 25 C 7.071401 5.396977 6.623926 4.017144 2.090296 26 C 4.702047 8.717070 12.437495 6.550294 7.702346 27 C 4.977346 8.090298 11.097377 4.952529 6.762174 28 C 6.077175 9.997035 13.545308 7.479255 8.732983 29 C 6.294782 9.453531 12.320257 6.121608 7.912586 30 C 6.766916 10.333568 13.497432 7.299392 8.831825 31 C 8.191442 11.725243 14.758614 8.526350 10.072693 32 H 2.767060 2.329900 6.077170 3.305130 4.107508 33 H 3.269207 3.896046 7.443200 2.597141 2.072888 34 H 3.415756 2.314332 6.347022 3.356146 2.059650 35 H 4.385588 4.943074 6.933359 2.538687 5.199128 36 H 4.784632 3.886547 5.443209 3.111499 5.176060 37 H 3.822179 4.584076 7.064572 3.852315 5.940668 38 H 5.207300 4.606856 6.389665 0.977364 2.436768 39 H 6.469594 4.494351 4.497689 2.325363 3.850858 40 H 6.938579 2.570314 2.609957 5.841488 5.229473 41 H 8.361061 5.195079 2.599193 4.755796 5.453325 42 H 5.865780 3.476932 6.140068 4.881740 2.131562 43 H 2.446002 6.819845 11.113944 6.185403 6.699316 44 H 8.004484 6.397768 7.120056 4.610583 3.131596 45 H 4.432604 8.676097 12.666097 7.030055 7.904650 46 H 4.910276 7.487831 10.185476 4.056447 6.159650 47 H 6.775010 10.844652 14.532176 8.507400 9.611289 48 H 7.118727 9.942367 12.448723 6.294248 8.255094 6 7 8 9 10 6 N 0.000000 7 N 5.090561 0.000000 8 N 6.963218 2.254248 0.000000 9 N 7.613807 10.723522 12.710864 0.000000 10 C 3.236544 2.974448 4.501664 10.401274 0.000000 11 C 2.497332 4.452031 5.944729 10.054385 1.562105 12 C 3.589710 2.429041 3.609085 10.457806 1.547261 13 C 4.676626 3.424646 4.417043 11.843406 1.535092 14 C 3.025811 5.383730 7.030213 10.099168 2.554001 15 C 1.299097 4.887215 6.495686 8.873773 2.558902 16 C 5.525708 4.317969 4.703916 12.941595 2.577641 17 C 5.505030 3.702887 4.731611 12.238679 2.548810 18 C 1.377645 5.990297 7.755345 6.865801 4.445030 19 C 6.856089 5.240382 5.256576 14.238113 3.867873 20 C 6.840061 4.732488 5.278704 13.591591 3.844895 21 C 6.059769 2.198949 1.324540 12.302194 3.606844 22 C 2.315221 6.470639 7.940416 7.774370 4.816261 23 C 7.400058 5.387966 5.502778 14.510730 4.332961 24 C 2.454968 6.712623 8.607678 5.395741 5.558484 25 C 6.399538 1.323683 1.353564 11.759129 4.127520 26 C 3.746239 7.842354 9.618861 4.833165 6.829473 27 C 2.831109 6.586706 8.664991 4.833637 5.645472 28 C 4.880871 8.714129 10.557256 3.511223 7.934497 29 C 4.216774 7.598393 9.692264 3.511351 6.936936 30 C 5.074219 8.609417 10.595701 2.591960 7.986468 31 C 6.468754 9.746089 11.737828 1.163423 9.305585 32 H 3.329287 4.966464 6.102475 10.940597 2.143339 33 H 2.970894 2.734712 4.159713 9.485916 2.161044 34 H 4.074970 3.303581 3.919787 11.141817 2.194439 35 H 2.799470 5.293841 7.179042 9.319706 2.834256 36 H 4.064358 5.510674 6.987078 11.066623 2.768446 37 H 3.256419 6.387344 7.988724 10.133120 3.502421 38 H 3.794138 1.917408 4.051977 9.748898 1.934172 39 H 5.280013 3.544846 4.959303 11.540116 2.710778 40 H 7.586881 6.078515 5.815604 15.075759 4.730490 41 H 7.581912 5.305510 5.861622 14.001742 4.714329 42 H 6.413357 3.228129 2.153288 12.907927 4.017073 43 H 3.359356 7.332388 8.683949 7.746089 5.836161 44 H 7.100680 2.103225 2.150503 11.919450 4.961068 45 H 4.111277 8.209186 9.820554 5.633535 7.105748 46 H 2.449961 5.903433 8.063387 5.652171 4.887424 47 H 5.847372 9.634390 11.394748 3.494536 8.903739 48 H 4.845006 7.780051 9.937832 3.494976 7.277198 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906300 3.070340 0.000000 15 C 1.505929 2.911170 3.876480 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814222 4.491228 17 C 3.575020 3.638150 1.397087 3.635117 4.922969 18 C 3.676289 4.458241 5.915312 4.280835 2.221035 19 C 4.438829 4.407617 2.451930 4.833921 5.829798 20 C 4.749409 4.804531 2.442796 4.687761 6.176057 21 C 4.910130 2.533953 3.634695 6.129177 5.439542 22 C 3.914202 4.586038 6.197379 4.758097 2.438752 23 C 5.074186 5.089012 2.797976 5.178115 6.532587 24 C 4.943060 5.585592 7.055359 5.333661 3.585250 25 C 5.644481 3.479057 4.239463 6.575314 6.147463 26 C 6.174473 6.688176 8.337498 6.627293 4.732190 27 C 5.224458 5.883648 7.089656 5.357406 4.124228 28 C 7.366641 7.826869 9.445988 7.699123 5.980002 29 C 6.587401 7.148883 8.359981 6.632353 5.509920 30 C 7.549446 8.033908 9.461555 7.706449 6.310487 31 C 8.923875 9.358684 10.762287 9.011553 7.720852 32 H 1.094130 2.814616 2.635028 2.149473 2.107332 33 H 2.795905 1.092967 3.466966 4.150480 2.578138 34 H 2.768256 1.089811 2.828833 4.236812 3.134419 35 H 2.167635 4.191545 3.542462 1.090975 2.748545 36 H 2.172163 4.239764 2.695889 1.092971 3.443099 37 H 2.164129 4.703097 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787768 3.751623 39 H 3.767404 3.870587 2.131180 3.654901 4.951985 40 H 5.147713 5.092923 3.427759 5.606964 6.468852 41 H 5.634106 5.711051 3.427801 5.397402 7.034233 42 H 5.103430 2.873429 3.944145 6.408327 5.626688 43 H 4.947907 5.465522 7.199472 5.797010 3.498508 44 H 6.490804 4.462114 5.036968 7.289723 6.982593 45 H 6.362566 6.831397 8.593206 6.950208 4.863820 46 H 4.571835 5.323688 6.261008 4.574978 3.717462 47 H 8.306027 8.709629 10.421892 8.682963 6.876285 48 H 7.049861 7.605421 8.620319 6.947963 6.140162 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648443 6.826400 0.000000 19 C 1.385349 2.783695 8.007517 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782929 4.308983 6.828993 4.544738 4.997700 22 C 6.662968 7.301154 1.373800 8.015932 8.567421 23 C 2.368726 2.386241 8.655716 1.387114 1.386282 24 C 7.926118 7.810366 1.470278 9.276807 9.178483 25 C 4.912882 4.341652 7.251672 5.585752 5.076137 26 C 9.126864 9.157726 2.511187 10.493889 10.524520 27 C 8.144135 7.609820 2.482894 9.442497 8.977638 28 C 10.326906 10.156528 3.780587 11.685777 11.535620 29 C 9.465735 8.779369 3.762907 10.747315 10.137016 30 C 10.484862 9.992773 4.273870 11.806918 11.365628 31 C 11.831733 11.212130 5.702387 13.139250 12.575114 32 H 2.737903 3.859550 4.307549 3.970052 4.827134 33 H 4.140081 4.492504 3.633524 5.471903 5.749080 34 H 2.893321 4.121860 4.800249 4.169341 5.116344 35 H 4.550020 3.846055 4.098695 5.568030 4.993851 36 H 3.346531 3.010270 5.347813 4.128537 3.849188 37 H 4.527169 4.637220 4.296695 5.489202 5.580192 38 H 4.022759 2.899189 4.939518 5.077405 4.219930 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657855 1.083443 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716389 4.803308 7.103979 4.406794 5.371740 43 H 7.581781 8.340963 2.220628 8.923814 9.593776 44 H 5.799099 4.891734 7.954062 6.368644 5.532800 45 H 9.238797 9.539171 2.745818 10.610346 10.881952 46 H 7.395909 6.665410 2.671193 8.646784 8.018330 47 H 11.250406 11.179495 4.655670 12.619087 12.558313 48 H 9.814906 8.872325 4.630205 11.040487 10.194984 21 22 23 24 25 21 C 0.000000 22 C 6.876622 0.000000 23 C 5.078410 8.855042 0.000000 24 C 7.826031 2.538496 9.812605 0.000000 25 C 2.091106 7.662508 5.632852 7.949334 0.000000 26 C 8.828421 3.025230 11.105837 1.403814 9.022526 27 C 8.041654 3.778206 9.785998 1.403238 7.817459 28 C 9.876134 4.409236 12.213817 2.425990 9.857291 29 C 9.176728 4.960038 11.021607 2.426899 8.762418 30 C 10.039369 5.218965 12.181369 2.803782 9.743189 31 C 11.268981 6.623842 13.453298 4.232318 10.823968 32 H 4.950246 4.211136 4.844962 5.688421 6.038123 33 H 3.197899 3.824623 6.131945 4.666691 3.871360 34 H 2.646679 4.615629 5.107841 6.067959 4.137770 35 H 6.411161 4.871918 5.726659 4.901798 6.528289 36 H 6.153643 5.781692 4.315391 6.398603 6.582583 37 H 7.009775 4.634399 5.932516 5.354961 7.593359 38 H 3.677004 5.670886 5.123913 5.636900 3.138653 39 H 4.687382 7.285903 3.372849 7.435454 4.275811 40 H 5.059314 8.515702 2.162761 9.990768 6.337125 41 H 5.779080 9.440015 2.145572 9.850989 5.538656 42 H 1.081144 6.945249 5.176468 8.215636 3.150730 43 H 7.614834 1.080596 9.826471 2.948715 8.470996 44 H 3.136871 8.480012 6.223234 8.510782 1.081498 45 H 8.942332 2.727343 11.341549 2.165877 9.362265 46 H 7.479995 4.044899 8.891478 2.147420 7.156099 47 H 10.703468 5.067722 13.198253 3.408812 10.743186 48 H 9.535117 5.902241 11.182578 3.410022 8.901954 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141465 8.078546 7.521070 8.394645 33 H 5.707893 5.028372 6.822354 6.262872 7.067362 34 H 7.066000 6.564339 8.294467 7.870230 8.655800 35 H 6.256896 4.668129 7.194357 5.858243 7.028486 36 H 7.707908 6.349583 8.765014 7.592238 8.719498 37 H 6.543170 5.512411 7.634147 6.767516 7.736748 38 H 6.934123 5.335515 7.797965 6.411021 7.574429 39 H 8.812256 7.056643 9.703350 8.133886 9.406236 40 H 11.149390 10.264015 12.389976 11.596272 12.600467 41 H 11.223367 9.518539 12.161471 10.600371 11.882897 42 H 9.150929 8.588466 10.278332 9.779197 10.570145 43 H 2.916671 4.325235 4.253689 5.325342 5.300321 44 H 9.581266 8.231468 10.303974 9.056189 10.066761 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387524 3.251305 0.000000 34 H 10.019308 2.606009 1.778809 0.000000 35 H 8.269333 3.059451 4.267543 4.749930 0.000000 36 H 9.998145 2.496626 4.717016 4.526610 1.776005 37 H 9.044153 2.473664 4.855106 4.877537 1.774104 38 H 8.744767 4.034321 2.601601 3.461029 3.493570 39 H 10.556970 4.320251 4.530259 4.581015 3.546729 40 H 13.959465 4.494257 6.149639 4.650775 6.436853 41 H 13.029538 5.807208 6.601971 6.115737 5.556071 42 H 11.845517 4.914973 3.579817 2.546500 6.846850 43 H 6.634569 5.142897 4.666855 5.398412 5.927476 44 H 11.051139 6.969049 4.766479 5.190000 7.122779 45 H 4.580783 6.844821 5.863103 7.048835 6.739127 46 H 4.596370 5.574223 4.595092 6.094972 3.779667 47 H 2.676302 8.956378 7.684068 9.112660 8.223841 48 H 2.676193 8.049178 6.786338 8.418535 6.057685 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990872 4.822595 0.000000 39 H 3.173003 4.713257 2.411310 0.000000 40 H 4.929333 6.131450 6.056196 4.951083 0.000000 41 H 4.522244 6.289252 4.767692 2.498410 4.300651 42 H 6.420073 7.187048 4.508347 5.357642 4.703166 43 H 6.815524 5.592644 6.667326 8.347179 9.355421 44 H 7.266689 8.339097 3.662643 4.659944 7.155289 45 H 8.033960 6.786171 7.429851 9.305695 11.177191 46 H 5.498468 4.863150 4.476411 6.057138 9.519934 47 H 9.759733 8.564848 8.809372 10.753036 13.285378 48 H 7.824519 7.156705 6.530123 8.121828 11.946797 41 42 43 44 45 41 H 0.000000 42 H 6.242900 0.000000 43 H 10.485543 7.610390 0.000000 44 H 5.806053 4.167960 9.290770 0.000000 45 H 11.653413 9.142804 2.248905 10.002617 0.000000 46 H 8.511205 8.086920 4.799166 7.547062 4.298551 47 H 13.206591 11.058683 4.699851 11.195271 2.451375 48 H 10.553522 10.223894 6.348142 9.081435 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741630 0.0622689 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1791955928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.chk" B after Tr= -0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000000 -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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3372 2807. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000402 -0.000003110 -0.000002165 2 9 0.000000311 -0.000002309 -0.000000811 3 9 -0.000000157 0.000001453 -0.000000241 4 8 -0.000000164 0.000001504 0.000000631 5 7 0.000000217 -0.000001166 0.000002946 6 7 0.000000036 -0.000000175 -0.000001294 7 7 -0.000000204 0.000000332 0.000003751 8 7 0.000000091 -0.000000980 0.000005087 9 7 -0.000000283 0.000002397 0.000000012 10 6 -0.000000013 0.000000021 0.000000079 11 6 0.000000073 -0.000000295 -0.000001685 12 6 0.000000108 -0.000001314 0.000001295 13 6 -0.000000039 0.000000463 -0.000000061 14 6 -0.000000032 0.000001098 -0.000002836 15 6 0.000000230 -0.000001171 -0.000001649 16 6 0.000000082 -0.000000782 -0.000000353 17 6 -0.000000222 0.000001990 0.000000334 18 6 0.000000171 -0.000001239 -0.000001444 19 6 0.000000088 -0.000000442 -0.000000525 20 6 -0.000000330 0.000002358 0.000000267 21 6 0.000000048 -0.000001800 0.000003706 22 6 0.000000445 -0.000002840 -0.000001876 23 6 -0.000000116 0.000001157 -0.000000226 24 6 0.000000116 -0.000000489 -0.000001112 25 6 -0.000000418 0.000000311 0.000005276 26 6 0.000000191 -0.000001381 -0.000001300 27 6 -0.000000112 0.000001232 -0.000000774 28 6 0.000000107 -0.000000664 -0.000001054 29 6 -0.000000152 0.000001981 -0.000000353 30 6 -0.000000044 0.000001025 -0.000000550 31 6 -0.000000276 0.000001757 -0.000000184 32 1 0.000000198 -0.000001341 -0.000002134 33 1 0.000000128 -0.000001498 0.000001425 34 1 0.000000248 -0.000002525 0.000000904 35 1 -0.000000151 0.000002092 -0.000002451 36 1 -0.000000104 0.000001594 -0.000002927 37 1 0.000000055 0.000000732 -0.000004104 38 1 -0.000000256 0.000001529 0.000001813 39 1 -0.000000359 0.000002949 0.000000641 40 1 0.000000188 -0.000001415 -0.000000859 41 1 -0.000000428 0.000003600 0.000000525 42 1 0.000000209 -0.000003052 0.000003499 43 1 0.000000516 -0.000003830 -0.000002004 44 1 -0.000000332 0.000001159 0.000006106 45 1 0.000000360 -0.000002709 -0.000001536 46 1 -0.000000229 0.000001931 -0.000000624 47 1 0.000000180 -0.000001396 -0.000001055 48 1 -0.000000379 0.000003259 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000046 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= 2.91D-11 DEPred=-2.47D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.39573014D-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: 0.31248 0.68752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006119 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 0.00000 -0.00000 0.00000 2.64956 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 -0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 0.00000 1.85444 A18 1.92023 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 -0.00000 0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 -0.00000 0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 0.00000 -0.00000 1.98168 A37 2.10789 -0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 0.00000 0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05677 -0.00000 -0.00000 0.00000 -0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 0.00000 1.99995 A46 2.07786 0.00000 -0.00000 0.00000 -0.00000 2.07786 A47 2.20538 -0.00000 0.00000 -0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 0.00000 0.00000 0.00000 0.00000 2.11035 A50 2.12413 -0.00000 -0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A54 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A55 2.14404 -0.00000 0.00000 -0.00000 0.00000 2.14404 A56 2.21209 -0.00000 -0.00000 0.00000 -0.00000 2.21209 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A59 2.25481 0.00000 -0.00000 0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 -0.00000 0.00000 2.08487 A62 2.12931 0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 0.00000 0.00000 -0.00000 0.00000 2.12535 A64 2.08625 0.00000 -0.00000 0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 -0.00000 0.00000 -0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A69 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 -0.00000 0.00000 -0.00000 2.11095 A73 2.07405 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0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.800900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712729 2.562060 2 9 0 -3.569344 -1.145700 1.730545 3 9 0 -7.009921 -1.112720 -1.440161 4 8 0 -0.873815 0.292677 -1.257338 5 7 0 -2.132548 2.040588 0.733011 6 7 0 1.550751 -1.017047 0.228927 7 7 0 -1.825360 2.744007 -0.379322 8 7 0 -3.487075 3.761027 0.754700 9 7 0 8.663315 0.924576 -1.671485 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255641 12 6 0 -1.439514 0.801501 1.027105 13 6 0 -3.038333 -0.457159 -0.476492 14 6 0 -0.805049 -2.512148 -0.941741 15 6 0 0.478815 -1.382256 0.865504 16 6 0 -3.969024 -0.908901 0.460818 17 6 0 -3.519363 -0.240513 -1.770140 18 6 0 2.652606 -0.967581 1.054380 19 6 0 -5.304029 -1.136672 0.169144 20 6 0 -4.850820 -0.454931 -2.114216 21 6 0 -3.124116 2.658681 1.393057 22 6 0 2.404560 -1.314510 2.360305 23 6 0 -5.722123 -0.899996 -1.132113 24 6 0 3.949582 -0.565402 0.490623 25 6 0 -2.667967 3.763303 -0.322886 26 6 0 5.112987 -0.515851 1.274669 27 6 0 4.036566 -0.219706 -0.866582 28 6 0 6.325379 -0.133931 0.724826 29 6 0 5.243998 0.163813 -1.428380 30 6 0 6.398407 0.209072 -0.633940 31 6 0 7.646691 0.603414 -1.205777 32 1 0 -1.526328 -2.011769 1.020301 33 1 0 -0.381737 1.026957 1.184758 34 1 0 -1.860914 0.400219 1.948561 35 1 0 -0.152378 -2.098518 -1.711909 36 1 0 -1.796675 -2.676636 -1.370934 37 1 0 -0.403211 -3.478148 -0.625101 38 1 0 -1.073600 1.247759 -1.313421 39 1 0 -2.815781 0.099163 -2.521707 40 1 0 -5.988855 -1.485949 0.932602 41 1 0 -5.210555 -0.283242 -3.122437 42 1 0 -3.537360 2.281099 2.318008 43 1 0 3.087669 -1.359737 3.196370 44 1 0 -2.682473 4.530202 -1.085313 45 1 0 5.078465 -0.778297 2.326739 46 1 0 3.139394 -0.256235 -1.473917 47 1 0 7.217713 -0.099753 1.340617 48 1 0 5.299183 0.429013 -2.478883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813514 7 N 5.929276 4.756348 6.548236 2.772250 1.351461 8 N 7.155219 5.003500 6.401661 4.786113 2.189776 9 N 9.352502 12.864595 15.806783 9.567009 11.116552 10 C 3.860816 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080395 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400901 5.661277 19 C 6.536953 2.333921 2.345315 4.868746 4.524513 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958106 3.845184 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139857 5.872829 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201618 6.621348 25 C 7.071428 5.396979 6.623932 4.017142 2.090296 26 C 4.702049 8.717076 12.437501 6.550311 7.702373 27 C 4.977344 8.090267 11.097357 4.952481 6.762071 28 C 6.077177 9.997035 13.545310 7.479262 8.732991 29 C 6.294781 9.453499 12.320235 6.121560 7.912479 30 C 6.766916 10.333550 13.497421 7.299372 8.831772 31 C 8.191442 11.725222 14.758601 8.526326 10.072630 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347022 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199126 36 H 4.784623 3.886554 5.443212 3.111494 5.176061 37 H 3.822160 4.584080 7.064573 3.852313 5.940668 38 H 5.207319 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865806 3.476936 6.140074 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185413 6.699330 44 H 8.004510 6.397770 7.120062 4.610580 3.131596 45 H 4.432607 8.676119 12.666114 7.030095 7.904733 46 H 4.910272 7.487783 10.185445 4.056360 6.159489 47 H 6.775012 10.844660 14.532185 8.507420 9.611328 48 H 7.118725 9.942323 12.448691 6.294177 8.254942 6 7 8 9 10 6 N 0.000000 7 N 5.090542 0.000000 8 N 6.963197 2.254247 0.000000 9 N 7.613805 10.723447 12.710775 0.000000 10 C 3.236536 2.974447 4.501665 10.401248 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589692 2.429041 3.609086 10.457757 1.547261 13 C 4.676621 3.424647 4.417046 11.843385 1.535092 14 C 3.025819 5.383727 7.030214 10.099183 2.554001 15 C 1.299097 4.887214 6.495685 8.873771 2.558903 16 C 5.525702 4.317970 4.703921 12.941574 2.577641 17 C 5.505027 3.702888 4.731616 12.238660 2.548810 18 C 1.377645 5.990289 7.755334 6.865801 4.445027 19 C 6.856084 5.240384 5.256582 14.238095 3.867873 20 C 6.840058 4.732491 5.278710 13.591574 3.844895 21 C 6.059748 2.198949 1.324540 12.302116 3.606845 22 C 2.315221 6.470652 7.940428 7.774371 4.816267 23 C 7.400055 5.387969 5.502784 14.510713 4.332961 24 C 2.454967 6.712596 8.607647 5.395741 5.558475 25 C 6.399517 1.323683 1.353564 11.759040 4.127519 26 C 3.746238 7.842386 9.618894 4.833165 6.829485 27 C 2.831108 6.586592 8.664869 4.833637 5.645430 28 C 4.880870 8.714139 10.557264 3.511223 7.934501 29 C 4.216773 7.598272 9.692131 3.511351 6.936893 30 C 5.074217 8.609359 10.595634 2.591960 7.986448 31 C 6.468752 9.746020 11.737748 1.163423 9.305561 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485861 2.161044 34 H 4.074953 3.303581 3.919787 11.141772 2.194438 35 H 2.799477 5.293837 7.179041 9.319720 2.834256 36 H 4.064363 5.510671 6.987080 11.066636 2.768446 37 H 3.256432 6.387342 7.988725 10.133153 3.502421 38 H 3.794127 1.917405 4.051975 9.748854 1.934172 39 H 5.280010 3.544848 4.959307 11.540096 2.710778 40 H 7.586876 6.078517 5.815610 15.075742 4.730490 41 H 7.581910 5.305513 5.861629 14.001727 4.714329 42 H 6.413337 3.228129 2.153288 12.907853 4.017075 43 H 3.359356 7.332403 8.683964 7.746091 5.836168 44 H 7.100660 2.103225 2.150503 11.919355 4.961067 45 H 4.111276 8.209275 9.820654 5.633535 7.105782 46 H 2.449959 5.903251 8.063201 5.652172 4.887353 47 H 5.847371 9.634435 11.394797 3.494535 8.903755 48 H 4.845004 7.779876 9.937641 3.494976 7.277137 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439540 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074185 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688197 8.337507 6.627279 4.732190 27 C 5.224456 5.883568 7.089623 5.357441 4.124226 28 C 7.366640 7.826875 9.445991 7.699115 5.980001 29 C 6.587399 7.148803 8.359947 6.632387 5.509918 30 C 7.549444 8.033869 9.461539 7.706462 6.310485 31 C 8.923873 9.358639 10.762268 9.011567 7.720850 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236812 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465533 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831462 8.593233 6.950175 4.863821 46 H 4.571833 5.323562 6.260954 4.575039 3.717458 47 H 8.306025 8.709657 10.421905 8.682944 6.876285 48 H 7.049859 7.605309 8.620270 6.948013 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782933 4.308987 6.828981 4.544743 4.997705 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926109 7.810362 1.470278 9.276800 9.178479 25 C 4.912885 4.341655 7.251663 5.585756 5.076142 26 C 9.126871 9.157736 2.511187 10.493895 10.524529 27 C 8.144106 7.609791 2.482893 9.442472 8.977614 28 C 10.326907 10.156533 3.780588 11.685778 11.535624 29 C 9.465704 8.779338 3.762906 10.747289 10.136990 30 C 10.484845 9.992759 4.273870 11.806904 11.365616 31 C 11.831715 11.212113 5.702387 13.139233 12.575100 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633513 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346537 3.010268 5.347814 4.128543 3.849188 37 H 4.527171 4.637219 4.296699 5.489204 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103967 4.406801 5.371745 43 H 7.581782 8.340968 2.220628 8.923813 9.593779 44 H 5.799101 4.891737 7.954053 6.368648 5.532804 45 H 9.238820 9.539197 2.745819 10.610365 10.881974 46 H 7.395862 6.665361 2.671191 8.646746 8.018291 47 H 11.250416 11.179509 4.655670 12.619096 12.558325 48 H 9.814862 8.872279 4.630204 11.040449 10.194945 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078415 8.855043 0.000000 24 C 7.826002 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632857 7.949304 0.000000 26 C 8.828450 3.025233 11.105844 1.403814 9.022560 27 C 8.041545 3.778205 9.785975 1.403238 7.817335 28 C 9.876141 4.409238 12.213819 2.425990 9.857302 29 C 9.176612 4.960038 11.021582 2.426899 8.762284 30 C 10.039310 5.218966 12.181357 2.803782 9.743123 31 C 11.268910 6.623843 13.453284 4.232318 10.823888 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824634 6.131946 4.666664 3.871360 34 H 2.646680 4.615637 5.107841 6.067939 4.137771 35 H 6.411161 4.871912 5.726664 4.901803 6.528286 36 H 6.153646 5.781688 4.315395 6.398608 6.582582 37 H 7.009776 4.634389 5.932517 5.354974 7.593357 38 H 3.677002 5.670898 5.123914 5.636887 3.138651 39 H 4.687385 7.285909 3.372849 7.435451 4.275814 40 H 5.059319 8.515700 2.162760 9.990761 6.337129 41 H 5.779086 9.440019 2.145572 9.850987 5.538662 42 H 1.081144 6.945258 5.176474 8.215607 3.150730 43 H 7.614847 1.080596 9.826472 2.948716 8.471012 44 H 3.136871 8.480026 6.223239 8.510752 1.081498 45 H 8.942422 2.727346 11.341568 2.165877 9.362364 46 H 7.479829 4.044896 8.891442 2.147419 7.155907 47 H 10.703510 5.067725 13.198263 3.408812 10.743236 48 H 9.534952 5.902241 11.182542 3.410022 8.901758 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707918 5.028277 6.822360 6.262779 7.067315 34 H 7.066018 6.564268 8.294471 7.870159 8.655763 35 H 6.256880 4.668166 7.194346 5.858277 7.028497 36 H 7.707894 6.349613 8.765006 7.592267 8.719509 37 H 6.543147 5.512475 7.634135 6.767578 7.736774 38 H 6.934147 5.335440 7.797975 6.410943 7.574395 39 H 8.812269 7.056613 9.703356 8.133854 9.406222 40 H 11.149395 10.263991 12.389975 11.596247 12.600453 41 H 11.223376 9.518517 12.161476 10.600347 11.882886 42 H 9.150955 8.588364 10.278337 9.779088 10.570088 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581302 8.231339 10.303986 9.056046 10.066691 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387473 3.251306 0.000000 34 H 10.019266 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044183 2.473664 4.855104 4.877537 1.774104 38 H 8.744726 4.034321 2.601602 3.461029 3.493568 39 H 10.556953 4.320248 4.530260 4.581015 3.546730 40 H 13.959449 4.494254 6.149639 4.650774 6.436858 41 H 13.029525 5.807203 6.601973 6.115737 5.556075 42 H 11.845450 4.914977 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666869 5.398421 5.927470 44 H 11.051054 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844818 5.863179 7.048894 6.739094 46 H 4.596370 5.574226 4.594943 6.094865 3.779737 47 H 2.676302 8.956376 7.684101 9.112686 8.223820 48 H 2.676193 8.049181 6.786210 8.418437 6.057737 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056197 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357645 4.703172 43 H 6.815519 5.592633 6.667339 8.347186 9.355419 44 H 7.266686 8.339095 3.662640 4.659946 7.155293 45 H 8.033930 6.786113 7.429911 9.305724 11.177208 46 H 5.498520 4.863256 4.476279 6.057085 9.519898 47 H 9.759715 8.564817 8.809403 10.753052 13.285385 48 H 7.824564 7.156795 6.530008 8.121778 11.946762 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610401 0.000000 44 H 5.806059 4.167960 9.290787 0.000000 45 H 11.653435 9.142889 2.248911 10.002720 0.000000 46 H 8.511169 8.086767 4.799164 7.546862 4.298550 47 H 13.206603 11.058722 4.699855 11.195325 2.451375 48 H 10.553486 10.223741 6.348142 9.081223 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741622 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800335374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2520 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 5 cycles NFock= 5 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 0.000000421 -0.000003141 -0.000002120 2 9 0.000000296 -0.000002303 -0.000000783 3 9 -0.000000156 0.000001458 -0.000000244 4 8 -0.000000184 0.000001479 0.000000606 5 7 0.000000128 -0.000001064 0.000002896 6 7 0.000000076 -0.000000247 -0.000001330 7 7 -0.000000195 0.000000375 0.000003785 8 7 0.000000001 -0.000001023 0.000005171 9 7 -0.000000306 0.000002370 0.000000026 10 6 -0.000000010 0.000000062 0.000000099 11 6 0.000000083 -0.000000336 -0.000001687 12 6 0.000000106 -0.000001327 0.000001315 13 6 -0.000000045 0.000000446 -0.000000055 14 6 -0.000000023 0.000001100 -0.000002864 15 6 0.000000202 -0.000001104 -0.000001672 16 6 0.000000101 -0.000000772 -0.000000389 17 6 -0.000000249 0.000002006 0.000000321 18 6 0.000000180 -0.000001202 -0.000001440 19 6 0.000000063 -0.000000454 -0.000000528 20 6 -0.000000296 0.000002371 0.000000262 21 6 0.000000061 -0.000001862 0.000003801 22 6 0.000000431 -0.000002835 -0.000001866 23 6 -0.000000124 0.000001142 -0.000000201 24 6 0.000000099 -0.000000469 -0.000001110 25 6 -0.000000261 0.000000232 0.000005185 26 6 0.000000179 -0.000001378 -0.000001270 27 6 -0.000000136 0.000001193 -0.000000733 28 6 0.000000083 -0.000000666 -0.000000897 29 6 -0.000000257 0.000001931 -0.000000452 30 6 -0.000000119 0.000001010 -0.000000518 31 6 -0.000000079 0.000001828 -0.000000292 32 1 0.000000220 -0.000001344 -0.000002132 33 1 0.000000124 -0.000001504 0.000001431 34 1 0.000000257 -0.000002507 0.000000882 35 1 -0.000000160 0.000002081 -0.000002443 36 1 -0.000000093 0.000001591 -0.000002922 37 1 0.000000054 0.000000727 -0.000004106 38 1 -0.000000247 0.000001554 0.000001799 39 1 -0.000000359 0.000002964 0.000000644 40 1 0.000000193 -0.000001423 -0.000000853 41 1 -0.000000435 0.000003604 0.000000520 42 1 0.000000211 -0.000003042 0.000003484 43 1 0.000000508 -0.000003829 -0.000002009 44 1 -0.000000341 0.000001189 0.000006087 45 1 0.000000366 -0.000002671 -0.000001570 46 1 -0.000000203 0.000001913 -0.000000647 47 1 0.000000202 -0.000001371 -0.000001046 48 1 -0.000000362 0.000003247 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000017 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= -1.73D-11 DEPred=-4.80D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.89612486D-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: 0.77444 0.22556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001192 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.086485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712733 2.562056 2 9 0 -3.569344 -1.145705 1.730543 3 9 0 -7.009921 -1.112716 -1.440162 4 8 0 -0.873815 0.292679 -1.257337 5 7 0 -2.132547 2.040587 0.733015 6 7 0 1.550750 -1.017047 0.228924 7 7 0 -1.825359 2.744007 -0.379316 8 7 0 -3.487072 3.761027 0.754708 9 7 0 8.663316 0.924574 -1.671485 10 6 0 -1.561680 -0.208909 -0.138298 11 6 0 -0.886406 -1.561310 0.255638 12 6 0 -1.439514 0.801499 1.027107 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805049 -2.512147 -0.941746 15 6 0 0.478815 -1.382259 0.865501 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240509 -1.770140 18 6 0 2.652605 -0.967581 1.054378 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850821 -0.454926 -2.114216 21 6 0 -3.124114 2.658679 1.393063 22 6 0 2.404560 -1.314513 2.360302 23 6 0 -5.722123 -0.899993 -1.132113 24 6 0 3.949582 -0.565401 0.490622 25 6 0 -2.667965 3.763304 -0.322879 26 6 0 5.112981 -0.515829 1.274674 27 6 0 4.036571 -0.219728 -0.866589 28 6 0 6.325374 -0.133909 0.724831 29 6 0 5.244003 0.163791 -1.428386 30 6 0 6.398407 0.209071 -0.633940 31 6 0 7.646692 0.603412 -1.205777 32 1 0 -1.526329 -2.011771 1.020298 33 1 0 -0.381736 1.026954 1.184761 34 1 0 -1.860915 0.400215 1.948563 35 1 0 -0.152379 -2.098515 -1.711913 36 1 0 -1.796676 -2.676634 -1.370940 37 1 0 -0.403212 -3.478148 -0.625108 38 1 0 -1.073600 1.247761 -1.313419 39 1 0 -2.815782 0.099169 -2.521706 40 1 0 -5.988855 -1.485952 0.932599 41 1 0 -5.210556 -0.283235 -3.122437 42 1 0 -3.537358 2.281096 2.318014 43 1 0 3.087669 -1.359742 3.196367 44 1 0 -2.682471 4.530203 -1.085304 45 1 0 5.078455 -0.778255 2.326748 46 1 0 3.139403 -0.256274 -1.473929 47 1 0 7.217704 -0.099713 1.340627 48 1 0 5.299192 0.428973 -2.478893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074706 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722391 3.130954 4.813514 7 N 5.929274 4.756349 6.548236 2.772249 1.351461 8 N 7.155218 5.003502 6.401663 4.786113 2.189777 9 N 9.352502 12.864596 15.806784 9.567010 11.116554 10 C 3.860815 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671454 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916590 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738472 3.485144 17 C 6.259294 3.616166 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661275 19 C 6.536952 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958105 3.845187 6.111471 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139856 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201617 6.621346 25 C 7.071427 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717072 12.437499 6.550305 7.702359 27 C 4.977345 8.090271 11.097360 4.952488 6.762084 28 C 6.077177 9.997032 13.545308 7.479257 8.732979 29 C 6.294781 9.453502 12.320238 6.121566 7.912491 30 C 6.766916 10.333551 13.497422 7.299372 8.831772 31 C 8.191442 11.725223 14.758602 8.526327 10.072631 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269232 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199126 36 H 4.784624 3.886553 5.443212 3.111494 5.176061 37 H 3.822161 4.584079 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570315 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865805 3.476939 6.140076 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185412 6.699328 44 H 8.004509 6.397771 7.120063 4.610580 3.131596 45 H 4.432606 8.676112 12.666109 7.030085 7.904708 46 H 4.910273 7.487791 10.185451 4.056375 6.159515 47 H 6.775012 10.844655 14.532181 8.507413 9.611310 48 H 7.118726 9.942329 12.448697 6.294188 8.254963 6 7 8 9 10 6 N 0.000000 7 N 5.090541 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723448 12.710776 0.000000 10 C 3.236535 2.974447 4.501665 10.401250 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457759 1.547261 13 C 4.676620 3.424647 4.417047 11.843386 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317971 4.703923 12.941575 2.577641 17 C 5.505027 3.702888 4.731616 12.238661 2.548810 18 C 1.377645 5.990287 7.755332 6.865801 4.445026 19 C 6.856084 5.240384 5.256584 14.238096 3.867873 20 C 6.840058 4.732491 5.278711 13.591576 3.844895 21 C 6.059748 2.198949 1.324540 12.302117 3.606845 22 C 2.315221 6.470650 7.940426 7.774371 4.816266 23 C 7.400055 5.387969 5.502786 14.510714 4.332961 24 C 2.454967 6.712594 8.607645 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759042 4.127519 26 C 3.746239 7.842371 9.618876 4.833165 6.829480 27 C 2.831108 6.586607 8.664884 4.833638 5.645435 28 C 4.880870 8.714126 10.557249 3.511223 7.934497 29 C 4.216773 7.598286 9.692146 3.511351 6.936898 30 C 5.074217 8.609360 10.595633 2.591960 7.986449 31 C 6.468753 9.746021 11.737748 1.163423 9.305562 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970870 2.734713 4.159713 9.485863 2.161044 34 H 4.074953 3.303581 3.919787 11.141774 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834256 36 H 4.064364 5.510670 6.987080 11.066637 2.768446 37 H 3.256433 6.387341 7.988725 10.133153 3.502421 38 H 3.794127 1.917405 4.051975 9.748857 1.934172 39 H 5.280010 3.544847 4.959307 11.540098 2.710778 40 H 7.586876 6.078518 5.815612 15.075743 4.730490 41 H 7.581910 5.305512 5.861630 14.001728 4.714329 42 H 6.413337 3.228129 2.153288 12.907854 4.017076 43 H 3.359356 7.332402 8.683962 7.746091 5.836167 44 H 7.100658 2.103225 2.150503 11.919356 4.961067 45 H 4.111276 8.209249 9.820624 5.633535 7.105773 46 H 2.449959 5.903281 8.063231 5.652172 4.887364 47 H 5.847371 9.634415 11.394773 3.494535 8.903748 48 H 4.845004 7.779900 9.937666 3.494976 7.277146 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688186 8.337503 6.627284 4.732190 27 C 5.224456 5.883578 7.089628 5.357436 4.124226 28 C 7.366640 7.826867 9.445988 7.699119 5.980001 29 C 6.587399 7.148812 8.359951 6.632383 5.509919 30 C 7.549444 8.033869 9.461540 7.706462 6.310485 31 C 8.923873 9.358640 10.762269 9.011568 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465532 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831443 8.593225 6.950184 4.863821 46 H 4.571833 5.323583 6.260963 4.575028 3.717459 47 H 8.306026 8.709644 10.421900 8.682951 6.876285 48 H 7.049859 7.605325 8.620277 6.948005 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308987 6.828980 4.544745 4.997705 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178479 25 C 4.912886 4.341655 7.251661 5.585757 5.076142 26 C 9.126867 9.157733 2.511187 10.493891 10.524525 27 C 8.144110 7.609795 2.482893 9.442475 8.977618 28 C 10.326905 10.156530 3.780587 11.685775 11.535622 29 C 9.465708 8.779342 3.762906 10.747292 10.136994 30 C 10.484846 9.992760 4.273870 11.806904 11.365617 31 C 11.831715 11.212114 5.702387 13.139234 12.575101 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803313 7.103966 4.406803 5.371746 43 H 7.581781 8.340968 2.220628 8.923813 9.593779 44 H 5.799102 4.891737 7.954050 6.368648 5.532804 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395870 6.665370 2.671191 8.646752 8.018298 47 H 11.250411 11.179504 4.655670 12.619091 12.558320 48 H 9.814869 8.872286 4.630204 11.040455 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078417 8.855042 0.000000 24 C 7.826000 2.538496 9.812599 0.000000 25 C 2.091106 7.662519 5.632857 7.949302 0.000000 26 C 8.828435 3.025232 11.105841 1.403814 9.022543 27 C 8.041559 3.778205 9.785979 1.403238 7.817350 28 C 9.876128 4.409237 12.213817 2.425990 9.857287 29 C 9.176624 4.960038 11.021585 2.426899 8.762299 30 C 10.039310 5.218966 12.181357 2.803782 9.743123 31 C 11.268911 6.623843 13.453285 4.232318 10.823889 32 H 4.950250 4.211136 4.844958 5.688422 6.038125 33 H 3.197898 3.824632 6.131946 4.666663 3.871360 34 H 2.646680 4.615636 5.107841 6.067938 4.137771 35 H 6.411161 4.871912 5.726664 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634390 5.932517 5.354975 7.593357 38 H 3.677002 5.670897 5.123913 5.636886 3.138650 39 H 4.687385 7.285909 3.372849 7.435450 4.275813 40 H 5.059322 8.515700 2.162760 9.990760 6.337130 41 H 5.779086 9.440018 2.145572 9.850986 5.538661 42 H 1.081144 6.945256 5.176476 8.215606 3.150730 43 H 7.614845 1.080596 9.826472 2.948716 8.471010 44 H 3.136871 8.480023 6.223240 8.510750 1.081498 45 H 8.942395 2.727346 11.341563 2.165877 9.362335 46 H 7.479855 4.044896 8.891448 2.147419 7.155938 47 H 10.703489 5.067724 13.198259 3.408812 10.743212 48 H 9.534974 5.902241 11.182547 3.410022 8.901784 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707906 5.028289 6.822351 6.262790 7.067316 34 H 7.066009 6.564278 8.294464 7.870167 8.655764 35 H 6.256886 4.668160 7.194351 5.858272 7.028498 36 H 7.707899 6.349608 8.765010 7.592264 8.719510 37 H 6.543156 5.512466 7.634143 6.767570 7.736775 38 H 6.934138 5.335451 7.797968 6.410954 7.574396 39 H 8.812265 7.056617 9.703353 8.133859 9.406223 40 H 11.149392 10.263994 12.389973 11.596250 12.600454 41 H 11.223373 9.518521 12.161474 10.600351 11.882887 42 H 9.150941 8.588377 10.278325 9.779100 10.570088 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581285 8.231355 10.303970 9.056062 10.066691 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387474 3.251306 0.000000 34 H 10.019268 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744728 4.034321 2.601602 3.461029 3.493567 39 H 10.556954 4.320248 4.530260 4.581015 3.546730 40 H 13.959450 4.494254 6.149639 4.650774 6.436858 41 H 13.029526 5.807204 6.601973 6.115736 5.556075 42 H 11.845450 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666867 5.398420 5.927470 44 H 11.051054 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863157 7.048877 6.739102 46 H 4.596370 5.574225 4.594967 6.094883 3.779724 47 H 2.676302 8.956377 7.684085 9.112674 8.223827 48 H 2.676193 8.049180 6.786228 8.418451 6.057729 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411310 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300650 42 H 6.420080 7.187053 4.508346 5.357645 4.703175 43 H 6.815520 5.592634 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662639 4.659945 7.155294 45 H 8.033938 6.786130 7.429896 9.305717 11.177202 46 H 5.498510 4.863238 4.476302 6.057095 9.519904 47 H 9.759721 8.564829 8.809391 10.753047 13.285381 48 H 7.824557 7.156782 6.530026 8.121786 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610400 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653429 9.142863 2.248910 10.002690 0.000000 46 H 8.511176 8.086792 4.799164 7.546894 4.298550 47 H 13.206599 11.058702 4.699855 11.195300 2.451375 48 H 10.553492 10.223762 6.348142 9.081252 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800029470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 660. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003157 -0.000002078 2 9 0.000000291 -0.000002297 -0.000000791 3 9 -0.000000156 0.000001458 -0.000000247 4 8 -0.000000206 0.000001470 0.000000599 5 7 0.000000085 -0.000001115 0.000002930 6 7 0.000000053 -0.000000277 -0.000001335 7 7 -0.000000137 0.000000408 0.000003675 8 7 0.000000043 -0.000001133 0.000005101 9 7 -0.000000306 0.000002384 0.000000028 10 6 0.000000021 0.000000079 0.000000068 11 6 0.000000128 -0.000000388 -0.000001662 12 6 0.000000122 -0.000001385 0.000001295 13 6 -0.000000025 0.000000451 -0.000000005 14 6 -0.000000035 0.000001104 -0.000002865 15 6 0.000000208 -0.000001026 -0.000001680 16 6 0.000000104 -0.000000762 -0.000000382 17 6 -0.000000269 0.000002013 0.000000287 18 6 0.000000180 -0.000001201 -0.000001490 19 6 0.000000047 -0.000000453 -0.000000538 20 6 -0.000000285 0.000002375 0.000000258 21 6 -0.000000012 -0.000001729 0.000003865 22 6 0.000000406 -0.000002828 -0.000001854 23 6 -0.000000121 0.000001134 -0.000000182 24 6 0.000000087 -0.000000470 -0.000001127 25 6 -0.000000320 0.000000293 0.000005295 26 6 0.000000187 -0.000001389 -0.000001261 27 6 -0.000000134 0.000001201 -0.000000704 28 6 0.000000101 -0.000000678 -0.000000884 29 6 -0.000000277 0.000001957 -0.000000486 30 6 -0.000000143 0.000001002 -0.000000499 31 6 -0.000000065 0.000001809 -0.000000302 32 1 0.000000227 -0.000001351 -0.000002141 33 1 0.000000129 -0.000001489 0.000001437 34 1 0.000000250 -0.000002497 0.000000881 35 1 -0.000000164 0.000002072 -0.000002441 36 1 -0.000000088 0.000001584 -0.000002923 37 1 0.000000053 0.000000726 -0.000004108 38 1 -0.000000243 0.000001564 0.000001810 39 1 -0.000000363 0.000002961 0.000000642 40 1 0.000000196 -0.000001420 -0.000000851 41 1 -0.000000432 0.000003602 0.000000517 42 1 0.000000237 -0.000003052 0.000003461 43 1 0.000000512 -0.000003836 -0.000001994 44 1 -0.000000326 0.000001168 0.000006084 45 1 0.000000374 -0.000002697 -0.000001585 46 1 -0.000000196 0.000001941 -0.000000649 47 1 0.000000212 -0.000001393 -0.000001048 48 1 -0.000000369 0.000003268 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000027 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= -7.28D-12 DEPred=-3.09D-12 R= 2.36D+00 Trust test= 2.36D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.41786262D-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: 0.30885 0.69115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 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3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 0.00000 -0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D106 0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 -0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000009 0.000004 NO Predicted change in Energy=-5.225231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712732 2.562059 2 9 0 -3.569345 -1.145702 1.730545 3 9 0 -7.009921 -1.112718 -1.440161 4 8 0 -0.873815 0.292676 -1.257337 5 7 0 -2.132546 2.040588 0.733012 6 7 0 1.550750 -1.017047 0.228926 7 7 0 -1.825357 2.744006 -0.379321 8 7 0 -3.487071 3.761028 0.754701 9 7 0 8.663314 0.924578 -1.671485 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561311 0.255641 12 6 0 -1.439513 0.801500 1.027105 13 6 0 -3.038333 -0.457159 -0.476492 14 6 0 -0.805050 -2.512149 -0.941742 15 6 0 0.478815 -1.382258 0.865503 16 6 0 -3.969024 -0.908901 0.460817 17 6 0 -3.519363 -0.240512 -1.770140 18 6 0 2.652605 -0.967582 1.054379 19 6 0 -5.304029 -1.136671 0.169143 20 6 0 -4.850820 -0.454929 -2.114215 21 6 0 -3.124114 2.658681 1.393058 22 6 0 2.404560 -1.314512 2.360304 23 6 0 -5.722123 -0.899994 -1.132113 24 6 0 3.949582 -0.565401 0.490623 25 6 0 -2.667963 3.763303 -0.322885 26 6 0 5.112985 -0.515844 1.274671 27 6 0 4.036567 -0.219712 -0.866584 28 6 0 6.325377 -0.133923 0.724828 29 6 0 5.243998 0.163808 -1.428382 30 6 0 6.398406 0.209074 -0.633940 31 6 0 7.646690 0.603416 -1.205777 32 1 0 -1.526329 -2.011770 1.020301 33 1 0 -0.381736 1.026955 1.184760 34 1 0 -1.860915 0.400217 1.948562 35 1 0 -0.152379 -2.098519 -1.711909 36 1 0 -1.796676 -2.676636 -1.370935 37 1 0 -0.403212 -3.478149 -0.625103 38 1 0 -1.073599 1.247759 -1.313421 39 1 0 -2.815781 0.099165 -2.521706 40 1 0 -5.988856 -1.485949 0.932601 41 1 0 -5.210555 -0.283239 -3.122437 42 1 0 -3.537359 2.281099 2.318009 43 1 0 3.087669 -1.359741 3.196368 44 1 0 -2.682468 4.530202 -1.085312 45 1 0 5.078462 -0.778284 2.326742 46 1 0 3.139396 -0.256247 -1.473920 47 1 0 7.217710 -0.099739 1.340620 48 1 0 5.299184 0.429003 -2.478886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074708 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130953 4.813513 7 N 5.929276 4.756349 6.548236 2.772249 1.351461 8 N 7.155220 5.003502 6.401662 4.786112 2.189777 9 N 9.352503 12.864595 15.806782 9.567008 11.116550 10 C 3.860816 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671456 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616167 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661275 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958107 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139857 5.872829 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141732 5.201617 6.621345 25 C 7.071428 5.396980 6.623933 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550308 7.702367 27 C 4.977344 8.090267 11.097357 4.952482 6.762072 28 C 6.077177 9.997033 13.545308 7.479259 8.732985 29 C 6.294781 9.453499 12.320235 6.121560 7.912480 30 C 6.766916 10.333550 13.497420 7.299370 8.831769 31 C 8.191442 11.725222 14.758601 8.526325 10.072628 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269234 3.896045 7.443201 2.597141 2.072888 34 H 3.415781 2.314332 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199125 36 H 4.784623 3.886553 5.443212 3.111494 5.176061 37 H 3.822159 4.584079 7.064573 3.852313 5.940668 38 H 5.207319 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865807 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185413 6.699329 44 H 8.004510 6.397771 7.120063 4.610579 3.131596 45 H 4.432606 8.676117 12.666112 7.030091 7.904724 46 H 4.910272 7.487785 10.185446 4.056363 6.159494 47 H 6.775012 10.844658 14.532183 8.507417 9.611320 48 H 7.118725 9.942324 12.448692 6.294178 8.254945 6 7 8 9 10 6 N 0.000000 7 N 5.090539 0.000000 8 N 6.963195 2.254247 0.000000 9 N 7.613806 10.723443 12.710770 0.000000 10 C 3.236535 2.974447 4.501665 10.401248 0.000000 11 C 2.497332 4.452029 5.944729 10.054382 1.562104 12 C 3.589691 2.429041 3.609086 10.457756 1.547261 13 C 4.676620 3.424647 4.417046 11.843384 1.535092 14 C 3.025820 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317971 4.703922 12.941574 2.577641 17 C 5.505026 3.702888 4.731616 12.238659 2.548810 18 C 1.377645 5.990286 7.755332 6.865801 4.445026 19 C 6.856084 5.240385 5.256583 14.238094 3.867873 20 C 6.840058 4.732491 5.278711 13.591573 3.844895 21 C 6.059747 2.198949 1.324540 12.302113 3.606845 22 C 2.315221 6.470651 7.940428 7.774371 4.816267 23 C 7.400055 5.387970 5.502785 14.510713 4.332961 24 C 2.454967 6.712593 8.607644 5.395741 5.558474 25 C 6.399515 1.323683 1.353564 11.759036 4.127519 26 C 3.746238 7.842379 9.618886 4.833166 6.829483 27 C 2.831108 6.586593 8.664871 4.833638 5.645430 28 C 4.880870 8.714131 10.557257 3.511223 7.934499 29 C 4.216773 7.598272 9.692132 3.511351 6.936893 30 C 5.074217 8.609355 10.595630 2.591960 7.986447 31 C 6.468752 9.746017 11.737744 1.163423 9.305561 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970869 2.734713 4.159713 9.485860 2.161044 34 H 4.074953 3.303581 3.919788 11.141772 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834255 36 H 4.064364 5.510671 6.987080 11.066637 2.768446 37 H 3.256433 6.387341 7.988725 10.133155 3.502421 38 H 3.794126 1.917405 4.051974 9.748853 1.934172 39 H 5.280010 3.544847 4.959306 11.540095 2.710778 40 H 7.586876 6.078518 5.815612 15.075741 4.730490 41 H 7.581910 5.305513 5.861629 14.001725 4.714329 42 H 6.413337 3.228129 2.153288 12.907851 4.017075 43 H 3.359356 7.332402 8.683963 7.746091 5.836168 44 H 7.100657 2.103225 2.150503 11.919349 4.961067 45 H 4.111276 8.209265 9.820643 5.633535 7.105779 46 H 2.449959 5.903257 8.063207 5.652172 4.887355 47 H 5.847371 9.634425 11.394786 3.494536 8.903752 48 H 4.845004 7.779879 9.937644 3.494976 7.277138 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585569 7.055351 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688192 8.337506 6.627281 4.732190 27 C 5.224456 5.883569 7.089624 5.357440 4.124226 28 C 7.366640 7.826871 9.445989 7.699117 5.980001 29 C 6.587399 7.148804 8.359947 6.632386 5.509918 30 C 7.549444 8.033867 9.461538 7.706463 6.310485 31 C 8.923873 9.358637 10.762267 9.011568 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465533 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831455 8.593230 6.950179 4.863821 46 H 4.571832 5.323567 6.260955 4.575036 3.717458 47 H 8.306026 8.709652 10.421903 8.682947 6.876285 48 H 7.049859 7.605312 8.620271 6.948011 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828980 4.544744 4.997705 22 C 6.662969 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178478 25 C 4.912886 4.341655 7.251660 5.585758 5.076142 26 C 9.126869 9.157735 2.511187 10.493893 10.524527 27 C 8.144106 7.609791 2.482893 9.442472 8.977614 28 C 10.326906 10.156531 3.780587 11.685777 11.535623 29 C 9.465705 8.779338 3.762906 10.747289 10.136990 30 C 10.484845 9.992758 4.273870 11.806903 11.365615 31 C 11.831714 11.212112 5.702387 13.139233 12.575099 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121859 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103966 4.406802 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891737 7.954050 6.368649 5.532804 45 H 9.238817 9.539194 2.745819 10.610363 10.881972 46 H 7.395864 6.665362 2.671191 8.646747 8.018292 47 H 11.250414 11.179507 4.655670 12.619094 12.558322 48 H 9.814863 8.872280 4.630204 11.040450 10.194945 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.825999 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632858 7.949301 0.000000 26 C 8.828444 3.025232 11.105843 1.403814 9.022552 27 C 8.041547 3.778205 9.785976 1.403238 7.817336 28 C 9.876135 4.409237 12.213818 2.425990 9.857294 29 C 9.176612 4.960038 11.021582 2.426899 8.762284 30 C 10.039307 5.218966 12.181356 2.803782 9.743118 31 C 11.268907 6.623843 13.453283 4.232318 10.823884 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197899 3.824633 6.131946 4.666662 3.871360 34 H 2.646680 4.615637 5.107841 6.067938 4.137771 35 H 6.411161 4.871912 5.726664 4.901804 6.528286 36 H 6.153646 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634389 5.932517 5.354975 7.593357 38 H 3.677001 5.670897 5.123913 5.636885 3.138650 39 H 4.687384 7.285909 3.372849 7.435449 4.275813 40 H 5.059321 8.515701 2.162760 9.990760 6.337131 41 H 5.779085 9.440019 2.145572 9.850986 5.538662 42 H 1.081144 6.945258 5.176474 8.215606 3.150730 43 H 7.614847 1.080596 9.826472 2.948716 8.471011 44 H 3.136871 8.480024 6.223240 8.510748 1.081498 45 H 8.942413 2.727346 11.341566 2.165877 9.362353 46 H 7.479834 4.044896 8.891443 2.147419 7.155912 47 H 10.703502 5.067725 13.198261 3.408812 10.743225 48 H 9.534955 5.902241 11.182542 3.410022 8.901761 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718277 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078546 7.521071 8.394646 33 H 5.707913 5.028279 6.822356 6.262780 7.067314 34 H 7.066015 6.564270 8.294468 7.870160 8.655763 35 H 6.256882 4.668164 7.194348 5.858276 7.028498 36 H 7.707896 6.349612 8.765007 7.592267 8.719510 37 H 6.543151 5.512474 7.634139 6.767577 7.736776 38 H 6.934143 5.335441 7.797971 6.410944 7.574393 39 H 8.812266 7.056613 9.703354 8.133854 9.406221 40 H 11.149393 10.263991 12.389974 11.596247 12.600453 41 H 11.223374 9.518517 12.161474 10.600347 11.882885 42 H 9.150950 8.588366 10.278332 9.779090 10.570086 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581293 8.231340 10.303977 9.056046 10.066686 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387471 3.251305 0.000000 34 H 10.019266 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044185 2.473664 4.855103 4.877538 1.774104 38 H 8.744725 4.034321 2.601602 3.461029 3.493568 39 H 10.556952 4.320248 4.530260 4.581015 3.546730 40 H 13.959449 4.494254 6.149639 4.650774 6.436858 41 H 13.029524 5.807204 6.601973 6.115736 5.556075 42 H 11.845448 4.914978 3.579816 2.546502 6.846852 43 H 6.634572 5.142897 4.666868 5.398422 5.927470 44 H 11.051048 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863171 7.048889 6.739096 46 H 4.596371 5.574225 4.594949 6.094869 3.779734 47 H 2.676302 8.956376 7.684094 9.112682 8.223823 48 H 2.676193 8.049181 6.786214 8.418440 6.057736 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187052 4.508346 5.357644 4.703174 43 H 6.815519 5.592633 6.667339 8.347185 9.355419 44 H 7.266686 8.339094 3.662639 4.659945 7.155295 45 H 8.033933 6.786119 7.429905 9.305721 11.177206 46 H 5.498517 4.863252 4.476284 6.057087 9.519899 47 H 9.759717 8.564822 8.809398 10.753049 13.285384 48 H 7.824563 7.156792 6.530011 8.121779 11.946762 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610402 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653432 9.142881 2.248911 10.002708 0.000000 46 H 8.511170 8.086773 4.799164 7.546867 4.298550 47 H 13.206601 11.058715 4.699855 11.195313 2.451375 48 H 10.553486 10.223744 6.348142 9.081226 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800611622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2339 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3497 3261. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000440 -0.000003149 -0.000002097 2 9 0.000000292 -0.000002301 -0.000000794 3 9 -0.000000175 0.000001455 -0.000000252 4 8 -0.000000203 0.000001495 0.000000606 5 7 0.000000016 -0.000000953 0.000002881 6 7 0.000000069 -0.000000243 -0.000001369 7 7 -0.000000194 0.000000331 0.000003809 8 7 -0.000000086 -0.000001065 0.000005253 9 7 -0.000000261 0.000002398 0.000000006 10 6 -0.000000020 0.000000080 0.000000087 11 6 0.000000093 -0.000000376 -0.000001680 12 6 0.000000096 -0.000001321 0.000001311 13 6 -0.000000064 0.000000431 -0.000000027 14 6 -0.000000036 0.000001093 -0.000002861 15 6 0.000000178 -0.000001067 -0.000001647 16 6 0.000000125 -0.000000751 -0.000000441 17 6 -0.000000224 0.000002007 0.000000356 18 6 0.000000186 -0.000001213 -0.000001445 19 6 0.000000071 -0.000000454 -0.000000518 20 6 -0.000000283 0.000002379 0.000000246 21 6 0.000000130 -0.000001954 0.000003874 22 6 0.000000388 -0.000002836 -0.000001841 23 6 -0.000000119 0.000001134 -0.000000169 24 6 0.000000095 -0.000000468 -0.000001147 25 6 -0.000000153 0.000000241 0.000005098 26 6 0.000000220 -0.000001376 -0.000001252 27 6 -0.000000096 0.000001213 -0.000000748 28 6 0.000000118 -0.000000637 -0.000001012 29 6 -0.000000163 0.000001948 -0.000000408 30 6 -0.000000071 0.000001026 -0.000000554 31 6 -0.000000306 0.000001738 -0.000000189 32 1 0.000000235 -0.000001347 -0.000002145 33 1 0.000000118 -0.000001502 0.000001436 34 1 0.000000266 -0.000002501 0.000000872 35 1 -0.000000159 0.000002076 -0.000002446 36 1 -0.000000084 0.000001588 -0.000002920 37 1 0.000000053 0.000000729 -0.000004109 38 1 -0.000000234 0.000001544 0.000001802 39 1 -0.000000372 0.000002960 0.000000643 40 1 0.000000193 -0.000001422 -0.000000855 41 1 -0.000000438 0.000003605 0.000000512 42 1 0.000000235 -0.000003015 0.000003426 43 1 0.000000511 -0.000003834 -0.000002000 44 1 -0.000000348 0.000001215 0.000006068 45 1 0.000000361 -0.000002667 -0.000001561 46 1 -0.000000205 0.000001905 -0.000000653 47 1 0.000000182 -0.000001365 -0.000001038 48 1 -0.000000377 0.000003227 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001643 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 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= 2.27D-12 DEPred=-5.23D-12 R=-4.35D-01 Trust test=-4.35D-01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.56273678D-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: 0.58663 0.41337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000359 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 -0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 -0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 -0.00000 -0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 -0.00000 0.00000 2.09800 A4 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 0.00000 0.00000 1.79185 A9 1.87347 0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 0.00000 0.00000 -0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 0.00000 -0.00000 -0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 -0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 -0.00000 0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 -0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 -0.00000 0.00000 0.00000 1.98168 A37 2.10789 0.00000 -0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 -0.00000 0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 -0.00000 -0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 0.00000 0.00000 -0.00000 -0.00000 2.12107 A53 2.09569 0.00000 -0.00000 0.00000 0.00000 2.09569 A54 1.92703 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2.11095 A73 2.07405 0.00000 0.00000 0.00000 0.00000 2.07405 A74 2.09819 0.00000 -0.00000 -0.00000 -0.00000 2.09819 A75 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A76 2.09838 -0.00000 -0.00000 0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 -0.00000 0.00000 2.09344 A78 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A79 2.09961 -0.00000 -0.00000 0.00000 -0.00000 2.09961 A80 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A81 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00715 0.00000 0.00000 0.00000 0.00000 0.00715 D2 3.12095 0.00000 0.00000 -0.00000 0.00000 3.12095 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14078 -0.00000 0.00000 -0.00000 0.00000 3.14078 D5 -2.80518 0.00000 -0.00000 0.00000 0.00000 -2.80518 D6 -0.72592 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.539824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712732 2.562058 2 9 0 -3.569344 -1.145703 1.730544 3 9 0 -7.009921 -1.112717 -1.440161 4 8 0 -0.873815 0.292678 -1.257337 5 7 0 -2.132547 2.040588 0.733013 6 7 0 1.550750 -1.017047 0.228925 7 7 0 -1.825359 2.744007 -0.379319 8 7 0 -3.487073 3.761027 0.754704 9 7 0 8.663315 0.924576 -1.671485 10 6 0 -1.561680 -0.208910 -0.138298 11 6 0 -0.886406 -1.561310 0.255640 12 6 0 -1.439514 0.801500 1.027106 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512148 -0.941743 15 6 0 0.478815 -1.382258 0.865502 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240511 -1.770140 18 6 0 2.652605 -0.967581 1.054379 19 6 0 -5.304029 -1.136672 0.169143 20 6 0 -4.850820 -0.454928 -2.114216 21 6 0 -3.124115 2.658680 1.393060 22 6 0 2.404560 -1.314512 2.360303 23 6 0 -5.722123 -0.899994 -1.132113 24 6 0 3.949582 -0.565401 0.490623 25 6 0 -2.667965 3.763304 -0.322882 26 6 0 5.112984 -0.515838 1.274672 27 6 0 4.036569 -0.219718 -0.866586 28 6 0 6.325376 -0.133917 0.724829 29 6 0 5.244001 0.163800 -1.428384 30 6 0 6.398407 0.209072 -0.633940 31 6 0 7.646691 0.603414 -1.205777 32 1 0 -1.526329 -2.011770 1.020300 33 1 0 -0.381737 1.026955 1.184760 34 1 0 -1.860915 0.400216 1.948562 35 1 0 -0.152379 -2.098517 -1.711911 36 1 0 -1.796676 -2.676635 -1.370937 37 1 0 -0.403212 -3.478148 -0.625105 38 1 0 -1.073600 1.247760 -1.313420 39 1 0 -2.815781 0.099167 -2.521706 40 1 0 -5.988855 -1.485951 0.932600 41 1 0 -5.210555 -0.283238 -3.122437 42 1 0 -3.537359 2.281097 2.318011 43 1 0 3.087669 -1.359741 3.196368 44 1 0 -2.682470 4.530203 -1.085308 45 1 0 5.078459 -0.778272 2.326744 46 1 0 3.139399 -0.256258 -1.473924 47 1 0 7.217708 -0.099729 1.340623 48 1 0 5.299188 0.428990 -2.478889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130954 4.813514 7 N 5.929275 4.756349 6.548236 2.772249 1.351461 8 N 7.155219 5.003502 6.401662 4.786112 2.189777 9 N 9.352503 12.864596 15.806783 9.567009 11.116552 10 C 3.860815 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958106 3.845186 6.111471 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872828 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201617 6.621346 25 C 7.071427 5.396980 6.623932 4.017141 2.090296 26 C 4.702049 8.717073 12.437500 6.550307 7.702365 27 C 4.977345 8.090269 11.097359 4.952485 6.762078 28 C 6.077177 9.997033 13.545308 7.479259 8.732984 29 C 6.294781 9.453501 12.320237 6.121563 7.912485 30 C 6.766916 10.333551 13.497421 7.299371 8.831772 31 C 8.191442 11.725223 14.758601 8.526326 10.072630 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314331 6.347021 3.356147 2.059651 35 H 4.385578 4.943077 6.933364 2.538685 5.199126 36 H 4.784623 3.886553 5.443212 3.111494 5.176061 37 H 3.822160 4.584079 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865806 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185413 6.699329 44 H 8.004510 6.397771 7.120063 4.610579 3.131596 45 H 4.432606 8.676115 12.666111 7.030088 7.904718 46 H 4.910273 7.487788 10.185448 4.056368 6.159504 47 H 6.775012 10.844657 14.532182 8.507415 9.611317 48 H 7.118726 9.942326 12.448694 6.294183 8.254953 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613806 10.723446 12.710774 0.000000 10 C 3.236535 2.974447 4.501665 10.401249 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589692 2.429041 3.609086 10.457758 1.547261 13 C 4.676620 3.424647 4.417046 11.843385 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317971 4.703922 12.941574 2.577641 17 C 5.505027 3.702888 4.731616 12.238660 2.548810 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240384 5.256583 14.238095 3.867873 20 C 6.840058 4.732491 5.278711 13.591574 3.844895 21 C 6.059748 2.198949 1.324540 12.302116 3.606845 22 C 2.315221 6.470651 7.940427 7.774371 4.816267 23 C 7.400055 5.387969 5.502785 14.510713 4.332961 24 C 2.454967 6.712594 8.607645 5.395741 5.558474 25 C 6.399516 1.323683 1.353564 11.759039 4.127519 26 C 3.746239 7.842376 9.618883 4.833165 6.829482 27 C 2.831108 6.586599 8.664877 4.833638 5.645433 28 C 4.880870 8.714130 10.557255 3.511223 7.934498 29 C 4.216773 7.598279 9.692139 3.511351 6.936896 30 C 5.074217 8.609358 10.595632 2.591960 7.986448 31 C 6.468752 9.746020 11.737747 1.163423 9.305562 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970870 2.734713 4.159713 9.485862 2.161044 34 H 4.074954 3.303581 3.919787 11.141773 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834255 36 H 4.064364 5.510671 6.987080 11.066637 2.768446 37 H 3.256433 6.387341 7.988725 10.133153 3.502421 38 H 3.794126 1.917405 4.051974 9.748855 1.934172 39 H 5.280010 3.544847 4.959306 11.540097 2.710778 40 H 7.586876 6.078518 5.815612 15.075742 4.730490 41 H 7.581910 5.305513 5.861629 14.001727 4.714329 42 H 6.413337 3.228129 2.153288 12.907854 4.017075 43 H 3.359356 7.332402 8.683963 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919353 4.961067 45 H 4.111276 8.209259 9.820636 5.633535 7.105776 46 H 2.449959 5.903267 8.063218 5.652172 4.887359 47 H 5.847371 9.634422 11.394782 3.494535 8.903750 48 H 4.845004 7.779889 9.937654 3.494976 7.277142 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586047 6.197383 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688190 8.337505 6.627282 4.732190 27 C 5.224456 5.883574 7.089626 5.357439 4.124226 28 C 7.366640 7.826870 9.445989 7.699117 5.980001 29 C 6.587399 7.148808 8.359949 6.632384 5.509918 30 C 7.549444 8.033869 9.461539 7.706462 6.310485 31 C 8.923873 9.358639 10.762268 9.011568 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831451 8.593228 6.950181 4.863821 46 H 4.571833 5.323574 6.260959 4.575033 3.717458 47 H 8.306026 8.709649 10.421902 8.682948 6.876285 48 H 7.049859 7.605319 8.620274 6.948008 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308987 6.828980 4.544744 4.997705 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178479 25 C 4.912886 4.341655 7.251661 5.585757 5.076142 26 C 9.126868 9.157734 2.511187 10.493893 10.524526 27 C 8.144108 7.609793 2.482893 9.442474 8.977616 28 C 10.326906 10.156531 3.780587 11.685776 11.535622 29 C 9.465706 8.779340 3.762906 10.747290 10.136992 30 C 10.484846 9.992759 4.273870 11.806904 11.365616 31 C 11.831715 11.212113 5.702387 13.139234 12.575100 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633511 5.471903 5.749081 34 H 2.893320 4.121859 4.800240 4.169340 5.116343 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128542 3.849188 37 H 4.527171 4.637219 4.296700 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103967 4.406802 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799102 4.891737 7.954050 6.368649 5.532804 45 H 9.238816 9.539193 2.745819 10.610361 10.881970 46 H 7.395867 6.665366 2.671191 8.646749 8.018294 47 H 11.250413 11.179506 4.655670 12.619093 12.558322 48 H 9.814866 8.872283 4.630204 11.040452 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826001 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632857 7.949302 0.000000 26 C 8.828441 3.025232 11.105842 1.403814 9.022549 27 C 8.041553 3.778205 9.785977 1.403238 7.817343 28 C 9.876133 4.409237 12.213818 2.425990 9.857292 29 C 9.176619 4.960038 11.021583 2.426899 8.762291 30 C 10.039309 5.218966 12.181357 2.803782 9.743121 31 C 11.268910 6.623843 13.453284 4.232318 10.823887 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824633 6.131946 4.666663 3.871360 34 H 2.646680 4.615637 5.107841 6.067939 4.137771 35 H 6.411161 4.871912 5.726663 4.901804 6.528286 36 H 6.153647 5.781688 4.315395 6.398608 6.582581 37 H 7.009777 4.634390 5.932517 5.354975 7.593357 38 H 3.677002 5.670897 5.123913 5.636886 3.138650 39 H 4.687385 7.285909 3.372849 7.435450 4.275813 40 H 5.059321 8.515701 2.162760 9.990760 6.337130 41 H 5.779085 9.440018 2.145572 9.850986 5.538661 42 H 1.081144 6.945258 5.176475 8.215607 3.150730 43 H 7.614846 1.080596 9.826472 2.948716 8.471011 44 H 3.136871 8.480024 6.223240 8.510749 1.081498 45 H 8.942406 2.727346 11.341565 2.165877 9.362346 46 H 7.479844 4.044896 8.891445 2.147419 7.155924 47 H 10.703498 5.067724 13.198260 3.408812 10.743221 48 H 9.534964 5.902241 11.182544 3.410022 8.901772 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141467 8.078546 7.521071 8.394646 33 H 5.707911 5.028284 6.822354 6.262785 7.067316 34 H 7.066013 6.564274 8.294467 7.870164 8.655764 35 H 6.256884 4.668162 7.194349 5.858274 7.028498 36 H 7.707897 6.349610 8.765008 7.592265 8.719510 37 H 6.543153 5.512470 7.634140 6.767574 7.736775 38 H 6.934141 5.335445 7.797970 6.410948 7.574394 39 H 8.812266 7.056615 9.703354 8.133856 9.406222 40 H 11.149393 10.263993 12.389974 11.596248 12.600453 41 H 11.223374 9.518519 12.161474 10.600349 11.882886 42 H 9.150947 8.588371 10.278330 9.779095 10.570088 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581290 8.231347 10.303975 9.056053 10.066689 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387473 3.251306 0.000000 34 H 10.019267 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267538 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744726 4.034321 2.601602 3.461029 3.493568 39 H 10.556953 4.320248 4.530260 4.581015 3.546730 40 H 13.959449 4.494254 6.149639 4.650774 6.436858 41 H 13.029525 5.807204 6.601973 6.115736 5.556075 42 H 11.845450 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666868 5.398421 5.927470 44 H 11.051052 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863166 7.048885 6.739099 46 H 4.596371 5.574225 4.594957 6.094875 3.779730 47 H 2.676302 8.956376 7.684091 9.112679 8.223825 48 H 2.676193 8.049181 6.786221 8.418446 6.057733 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289250 4.767693 2.498410 4.300651 42 H 6.420080 7.187053 4.508346 5.357644 4.703174 43 H 6.815519 5.592634 6.667338 8.347185 9.355419 44 H 7.266686 8.339094 3.662639 4.659945 7.155295 45 H 8.033935 6.786123 7.429901 9.305719 11.177205 46 H 5.498514 4.863246 4.476292 6.057090 9.519902 47 H 9.759719 8.564824 8.809395 10.753048 13.285383 48 H 7.824560 7.156787 6.530017 8.121782 11.946764 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610402 0.000000 44 H 5.806058 4.167960 9.290785 0.000000 45 H 11.653431 9.142874 2.248910 10.002701 0.000000 46 H 8.511172 8.086782 4.799164 7.546879 4.298550 47 H 13.206600 11.058711 4.699855 11.195308 2.451375 48 H 10.553489 10.223753 6.348142 9.081238 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800215661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000436 -0.000003145 -0.000002119 2 9 0.000000285 -0.000002299 -0.000000800 3 9 -0.000000181 0.000001456 -0.000000253 4 8 -0.000000201 0.000001495 0.000000611 5 7 0.000000071 -0.000000982 0.000002845 6 7 0.000000019 -0.000000243 -0.000001363 7 7 -0.000000224 0.000000315 0.000003872 8 7 -0.000000088 -0.000001009 0.000005224 9 7 -0.000000198 0.000002418 -0.000000024 10 6 -0.000000033 0.000000085 0.000000098 11 6 0.000000105 -0.000000366 -0.000001669 12 6 0.000000094 -0.000001306 0.000001318 13 6 -0.000000072 0.000000428 -0.000000040 14 6 -0.000000031 0.000001101 -0.000002861 15 6 0.000000184 -0.000001082 -0.000001665 16 6 0.000000148 -0.000000750 -0.000000437 17 6 -0.000000217 0.000002003 0.000000368 18 6 0.000000187 -0.000001225 -0.000001442 19 6 0.000000070 -0.000000456 -0.000000503 20 6 -0.000000274 0.000002381 0.000000238 21 6 0.000000149 -0.000001968 0.000003844 22 6 0.000000389 -0.000002836 -0.000001818 23 6 -0.000000129 0.000001134 -0.000000181 24 6 0.000000088 -0.000000468 -0.000001142 25 6 -0.000000169 0.000000241 0.000005097 26 6 0.000000299 -0.000001382 -0.000001238 27 6 -0.000000084 0.000001246 -0.000000808 28 6 0.000000142 -0.000000609 -0.000001187 29 6 -0.000000007 0.000001979 -0.000000316 30 6 0.000000043 0.000001064 -0.000000599 31 6 -0.000000625 0.000001640 -0.000000042 32 1 0.000000232 -0.000001342 -0.000002148 33 1 0.000000113 -0.000001507 0.000001437 34 1 0.000000270 -0.000002499 0.000000868 35 1 -0.000000161 0.000002073 -0.000002445 36 1 -0.000000084 0.000001588 -0.000002920 37 1 0.000000053 0.000000727 -0.000004108 38 1 -0.000000232 0.000001535 0.000001798 39 1 -0.000000374 0.000002959 0.000000642 40 1 0.000000188 -0.000001421 -0.000000853 41 1 -0.000000440 0.000003602 0.000000512 42 1 0.000000222 -0.000003023 0.000003449 43 1 0.000000522 -0.000003831 -0.000001992 44 1 -0.000000350 0.000001214 0.000006071 45 1 0.000000351 -0.000002698 -0.000001553 46 1 -0.000000228 0.000001922 -0.000000647 47 1 0.000000148 -0.000001397 -0.000001040 48 1 -0.000000408 0.000003240 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000038 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= -6.55D-11 DEPred=-1.54D-12 R= 4.25D+01 Trust test= 4.25D+01 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.47285948D-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: 0.46710 0.53290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 -0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 -0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 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3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.437150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712735 2.562058 2 9 0 -3.569345 -1.145702 1.730545 3 9 0 -7.009922 -1.112716 -1.440160 4 8 0 -0.873815 0.292676 -1.257338 5 7 0 -2.132545 2.040588 0.733011 6 7 0 1.550750 -1.017048 0.228926 7 7 0 -1.825356 2.744006 -0.379321 8 7 0 -3.487069 3.761029 0.754701 9 7 0 8.663312 0.924582 -1.671484 10 6 0 -1.561680 -0.208911 -0.138298 11 6 0 -0.886406 -1.561312 0.255640 12 6 0 -1.439513 0.801499 1.027105 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805050 -2.512150 -0.941742 15 6 0 0.478815 -1.382260 0.865503 16 6 0 -3.969024 -0.908901 0.460818 17 6 0 -3.519363 -0.240512 -1.770140 18 6 0 2.652605 -0.967583 1.054379 19 6 0 -5.304030 -1.136671 0.169144 20 6 0 -4.850821 -0.454929 -2.114215 21 6 0 -3.124112 2.658682 1.393058 22 6 0 2.404560 -1.314515 2.360303 23 6 0 -5.722123 -0.899993 -1.132112 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667961 3.763303 -0.322885 26 6 0 5.112984 -0.515841 1.274671 27 6 0 4.036567 -0.219714 -0.866584 28 6 0 6.325375 -0.133919 0.724829 29 6 0 5.243998 0.163807 -1.428382 30 6 0 6.398405 0.209075 -0.633939 31 6 0 7.646689 0.603419 -1.205776 32 1 0 -1.526329 -2.011771 1.020301 33 1 0 -0.381735 1.026954 1.184759 34 1 0 -1.860914 0.400217 1.948562 35 1 0 -0.152380 -2.098520 -1.711910 36 1 0 -1.796677 -2.676637 -1.370936 37 1 0 -0.403213 -3.478150 -0.625103 38 1 0 -1.073599 1.247758 -1.313421 39 1 0 -2.815781 0.099165 -2.521706 40 1 0 -5.988856 -1.485949 0.932601 41 1 0 -5.210555 -0.283238 -3.122436 42 1 0 -3.537357 2.281100 2.318009 43 1 0 3.087669 -1.359745 3.196368 44 1 0 -2.682466 4.530202 -1.085312 45 1 0 5.078461 -0.778279 2.326743 46 1 0 3.139396 -0.256251 -1.473922 47 1 0 7.217708 -0.099733 1.340622 48 1 0 5.299185 0.429000 -2.478886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436869 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074709 3.634819 6.201193 2.932761 0.000000 6 N 2.562362 5.337300 8.722390 3.130953 4.813512 7 N 5.929277 4.756349 6.548237 2.772249 1.351461 8 N 7.155222 5.003503 6.401664 4.786112 2.189777 9 N 9.352502 12.864594 15.806782 9.567006 11.116546 10 C 3.860816 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671457 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661274 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958108 3.845187 6.111472 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139857 5.872829 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642539 11.141731 5.201616 6.621344 25 C 7.071429 5.396981 6.623933 4.017141 2.090296 26 C 4.702049 8.717073 12.437500 6.550307 7.702364 27 C 4.977345 8.090267 11.097358 4.952482 6.762072 28 C 6.077177 9.997032 13.545308 7.479258 8.732981 29 C 6.294781 9.453499 12.320235 6.121560 7.912479 30 C 6.766916 10.333549 13.497420 7.299369 8.831767 31 C 8.191442 11.725221 14.758600 8.526323 10.072624 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269235 3.896045 7.443201 2.597141 2.072888 34 H 3.415782 2.314331 6.347021 3.356147 2.059651 35 H 4.385577 4.943077 6.933364 2.538685 5.199125 36 H 4.784623 3.886553 5.443213 3.111494 5.176061 37 H 3.822158 4.584079 7.064573 3.852313 5.940668 38 H 5.207320 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938580 2.570314 2.609957 5.841488 5.229477 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865809 3.476940 6.140076 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185413 6.699330 44 H 8.004511 6.397772 7.120064 4.610579 3.131596 45 H 4.432607 8.676116 12.666112 7.030089 7.904720 46 H 4.910272 7.487785 10.185446 4.056364 6.159495 47 H 6.775012 10.844657 14.532182 8.507415 9.611316 48 H 7.118725 9.942324 12.448692 6.294179 8.254944 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963194 2.254247 0.000000 9 N 7.613805 10.723439 12.710765 0.000000 10 C 3.236535 2.974447 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589690 2.429041 3.609086 10.457754 1.547261 13 C 4.676620 3.424647 4.417047 11.843383 1.535092 14 C 3.025820 5.383726 7.030214 10.099185 2.554001 15 C 1.299097 4.887214 6.495685 8.873771 2.558902 16 C 5.525701 4.317971 4.703923 12.941572 2.577641 17 C 5.505026 3.702888 4.731616 12.238658 2.548810 18 C 1.377645 5.990285 7.755331 6.865801 4.445026 19 C 6.856083 5.240385 5.256585 14.238093 3.867873 20 C 6.840058 4.732491 5.278712 13.591572 3.844895 21 C 6.059746 2.198949 1.324540 12.302109 3.606845 22 C 2.315221 6.470651 7.940428 7.774371 4.816267 23 C 7.400055 5.387970 5.502786 14.510712 4.332961 24 C 2.454967 6.712591 8.607642 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759031 4.127519 26 C 3.746239 7.842375 9.618882 4.833165 6.829482 27 C 2.831108 6.586592 8.664870 4.833637 5.645430 28 C 4.880870 8.714128 10.557252 3.511223 7.934498 29 C 4.216773 7.598271 9.692130 3.511351 6.936893 30 C 5.074217 8.609353 10.595626 2.591959 7.986446 31 C 6.468752 9.746013 11.737739 1.163423 9.305559 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970868 2.734713 4.159713 9.485858 2.161044 34 H 4.074952 3.303581 3.919788 11.141770 2.194438 35 H 2.799477 5.293836 7.179041 9.319721 2.834255 36 H 4.064364 5.510670 6.987080 11.066638 2.768446 37 H 3.256434 6.387341 7.988726 10.133156 3.502421 38 H 3.794125 1.917404 4.051974 9.748850 1.934172 39 H 5.280009 3.544847 4.959306 11.540094 2.710778 40 H 7.586875 6.078518 5.815613 15.075740 4.730490 41 H 7.581910 5.305513 5.861629 14.001725 4.714329 42 H 6.413336 3.228129 2.153288 12.907847 4.017076 43 H 3.359356 7.332403 8.683964 7.746091 5.836168 44 H 7.100656 2.103225 2.150503 11.919344 4.961067 45 H 4.111276 8.209260 9.820638 5.633535 7.105777 46 H 2.449959 5.903258 8.063208 5.652172 4.887356 47 H 5.847371 9.634420 11.394780 3.494535 8.903750 48 H 4.845004 7.779878 9.937643 3.494976 7.277138 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439541 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585568 7.055351 5.333669 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688190 8.337505 6.627282 4.732190 27 C 5.224456 5.883569 7.089624 5.357440 4.124226 28 C 7.366640 7.826869 9.445988 7.699118 5.980001 29 C 6.587399 7.148803 8.359947 6.632386 5.509918 30 C 7.549444 8.033866 9.461537 7.706463 6.310485 31 C 8.923873 9.358635 10.762266 9.011569 7.720850 32 H 1.094130 2.814618 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134417 35 H 2.167635 4.191542 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465533 7.199477 5.797004 3.498508 44 H 6.490802 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831452 8.593229 6.950180 4.863821 46 H 4.571833 5.323568 6.260956 4.575036 3.717458 47 H 8.306026 8.709649 10.421902 8.682948 6.876285 48 H 7.049859 7.605312 8.620271 6.948011 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161139 2.425675 0.000000 21 C 3.782935 4.308987 6.828979 4.544745 4.997705 22 C 6.662969 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810360 1.470278 9.276800 9.178478 25 C 4.912886 4.341655 7.251659 5.585758 5.076142 26 C 9.126868 9.157734 2.511187 10.493893 10.524526 27 C 8.144106 7.609791 2.482893 9.442472 8.977615 28 C 10.326905 10.156530 3.780588 11.685776 11.535622 29 C 9.465705 8.779338 3.762906 10.747289 10.136990 30 C 10.484844 9.992758 4.273870 11.806903 11.365615 31 C 11.831713 11.212111 5.702387 13.139232 12.575098 32 H 2.737901 3.859546 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121859 4.800239 4.169340 5.116343 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010269 5.347815 4.128543 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716397 4.803313 7.103965 4.406803 5.371746 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799103 4.891737 7.954049 6.368650 5.532805 45 H 9.238816 9.539193 2.745819 10.610362 10.881971 46 H 7.395864 6.665363 2.671191 8.646747 8.018292 47 H 11.250413 11.179505 4.655670 12.619093 12.558321 48 H 9.814863 8.872280 4.630204 11.040450 10.194946 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825998 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632858 7.949299 0.000000 26 C 8.828440 3.025233 11.105842 1.403814 9.022548 27 C 8.041546 3.778205 9.785976 1.403238 7.817335 28 C 9.876131 4.409237 12.213817 2.425990 9.857289 29 C 9.176611 4.960038 11.021582 2.426899 8.762283 30 C 10.039304 5.218966 12.181356 2.803782 9.743115 31 C 11.268904 6.623843 13.453282 4.232318 10.823879 32 H 4.950251 4.211136 4.844958 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666661 3.871360 34 H 2.646680 4.615638 5.107840 6.067937 4.137771 35 H 6.411161 4.871912 5.726664 4.901804 6.528285 36 H 6.153647 5.781688 4.315395 6.398609 6.582581 37 H 7.009777 4.634389 5.932517 5.354976 7.593357 38 H 3.677001 5.670898 5.123914 5.636884 3.138650 39 H 4.687385 7.285909 3.372849 7.435449 4.275813 40 H 5.059322 8.515701 2.162760 9.990760 6.337132 41 H 5.779086 9.440019 2.145572 9.850986 5.538662 42 H 1.081144 6.945258 5.176475 8.215604 3.150730 43 H 7.614847 1.080596 9.826472 2.948716 8.471012 44 H 3.136871 8.480024 6.223241 8.510746 1.081498 45 H 8.942408 2.727346 11.341566 2.165877 9.362347 46 H 7.479835 4.044896 8.891443 2.147419 7.155914 47 H 10.703496 5.067725 13.198260 3.408811 10.743219 48 H 9.534955 5.902241 11.182542 3.410022 8.901760 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707910 5.028279 6.822353 6.262780 7.067312 34 H 7.066013 6.564270 8.294466 7.870160 8.655761 35 H 6.256883 4.668164 7.194349 5.858276 7.028499 36 H 7.707897 6.349612 8.765008 7.592267 8.719510 37 H 6.543153 5.512474 7.634141 6.767577 7.736777 38 H 6.934141 5.335441 7.797968 6.410943 7.574391 39 H 8.812266 7.056613 9.703353 8.133854 9.406220 40 H 11.149393 10.263991 12.389974 11.596247 12.600452 41 H 11.223374 9.518517 12.161474 10.600347 11.882885 42 H 9.150946 8.588366 10.278328 9.779088 10.570083 43 H 2.916674 4.325235 4.253692 5.325342 5.300322 44 H 9.581289 8.231339 10.303972 9.056044 10.066682 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873733 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387469 3.251305 0.000000 34 H 10.019264 2.606012 1.778809 0.000000 35 H 8.269347 3.059450 4.267538 4.749929 0.000000 36 H 9.998159 2.496627 4.717014 4.526612 1.776005 37 H 9.044186 2.473664 4.855103 4.877538 1.774104 38 H 8.744722 4.034321 2.601602 3.461029 3.493567 39 H 10.556951 4.320248 4.530260 4.581015 3.546730 40 H 13.959448 4.494254 6.149639 4.650774 6.436858 41 H 13.029523 5.807204 6.601973 6.115736 5.556075 42 H 11.845444 4.914979 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666869 5.398422 5.927469 44 H 11.051043 6.969050 4.766480 5.190001 7.122774 45 H 4.580783 6.844819 5.863167 7.048886 6.739098 46 H 4.596370 5.574225 4.594950 6.094870 3.779733 47 H 2.676302 8.956376 7.684091 9.112679 8.223824 48 H 2.676192 8.049181 6.786214 8.418440 6.057735 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822593 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929340 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420081 7.187053 4.508346 5.357645 4.703175 43 H 6.815519 5.592633 6.667339 8.347186 9.355419 44 H 7.266686 8.339094 3.662639 4.659945 7.155296 45 H 8.033934 6.786122 7.429903 9.305720 11.177205 46 H 5.498517 4.863251 4.476285 6.057088 9.519900 47 H 9.759718 8.564824 8.809395 10.753048 13.285383 48 H 7.824563 7.156792 6.530011 8.121779 11.946762 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485546 7.610403 0.000000 44 H 5.806059 4.167960 9.290786 0.000000 45 H 11.653432 9.142876 2.248911 10.002703 0.000000 46 H 8.511170 8.086774 4.799164 7.546868 4.298550 47 H 13.206600 11.058710 4.699855 11.195306 2.451375 48 H 10.553486 10.223744 6.348142 9.081225 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801001369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3205 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3071 373. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000435 -0.000003149 -0.000002085 2 9 0.000000295 -0.000002305 -0.000000781 3 9 -0.000000158 0.000001458 -0.000000249 4 8 -0.000000196 0.000001492 0.000000599 5 7 0.000000019 -0.000000999 0.000002903 6 7 0.000000104 -0.000000242 -0.000001355 7 7 -0.000000168 0.000000356 0.000003772 8 7 -0.000000064 -0.000001099 0.000005250 9 7 -0.000000318 0.000002375 0.000000033 10 6 -0.000000011 0.000000087 0.000000076 11 6 0.000000097 -0.000000384 -0.000001681 12 6 0.000000107 -0.000001346 0.000001310 13 6 -0.000000048 0.000000439 -0.000000012 14 6 -0.000000034 0.000001098 -0.000002863 15 6 0.000000183 -0.000001067 -0.000001651 16 6 0.000000098 -0.000000755 -0.000000431 17 6 -0.000000244 0.000002010 0.000000324 18 6 0.000000192 -0.000001212 -0.000001464 19 6 0.000000071 -0.000000454 -0.000000521 20 6 -0.000000286 0.000002377 0.000000251 21 6 0.000000095 -0.000001883 0.000003853 22 6 0.000000396 -0.000002823 -0.000001864 23 6 -0.000000126 0.000001132 -0.000000174 24 6 0.000000091 -0.000000466 -0.000001138 25 6 -0.000000191 0.000000266 0.000005123 26 6 0.000000154 -0.000001386 -0.000001246 27 6 -0.000000147 0.000001187 -0.000000700 28 6 0.000000085 -0.000000685 -0.000000826 29 6 -0.000000328 0.000001935 -0.000000500 30 6 -0.000000164 0.000000997 -0.000000512 31 6 0.000000044 0.000001852 -0.000000349 32 1 0.000000227 -0.000001346 -0.000002141 33 1 0.000000130 -0.000001501 0.000001436 34 1 0.000000262 -0.000002504 0.000000876 35 1 -0.000000159 0.000002076 -0.000002444 36 1 -0.000000087 0.000001587 -0.000002921 37 1 0.000000053 0.000000728 -0.000004106 38 1 -0.000000241 0.000001542 0.000001812 39 1 -0.000000368 0.000002964 0.000000640 40 1 0.000000194 -0.000001421 -0.000000856 41 1 -0.000000437 0.000003604 0.000000514 42 1 0.000000237 -0.000003021 0.000003425 43 1 0.000000508 -0.000003833 -0.000002003 44 1 -0.000000345 0.000001201 0.000006078 45 1 0.000000368 -0.000002673 -0.000001581 46 1 -0.000000188 0.000001917 -0.000000648 47 1 0.000000221 -0.000001370 -0.000001035 48 1 -0.000000361 0.000003247 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000021 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= 2.32D-11 DEPred=-1.44D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 7.04D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.00344807D-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: 0.69346 0.30654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000239 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 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0.00000 -0.72592 D7 1.39646 -0.00000 -0.00000 0.00000 0.00000 1.39646 D8 3.11405 0.00000 -0.00000 -0.00000 -0.00000 3.11405 D9 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D10 -0.98100 -0.00000 -0.00000 -0.00000 -0.00000 -0.98100 D11 1.10625 -0.00000 -0.00000 -0.00000 -0.00000 1.10625 D12 -3.11926 -0.00000 -0.00000 -0.00000 -0.00000 -3.11926 D13 2.12815 -0.00000 -0.00000 -0.00000 -0.00000 2.12815 D14 -2.06779 0.00000 -0.00000 -0.00000 -0.00000 -2.06779 D15 -0.01012 -0.00000 -0.00000 -0.00000 -0.00000 -0.01012 D16 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D17 -3.13845 -0.00000 -0.00000 -0.00000 -0.00000 -3.13845 D18 -3.11554 0.00000 0.00000 0.00000 0.00000 -3.11554 D19 0.03288 -0.00000 0.00000 0.00000 0.00000 0.03288 D20 -0.00841 -0.00000 -0.00000 0.00000 0.00000 -0.00841 D21 -3.12062 -0.00000 -0.00000 0.00000 0.00000 -3.12062 D22 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D23 -3.13730 -0.00000 -0.00000 -0.00000 -0.00000 -3.13730 D24 0.00596 -0.00000 -0.00000 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0.00000 0.00000 -3.07515 D43 1.12341 0.00000 0.00000 -0.00000 0.00000 1.12341 D44 -0.97663 0.00000 0.00000 0.00000 0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 0.00000 0.00000 -0.96854 D46 -3.05318 -0.00000 0.00000 0.00000 0.00000 -3.05318 D47 1.12997 0.00000 0.00000 0.00000 0.00000 1.12997 D48 -3.09966 0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 0.00000 -0.00000 -0.00000 0.04685 D50 1.12328 -0.00000 0.00000 -0.00000 -0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 0.00000 -0.00000 -0.00000 1.12788 D55 -0.97543 -0.00000 -0.00000 -0.00000 -0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 -0.00000 -0.00000 -3.06320 D57 -1.07262 0.00000 -0.00000 -0.00000 -0.00000 -1.07262 D58 3.10725 0.00000 -0.00000 -0.00000 -0.00000 3.10725 D59 1.01948 0.00000 -0.00000 -0.00000 -0.00000 1.01948 D60 -3.11784 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 3.13829 -0.00000 -0.00000 0.00000 -0.00000 3.13829 D87 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D88 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D89 -3.12376 -0.00000 -0.00000 0.00000 -0.00000 -3.12376 D90 0.01811 -0.00000 -0.00000 0.00000 -0.00000 0.01811 D91 0.01644 -0.00000 -0.00000 0.00000 -0.00000 0.01644 D92 -3.12488 -0.00000 -0.00000 0.00000 -0.00000 -3.12488 D93 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 0.00000 0.00000 -3.14034 D105 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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=-3.675041D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712731 2.562058 2 9 0 -3.569345 -1.145703 1.730544 3 9 0 -7.009921 -1.112718 -1.440162 4 8 0 -0.873815 0.292678 -1.257336 5 7 0 -2.132547 2.040588 0.733013 6 7 0 1.550750 -1.017047 0.228926 7 7 0 -1.825358 2.744007 -0.379319 8 7 0 -3.487073 3.761027 0.754703 9 7 0 8.663314 0.924576 -1.671486 10 6 0 -1.561680 -0.208910 -0.138297 11 6 0 -0.886406 -1.561310 0.255640 12 6 0 -1.439514 0.801500 1.027106 13 6 0 -3.038333 -0.457158 -0.476492 14 6 0 -0.805049 -2.512148 -0.941742 15 6 0 0.478815 -1.382258 0.865503 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240511 -1.770140 18 6 0 2.652605 -0.967581 1.054379 19 6 0 -5.304029 -1.136672 0.169142 20 6 0 -4.850820 -0.454928 -2.114216 21 6 0 -3.124115 2.658681 1.393060 22 6 0 2.404561 -1.314512 2.360303 23 6 0 -5.722123 -0.899994 -1.132114 24 6 0 3.949582 -0.565401 0.490623 25 6 0 -2.667964 3.763304 -0.322883 26 6 0 5.112984 -0.515840 1.274671 27 6 0 4.036568 -0.219716 -0.866585 28 6 0 6.325376 -0.133919 0.724828 29 6 0 5.244000 0.163803 -1.428383 30 6 0 6.398407 0.209072 -0.633940 31 6 0 7.646690 0.603414 -1.205778 32 1 0 -1.526329 -2.011770 1.020300 33 1 0 -0.381737 1.026955 1.184761 34 1 0 -1.860916 0.400217 1.948562 35 1 0 -0.152379 -2.098517 -1.711910 36 1 0 -1.796676 -2.676636 -1.370936 37 1 0 -0.403212 -3.478148 -0.625104 38 1 0 -1.073599 1.247760 -1.313419 39 1 0 -2.815781 0.099166 -2.521706 40 1 0 -5.988856 -1.485951 0.932600 41 1 0 -5.210555 -0.283238 -3.122437 42 1 0 -3.537360 2.281098 2.318010 43 1 0 3.087669 -1.359740 3.196368 44 1 0 -2.682469 4.530203 -1.085309 45 1 0 5.078461 -0.778276 2.326743 46 1 0 3.139397 -0.256254 -1.473923 47 1 0 7.217708 -0.099733 1.340621 48 1 0 5.299186 0.428994 -2.478888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610020 4.273436 6.297647 0.000000 5 N 5.074707 3.634819 6.201193 2.932761 0.000000 6 N 2.562362 5.337301 8.722390 3.130953 4.813514 7 N 5.929275 4.756349 6.548237 2.772249 1.351460 8 N 7.155220 5.003503 6.401663 4.786112 2.189777 9 N 9.352502 12.864595 15.806782 9.567008 11.116552 10 C 3.860815 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671455 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080394 6.380224 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261117 9.980391 4.400900 5.661276 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660828 21 C 5.958106 3.845187 6.111471 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139856 5.872829 23 C 7.497999 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642540 11.141732 5.201617 6.621346 25 C 7.071427 5.396981 6.623933 4.017141 2.090296 26 C 4.702049 8.717074 12.437500 6.550307 7.702366 27 C 4.977345 8.090268 11.097358 4.952483 6.762076 28 C 6.077177 9.997034 13.545308 7.479259 8.732985 29 C 6.294781 9.453500 12.320236 6.121562 7.912484 30 C 6.766916 10.333551 13.497421 7.299371 8.831771 31 C 8.191442 11.725223 14.758601 8.526325 10.072630 32 H 2.767059 2.329900 6.077166 3.305130 4.107510 33 H 3.269233 3.896045 7.443201 2.597141 2.072888 34 H 3.415780 2.314332 6.347021 3.356147 2.059651 35 H 4.385578 4.943076 6.933363 2.538685 5.199126 36 H 4.784623 3.886552 5.443212 3.111495 5.176061 37 H 3.822160 4.584079 7.064573 3.852313 5.940668 38 H 5.207318 4.606856 6.389666 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850859 40 H 6.938580 2.570314 2.609957 5.841488 5.229477 41 H 8.361065 5.195079 2.599193 4.755796 5.453328 42 H 5.865807 3.476939 6.140075 4.881741 2.131563 43 H 2.446002 6.819845 11.113944 6.185412 6.699329 44 H 8.004509 6.397772 7.120064 4.610579 3.131596 45 H 4.432606 8.676116 12.666112 7.030089 7.904721 46 H 4.910273 7.487787 10.185447 4.056366 6.159501 47 H 6.775012 10.844658 14.532182 8.507415 9.611319 48 H 7.118725 9.942326 12.448692 6.294181 8.254951 6 7 8 9 10 6 N 0.000000 7 N 5.090540 0.000000 8 N 6.963196 2.254247 0.000000 9 N 7.613805 10.723445 12.710773 0.000000 10 C 3.236535 2.974447 4.501665 10.401248 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589692 2.429041 3.609086 10.457758 1.547261 13 C 4.676620 3.424647 4.417046 11.843385 1.535092 14 C 3.025819 5.383727 7.030214 10.099184 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525702 4.317971 4.703923 12.941574 2.577641 17 C 5.505026 3.702888 4.731615 12.238659 2.548810 18 C 1.377645 5.990287 7.755333 6.865801 4.445027 19 C 6.856084 5.240385 5.256584 14.238095 3.867873 20 C 6.840058 4.732491 5.278711 13.591573 3.844895 21 C 6.059748 2.198949 1.324540 12.302116 3.606845 22 C 2.315221 6.470650 7.940428 7.774371 4.816267 23 C 7.400055 5.387970 5.502786 14.510713 4.332961 24 C 2.454967 6.712594 8.607645 5.395741 5.558474 25 C 6.399515 1.323683 1.353564 11.759038 4.127519 26 C 3.746239 7.842377 9.618884 4.833165 6.829482 27 C 2.831108 6.586597 8.664875 4.833637 5.645432 28 C 4.880870 8.714131 10.557256 3.511223 7.934499 29 C 4.216773 7.598277 9.692137 3.511351 6.936895 30 C 5.074217 8.609357 10.595632 2.591959 7.986448 31 C 6.468752 9.746019 11.737746 1.163423 9.305561 32 H 3.329288 4.966464 6.102479 10.940597 2.143339 33 H 2.970871 2.734713 4.159713 9.485862 2.161044 34 H 4.074954 3.303581 3.919788 11.141774 2.194438 35 H 2.799477 5.293836 7.179041 9.319720 2.834255 36 H 4.064363 5.510671 6.987080 11.066637 2.768446 37 H 3.256433 6.387341 7.988725 10.133153 3.502421 38 H 3.794126 1.917404 4.051974 9.748854 1.934172 39 H 5.280010 3.544847 4.959306 11.540095 2.710778 40 H 7.586876 6.078518 5.815613 15.075742 4.730490 41 H 7.581910 5.305513 5.861629 14.001725 4.714329 42 H 6.413338 3.228129 2.153288 12.907854 4.017075 43 H 3.359356 7.332402 8.683963 7.746091 5.836168 44 H 7.100658 2.103225 2.150503 11.919352 4.961067 45 H 4.111276 8.209261 9.820639 5.633535 7.105777 46 H 2.449959 5.903264 8.063214 5.652172 4.887358 47 H 5.847371 9.634423 11.394784 3.494535 8.903751 48 H 4.845004 7.779885 9.937651 3.494976 7.277141 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458232 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585570 7.055352 5.333668 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688192 8.337505 6.627281 4.732190 27 C 5.224456 5.883573 7.089625 5.357439 4.124226 28 C 7.366640 7.826871 9.445989 7.699117 5.980001 29 C 6.587399 7.148807 8.359948 6.632385 5.509918 30 C 7.549444 8.033869 9.461539 7.706462 6.310485 31 C 8.923873 9.358639 10.762268 9.011567 7.720850 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134418 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606967 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944149 6.408331 5.626688 43 H 4.947907 5.465533 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831453 8.593229 6.950180 4.863821 46 H 4.571833 5.323572 6.260957 4.575034 3.717458 47 H 8.306026 8.709651 10.421902 8.682947 6.876285 48 H 7.049859 7.605317 8.620272 6.948009 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826399 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308986 6.828981 4.544744 4.997705 22 C 6.662969 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926109 7.810361 1.470278 9.276800 9.178478 25 C 4.912886 4.341655 7.251661 5.585758 5.076142 26 C 9.126869 9.157734 2.511187 10.493893 10.524527 27 C 8.144107 7.609792 2.482893 9.442473 8.977615 28 C 10.326906 10.156531 3.780587 11.685777 11.535622 29 C 9.465706 8.779339 3.762906 10.747290 10.136991 30 C 10.484845 9.992758 4.273870 11.806904 11.365615 31 C 11.831714 11.212112 5.702387 13.139233 12.575099 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633512 5.471903 5.749081 34 H 2.893320 4.121859 4.800240 4.169340 5.116343 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347815 4.128542 3.849188 37 H 4.527170 4.637219 4.296700 5.489203 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620391 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929916 3.401703 1.084157 42 H 3.716396 4.803312 7.103967 4.406802 5.371745 43 H 7.581782 8.340968 2.220628 8.923814 9.593779 44 H 5.799103 4.891737 7.954050 6.368650 5.532805 45 H 9.238817 9.539193 2.745819 10.610362 10.881971 46 H 7.395866 6.665364 2.671191 8.646748 8.018293 47 H 11.250413 11.179506 4.655670 12.619094 12.558322 48 H 9.814864 8.872281 4.630204 11.040451 10.194946 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078416 8.855043 0.000000 24 C 7.826001 2.538496 9.812599 0.000000 25 C 2.091106 7.662519 5.632858 7.949302 0.000000 26 C 8.828443 3.025232 11.105842 1.403814 9.022550 27 C 8.041551 3.778205 9.785976 1.403238 7.817340 28 C 9.876135 4.409237 12.213818 2.425990 9.857293 29 C 9.176617 4.960038 11.021583 2.426899 8.762289 30 C 10.039309 5.218966 12.181356 2.803782 9.743120 31 C 11.268910 6.623843 13.453283 4.232318 10.823886 32 H 4.950250 4.211136 4.844958 5.688421 6.038125 33 H 3.197898 3.824633 6.131946 4.666664 3.871360 34 H 2.646680 4.615638 5.107840 6.067940 4.137771 35 H 6.411161 4.871912 5.726663 4.901804 6.528286 36 H 6.153646 5.781688 4.315394 6.398608 6.582581 37 H 7.009777 4.634389 5.932517 5.354975 7.593357 38 H 3.677001 5.670897 5.123914 5.636885 3.138650 39 H 4.687384 7.285909 3.372849 7.435449 4.275813 40 H 5.059321 8.515701 2.162760 9.990761 6.337131 41 H 5.779085 9.440018 2.145572 9.850986 5.538662 42 H 1.081144 6.945259 5.176475 8.215607 3.150730 43 H 7.614847 1.080596 9.826472 2.948716 8.471011 44 H 3.136871 8.480024 6.223241 8.510748 1.081498 45 H 8.942410 2.727346 11.341566 2.165877 9.362348 46 H 7.479841 4.044896 8.891444 2.147419 7.155919 47 H 10.703500 5.067724 13.198260 3.408812 10.743222 48 H 9.534961 5.902241 11.182543 3.410022 8.901768 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707912 5.028283 6.822356 6.262784 7.067316 34 H 7.066015 6.564274 8.294468 7.870164 8.655765 35 H 6.256883 4.668163 7.194349 5.858275 7.028498 36 H 7.707897 6.349611 8.765008 7.592266 8.719509 37 H 6.543152 5.512471 7.634139 6.767574 7.736775 38 H 6.934141 5.335443 7.797970 6.410947 7.574393 39 H 8.812266 7.056614 9.703353 8.133855 9.406221 40 H 11.149393 10.263992 12.389974 11.596248 12.600453 41 H 11.223374 9.518518 12.161474 10.600348 11.882885 42 H 9.150949 8.588370 10.278332 9.779094 10.570088 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581291 8.231344 10.303975 9.056050 10.066688 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387473 3.251305 0.000000 34 H 10.019268 2.606012 1.778809 0.000000 35 H 8.269346 3.059450 4.267539 4.749929 0.000000 36 H 9.998158 2.496627 4.717014 4.526612 1.776005 37 H 9.044184 2.473664 4.855103 4.877538 1.774104 38 H 8.744725 4.034321 2.601602 3.461029 3.493568 39 H 10.556952 4.320249 4.530260 4.581015 3.546730 40 H 13.959449 4.494254 6.149639 4.650774 6.436857 41 H 13.029523 5.807204 6.601973 6.115736 5.556075 42 H 11.845450 4.914978 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666868 5.398422 5.927470 44 H 11.051050 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863168 7.048887 6.739098 46 H 4.596370 5.574225 4.594955 6.094874 3.779731 47 H 2.676302 8.956376 7.684093 9.112681 8.223824 48 H 2.676193 8.049180 6.786219 8.418445 6.057733 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929338 6.131452 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420080 7.187053 4.508346 5.357644 4.703175 43 H 6.815519 5.592634 6.667338 8.347185 9.355420 44 H 7.266686 8.339094 3.662639 4.659945 7.155296 45 H 8.033934 6.786121 7.429902 9.305719 11.177206 46 H 5.498515 4.863247 4.476289 6.057089 9.519901 47 H 9.759718 8.564823 8.809396 10.753048 13.285384 48 H 7.824561 7.156788 6.530015 8.121780 11.946763 41 42 43 44 45 41 H 0.000000 42 H 6.242905 0.000000 43 H 10.485546 7.610403 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653432 9.142878 2.248910 10.002704 0.000000 46 H 8.511171 8.086779 4.799164 7.546874 4.298550 47 H 13.206600 11.058713 4.699855 11.195310 2.451375 48 H 10.553487 10.223751 6.348142 9.081233 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800311616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1449 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003183 -0.000002109 2 9 0.000000313 -0.000002293 -0.000000742 3 9 -0.000000139 0.000001483 -0.000000230 4 8 -0.000000184 0.000001451 0.000000585 5 7 -0.000000189 -0.000000900 0.000003092 6 7 0.000000135 -0.000000147 -0.000001393 7 7 -0.000000122 0.000000354 0.000003546 8 7 -0.000000017 -0.000001246 0.000005481 9 7 -0.000000302 0.000002459 0.000000030 10 6 0.000000013 0.000000070 0.000000057 11 6 0.000000069 -0.000000374 -0.000001707 12 6 0.000000143 -0.000001418 0.000001311 13 6 -0.000000032 0.000000433 0.000000021 14 6 -0.000000035 0.000001095 -0.000002857 15 6 0.000000138 -0.000001111 -0.000001592 16 6 0.000000008 -0.000000770 -0.000000475 17 6 -0.000000259 0.000001987 0.000000280 18 6 0.000000199 -0.000001215 -0.000001430 19 6 0.000000085 -0.000000410 -0.000000542 20 6 -0.000000312 0.000002356 0.000000268 21 6 0.000000056 -0.000001808 0.000003885 22 6 0.000000369 -0.000002873 -0.000001848 23 6 -0.000000113 0.000001127 -0.000000145 24 6 0.000000112 -0.000000468 -0.000001185 25 6 -0.000000124 0.000000254 0.000005004 26 6 0.000000168 -0.000001431 -0.000001252 27 6 -0.000000098 0.000001216 -0.000000718 28 6 0.000000110 -0.000000676 -0.000000914 29 6 -0.000000273 0.000001974 -0.000000423 30 6 -0.000000134 0.000001029 -0.000000572 31 6 -0.000000131 0.000001748 -0.000000263 32 1 0.000000226 -0.000001341 -0.000002132 33 1 0.000000151 -0.000001498 0.000001430 34 1 0.000000255 -0.000002497 0.000000885 35 1 -0.000000153 0.000002076 -0.000002447 36 1 -0.000000089 0.000001594 -0.000002919 37 1 0.000000048 0.000000730 -0.000004101 38 1 -0.000000252 0.000001565 0.000001811 39 1 -0.000000353 0.000002951 0.000000634 40 1 0.000000203 -0.000001402 -0.000000859 41 1 -0.000000432 0.000003599 0.000000513 42 1 0.000000289 -0.000002975 0.000003340 43 1 0.000000509 -0.000003840 -0.000002013 44 1 -0.000000347 0.000001213 0.000006058 45 1 0.000000375 -0.000002697 -0.000001577 46 1 -0.000000194 0.000001925 -0.000000642 47 1 0.000000215 -0.000001381 -0.000001036 48 1 -0.000000370 0.000003267 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000066 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 Trust test= 0.00D+00 RLast= 4.85D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.27228108D-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: 0.16877 0.83123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001001 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 -0.00000 0.00000 1.56325 A2 1.86949 -0.00000 0.00000 -0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 -0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 -0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 -0.00000 -0.00000 1.85444 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 -0.00000 0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 -0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 -0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 -0.00000 -0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 0.00000 1.91962 A33 1.89929 0.00000 -0.00000 0.00000 -0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 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D116 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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 0.000010 0.000004 NO Predicted change in Energy=-1.136784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712749 2.562053 2 9 0 -3.569342 -1.145697 1.730548 3 9 0 -7.009926 -1.112709 -1.440149 4 8 0 -0.873816 0.292669 -1.257344 5 7 0 -2.132538 2.040587 0.733006 6 7 0 1.550748 -1.017051 0.228925 7 7 0 -1.825351 2.744002 -0.379329 8 7 0 -3.487056 3.761032 0.754698 9 7 0 8.663308 0.924602 -1.671475 10 6 0 -1.561679 -0.208914 -0.138301 11 6 0 -0.886408 -1.561316 0.255637 12 6 0 -1.439507 0.801497 1.027100 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805053 -2.512154 -0.941745 15 6 0 0.478814 -1.382266 0.865500 16 6 0 -3.969024 -0.908898 0.460821 17 6 0 -3.519366 -0.240514 -1.770139 18 6 0 2.652603 -0.967588 1.054378 19 6 0 -5.304030 -1.136665 0.169151 20 6 0 -4.850825 -0.454929 -2.114211 21 6 0 -3.124100 2.658685 1.393056 22 6 0 2.404559 -1.314527 2.360300 23 6 0 -5.722127 -0.899989 -1.132105 24 6 0 3.949579 -0.565403 0.490624 25 6 0 -2.667953 3.763302 -0.322891 26 6 0 5.112980 -0.515839 1.274674 27 6 0 4.036565 -0.219713 -0.866583 28 6 0 6.325372 -0.133912 0.724833 29 6 0 5.243996 0.163813 -1.428378 30 6 0 6.398402 0.209084 -0.633934 31 6 0 7.646685 0.603433 -1.205769 32 1 0 -1.526332 -2.011774 1.020298 33 1 0 -0.381729 1.026949 1.184751 34 1 0 -1.860907 0.400217 1.948558 35 1 0 -0.152381 -2.098526 -1.711912 36 1 0 -1.796680 -2.676639 -1.370939 37 1 0 -0.403219 -3.478156 -0.625106 38 1 0 -1.073599 1.247752 -1.313428 39 1 0 -2.815785 0.099159 -2.521707 40 1 0 -5.988856 -1.485939 0.932611 41 1 0 -5.210562 -0.283240 -3.122431 42 1 0 -3.537342 2.281106 2.318009 43 1 0 3.087668 -1.359760 3.196364 44 1 0 -2.682458 4.530199 -1.085320 45 1 0 5.078457 -0.778279 2.326745 46 1 0 3.139395 -0.256252 -1.473921 47 1 0 7.217703 -0.099724 1.340628 48 1 0 5.299183 0.429008 -2.478882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610025 4.273436 6.297647 0.000000 5 N 5.074714 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337297 8.722391 3.130953 4.813506 7 N 5.929283 4.756348 6.548235 2.772248 1.351461 8 N 7.155226 5.003503 6.401665 4.786113 2.189777 9 N 9.352503 12.864587 15.806783 9.567004 11.116529 10 C 3.860819 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671462 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916586 4.080398 6.380227 2.823361 5.029359 15 C 1.749877 4.146304 7.840274 3.023488 4.307276 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259296 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261112 9.980391 4.400902 5.661269 19 C 6.536951 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958112 3.845187 6.111474 4.205523 1.341979 22 C 1.711924 6.009375 10.154638 5.139861 5.872829 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642534 11.141732 5.201616 6.621335 25 C 7.071435 5.396980 6.623933 4.017141 2.090296 26 C 4.702049 8.717067 12.437499 6.550307 7.702353 27 C 4.977344 8.090263 11.097360 4.952481 6.762061 28 C 6.077177 9.997026 13.545307 7.479257 8.732968 29 C 6.294781 9.453494 12.320237 6.121558 7.912465 30 C 6.766916 10.333543 13.497421 7.299368 8.831753 31 C 8.191442 11.725215 14.758601 8.526322 10.072609 32 H 2.767057 2.329900 6.077164 3.305130 4.107511 33 H 3.269242 3.896044 7.443201 2.597141 2.072888 34 H 3.415784 2.314331 6.347021 3.356147 2.059651 35 H 4.385575 4.943080 6.933369 2.538684 5.199125 36 H 4.784621 3.886558 5.443216 3.111491 5.176061 37 H 3.822154 4.584082 7.064575 3.852312 5.940668 38 H 5.207325 4.606856 6.389665 0.977365 2.436767 39 H 6.469603 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453330 42 H 5.865811 3.476941 6.140080 4.881742 2.131563 43 H 2.446002 6.819840 11.113942 6.185418 6.699331 44 H 8.004518 6.397771 7.120063 4.610579 3.131596 45 H 4.432606 8.676109 12.666110 7.030090 7.904710 46 H 4.910272 7.487782 10.185449 4.056363 6.159486 47 H 6.775012 10.844650 14.532181 8.507414 9.611302 48 H 7.118725 9.942320 12.448695 6.294176 8.254931 6 7 8 9 10 6 N 0.000000 7 N 5.090534 0.000000 8 N 6.963187 2.254247 0.000000 9 N 7.613806 10.723424 12.710743 0.000000 10 C 3.236533 2.974446 4.501666 10.401242 0.000000 11 C 2.497332 4.452028 5.944730 10.054383 1.562104 12 C 3.589684 2.429041 3.609086 10.457740 1.547261 13 C 4.676619 3.424646 4.417048 11.843381 1.535092 14 C 3.025823 5.383725 7.030215 10.099191 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525700 4.317970 4.703924 12.941569 2.577641 17 C 5.505027 3.702888 4.731619 12.238659 2.548810 18 C 1.377645 5.990283 7.755325 6.865801 4.445025 19 C 6.856083 5.240383 5.256585 14.238092 3.867873 20 C 6.840059 4.732491 5.278714 13.591575 3.844895 21 C 6.059739 2.198949 1.324540 12.302088 3.606846 22 C 2.315221 6.470654 7.940427 7.774371 4.816268 23 C 7.400055 5.387968 5.502788 14.510712 4.332961 24 C 2.454967 6.712585 8.607631 5.395741 5.558471 25 C 6.399508 1.323683 1.353564 11.759012 4.127519 26 C 3.746238 7.842368 9.618868 4.833166 6.829479 27 C 2.831108 6.586583 8.664857 4.833638 5.645427 28 C 4.880870 8.714117 10.557235 3.511223 7.934494 29 C 4.216773 7.598259 9.692114 3.511351 6.936890 30 C 5.074217 8.609340 10.595608 2.591960 7.986443 31 C 6.468752 9.745999 11.737719 1.163423 9.305555 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970860 2.734714 4.159712 9.485842 2.161044 34 H 4.074945 3.303581 3.919787 11.141756 2.194438 35 H 2.799480 5.293835 7.179042 9.319727 2.834256 36 H 4.064366 5.510668 6.987082 11.066643 2.768445 37 H 3.256439 6.387340 7.988726 10.133166 3.502421 38 H 3.794124 1.917404 4.051975 9.748844 1.934172 39 H 5.280011 3.544847 4.959310 11.540096 2.710778 40 H 7.586874 6.078516 5.815613 15.075738 4.730490 41 H 7.581911 5.305512 5.861633 14.001729 4.714329 42 H 6.413328 3.228129 2.153288 12.907825 4.017077 43 H 3.359356 7.332408 8.683964 7.746091 5.836169 44 H 7.100651 2.103225 2.150503 11.919325 4.961067 45 H 4.111276 8.209254 9.820625 5.633535 7.105775 46 H 2.449959 5.903250 8.063198 5.652172 4.887353 47 H 5.847371 9.634410 11.394763 3.494536 8.903747 48 H 4.845004 7.779865 9.937626 3.494976 7.277135 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814228 4.491225 17 C 3.575018 3.638151 1.397087 3.635117 4.922970 18 C 3.676289 4.458226 5.915308 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439539 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585560 7.055350 5.333672 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688181 8.337503 6.627285 4.732190 27 C 5.224456 5.883560 7.089623 5.357444 4.124226 28 C 7.366640 7.826858 9.445986 7.699122 5.980001 29 C 6.587399 7.148792 8.359945 6.632391 5.509918 30 C 7.549444 8.033854 9.461535 7.706468 6.310485 31 C 8.923873 9.358623 10.762264 9.011574 7.720851 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134414 35 H 2.167635 4.191541 3.542467 1.090975 2.748543 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751627 39 H 3.767402 3.870588 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606972 6.468848 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626685 43 H 4.947907 5.465534 7.199476 5.797003 3.498508 44 H 6.490802 4.462114 5.036970 7.289719 6.982591 45 H 6.362566 6.831444 8.593227 6.950183 4.863821 46 H 4.571833 5.323560 6.260956 4.575039 3.717458 47 H 8.306026 8.709638 10.421899 8.682952 6.876285 48 H 7.049859 7.605301 8.620270 6.948016 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648436 6.826400 0.000000 19 C 1.385349 2.783695 8.007511 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308990 6.828972 4.544746 4.997708 22 C 6.662966 7.301159 1.373800 8.015929 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926106 7.810361 1.470278 9.276798 9.178479 25 C 4.912886 4.341656 7.251656 5.585757 5.076143 26 C 9.126864 9.157734 2.511187 10.493889 10.524527 27 C 8.144104 7.609793 2.482893 9.442472 8.977617 28 C 10.326901 10.156530 3.780587 11.685773 11.535623 29 C 9.465702 8.779339 3.762906 10.747288 10.136992 30 C 10.484841 9.992758 4.273870 11.806901 11.365616 31 C 11.831710 11.212112 5.702387 13.139230 12.575100 32 H 2.737900 3.859544 4.307549 3.970047 4.827128 33 H 4.140080 4.492506 3.633504 5.471903 5.749081 34 H 2.893320 4.121860 4.800232 4.169339 5.116343 35 H 4.550027 3.846061 4.098698 5.568040 4.993859 36 H 3.346541 3.010268 5.347816 4.128548 3.849189 37 H 4.527173 4.637219 4.296704 5.489206 5.580192 38 H 4.022759 2.899190 4.939516 5.077404 4.219931 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657848 1.083444 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716399 4.803316 7.103957 4.406806 5.371750 43 H 7.581779 8.340969 2.220628 8.923811 9.593779 44 H 5.799102 4.891738 7.954046 6.368648 5.532805 45 H 9.238812 9.539193 2.745819 10.610358 10.881970 46 H 7.395864 6.665365 2.671191 8.646748 8.018295 47 H 11.250408 11.179505 4.655670 12.619089 12.558322 48 H 9.814861 8.872282 4.630204 11.040450 10.194949 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825986 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632858 7.949290 0.000000 26 C 8.828426 3.025232 11.105841 1.403814 9.022538 27 C 8.041534 3.778205 9.785977 1.403238 7.817325 28 C 9.876114 4.409237 12.213816 2.425990 9.857276 29 C 9.176595 4.960038 11.021583 2.426899 8.762269 30 C 10.039286 5.218966 12.181356 2.803782 9.743100 31 C 11.268884 6.623843 13.453283 4.232318 10.823862 32 H 4.950252 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666650 3.871361 34 H 2.646680 4.615635 5.107840 6.067928 4.137771 35 H 6.411162 4.871911 5.726669 4.901807 6.528285 36 H 6.153649 5.781687 4.315398 6.398611 6.582581 37 H 7.009778 4.634388 5.932519 5.354982 7.593357 38 H 3.677002 5.670902 5.123913 5.636883 3.138650 39 H 4.687388 7.285911 3.372849 7.435451 4.275815 40 H 5.059323 8.515697 2.162760 9.990757 6.337130 41 H 5.779089 9.440020 2.145572 9.850988 5.538663 42 H 1.081144 6.945254 5.176479 8.215591 3.150730 43 H 7.614846 1.080596 9.826471 2.948716 8.471015 44 H 3.136871 8.480027 6.223240 8.510739 1.081498 45 H 8.942395 2.727346 11.341563 2.165877 9.362339 46 H 7.479825 4.044896 8.891446 2.147419 7.155905 47 H 10.703479 5.067724 13.198258 3.408812 10.743205 48 H 9.534939 5.902241 11.182544 3.410022 8.901745 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707899 5.028266 6.822340 6.262765 7.067297 34 H 7.066002 6.564260 8.294454 7.870148 8.655749 35 H 6.256886 4.668168 7.194353 5.858281 7.028503 36 H 7.707900 6.349615 8.765012 7.592271 8.719515 37 H 6.543159 5.512481 7.634149 6.767585 7.736786 38 H 6.934139 5.335438 7.797965 6.410939 7.574386 39 H 8.812268 7.056616 9.703355 8.133856 9.406222 40 H 11.149389 10.263990 12.389969 11.596245 12.600449 41 H 11.223376 9.518521 12.161476 10.600351 11.882888 42 H 9.150931 8.588352 10.278309 9.779072 10.570064 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581280 8.231329 10.303960 9.056031 10.066668 45 H 1.084859 3.405125 2.129818 3.875034 3.388623 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387454 3.251307 0.000000 34 H 10.019251 2.606014 1.778809 0.000000 35 H 8.269353 3.059450 4.267535 4.749929 0.000000 36 H 9.998164 2.496627 4.717013 4.526614 1.776005 37 H 9.044196 2.473664 4.855102 4.877538 1.774104 38 H 8.744717 4.034321 2.601603 3.461029 3.493566 39 H 10.556953 4.320246 4.530261 4.581015 3.546732 40 H 13.959445 4.494253 6.149639 4.650773 6.436863 41 H 13.029527 5.807201 6.601973 6.115736 5.556079 42 H 11.845423 4.914981 3.579815 2.546502 6.846854 43 H 6.634572 5.142896 4.666871 5.398420 5.927468 44 H 11.051027 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863158 7.048876 6.739100 46 H 4.596371 5.574225 4.594938 6.094862 3.779736 47 H 2.676302 8.956377 7.684078 9.112666 8.223828 48 H 2.676193 8.049181 6.786199 8.418429 6.057740 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929346 6.131456 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420084 7.187055 4.508346 5.357648 4.703178 43 H 6.815518 5.592631 6.667345 8.347188 9.355415 44 H 7.266684 8.339093 3.662639 4.659947 7.155294 45 H 8.033937 6.786127 7.429902 9.305721 11.177200 46 H 5.498520 4.863257 4.476282 6.057091 9.519900 47 H 9.759722 8.564832 8.809392 10.753049 13.285378 48 H 7.824567 7.156800 6.530005 8.121782 11.946762 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485547 7.610399 0.000000 44 H 5.806060 4.167960 9.290791 0.000000 45 H 11.653433 9.142861 2.248910 10.002696 0.000000 46 H 8.511175 8.086763 4.799164 7.546860 4.298550 47 H 13.206602 11.058690 4.699855 11.195294 2.451375 48 H 10.553491 10.223728 6.348142 9.081210 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1802758377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1701. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3143 607. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000505 -0.000003120 -0.000002076 2 9 0.000000306 -0.000002314 -0.000000743 3 9 -0.000000094 0.000001462 -0.000000247 4 8 -0.000000164 0.000001461 0.000000585 5 7 -0.000000284 -0.000000928 0.000003198 6 7 0.000000228 -0.000000211 -0.000001483 7 7 -0.000000013 0.000000551 0.000003449 8 7 -0.000000057 -0.000001416 0.000005508 9 7 -0.000000190 0.000002402 -0.000000033 10 6 0.000000050 0.000000106 -0.000000013 11 6 0.000000086 -0.000000442 -0.000001738 12 6 0.000000176 -0.000001473 0.000001311 13 6 0.000000009 0.000000441 0.000000125 14 6 -0.000000039 0.000001099 -0.000002858 15 6 0.000000056 -0.000001085 -0.000001519 16 6 -0.000000077 -0.000000793 -0.000000435 17 6 -0.000000339 0.000002034 0.000000171 18 6 0.000000214 -0.000001238 -0.000001371 19 6 0.000000100 -0.000000435 -0.000000601 20 6 -0.000000337 0.000002358 0.000000297 21 6 -0.000000049 -0.000001747 0.000003892 22 6 0.000000303 -0.000002826 -0.000001850 23 6 -0.000000094 0.000001121 -0.000000115 24 6 0.000000090 -0.000000442 -0.000001226 25 6 -0.000000077 0.000000269 0.000004995 26 6 0.000000195 -0.000001384 -0.000001220 27 6 -0.000000035 0.000001231 -0.000000738 28 6 0.000000155 -0.000000621 -0.000001070 29 6 -0.000000118 0.000001947 -0.000000354 30 6 -0.000000038 0.000001054 -0.000000672 31 6 -0.000000531 0.000001673 -0.000000065 32 1 0.000000217 -0.000001343 -0.000002125 33 1 0.000000178 -0.000001485 0.000001435 34 1 0.000000241 -0.000002515 0.000000902 35 1 -0.000000151 0.000002087 -0.000002454 36 1 -0.000000093 0.000001590 -0.000002919 37 1 0.000000054 0.000000733 -0.000004101 38 1 -0.000000264 0.000001567 0.000001836 39 1 -0.000000340 0.000002981 0.000000640 40 1 0.000000216 -0.000001419 -0.000000869 41 1 -0.000000419 0.000003607 0.000000521 42 1 0.000000304 -0.000002992 0.000003288 43 1 0.000000495 -0.000003826 -0.000002022 44 1 -0.000000343 0.000001204 0.000006077 45 1 0.000000367 -0.000002680 -0.000001566 46 1 -0.000000198 0.000001920 -0.000000649 47 1 0.000000186 -0.000001386 -0.000001028 48 1 -0.000000386 0.000003223 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000055 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= -1.46D-11 DEPred=-1.14D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.31601888D-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: 0.81477 0.18523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55500 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 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 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.948487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712724 2.562059 2 9 0 -3.569344 -1.145702 1.730544 3 9 0 -7.009920 -1.112721 -1.440161 4 8 0 -0.873816 0.292681 -1.257338 5 7 0 -2.132551 2.040588 0.733013 6 7 0 1.550752 -1.017046 0.228925 7 7 0 -1.825364 2.744009 -0.379318 8 7 0 -3.487081 3.761024 0.754706 9 7 0 8.663319 0.924567 -1.671486 10 6 0 -1.561680 -0.208908 -0.138298 11 6 0 -0.886405 -1.561308 0.255639 12 6 0 -1.439515 0.801502 1.027106 13 6 0 -3.038333 -0.457157 -0.476492 14 6 0 -0.805047 -2.512145 -0.941744 15 6 0 0.478816 -1.382254 0.865503 16 6 0 -3.969024 -0.908902 0.460817 17 6 0 -3.519363 -0.240511 -1.770140 18 6 0 2.652606 -0.967578 1.054379 19 6 0 -5.304028 -1.136673 0.169143 20 6 0 -4.850820 -0.454930 -2.114216 21 6 0 -3.124120 2.658678 1.393061 22 6 0 2.404560 -1.314505 2.360304 23 6 0 -5.722122 -0.899996 -1.132113 24 6 0 3.949584 -0.565401 0.490623 25 6 0 -2.667972 3.763304 -0.322881 26 6 0 5.112986 -0.515844 1.274671 27 6 0 4.036570 -0.219715 -0.866585 28 6 0 6.325379 -0.133926 0.724828 29 6 0 5.244003 0.163801 -1.428383 30 6 0 6.398410 0.209067 -0.633940 31 6 0 7.646694 0.603406 -1.205778 32 1 0 -1.526327 -2.011768 1.020299 33 1 0 -0.381738 1.026959 1.184759 34 1 0 -1.860915 0.400217 1.948562 35 1 0 -0.152377 -2.098514 -1.711911 36 1 0 -1.796673 -2.676633 -1.370938 37 1 0 -0.403208 -3.478145 -0.625105 38 1 0 -1.073602 1.247763 -1.313420 39 1 0 -2.815782 0.099166 -2.521707 40 1 0 -5.988854 -1.485952 0.932600 41 1 0 -5.210555 -0.283241 -3.122437 42 1 0 -3.537364 2.281093 2.318011 43 1 0 3.087668 -1.359732 3.196370 44 1 0 -2.682479 4.530203 -1.085306 45 1 0 5.078463 -0.778281 2.326743 46 1 0 3.139399 -0.256250 -1.473922 47 1 0 7.217712 -0.099742 1.340621 48 1 0 5.299190 0.428993 -2.478888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610019 4.273436 6.297647 0.000000 5 N 5.074704 3.634816 6.201192 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130956 4.813518 7 N 5.929273 4.756347 6.548235 2.772251 1.351461 8 N 7.155215 5.003497 6.401658 4.786113 2.189776 9 N 9.352502 12.864597 15.806785 9.567012 11.116561 10 C 3.860814 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970286 6.386006 2.407820 1.449871 13 C 5.017454 2.372146 4.139073 2.420148 2.919260 14 C 3.916591 4.080395 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840274 3.023487 4.307278 16 C 5.229545 1.352045 3.591979 3.738472 3.485142 17 C 6.259293 3.616167 3.612980 2.747032 3.659569 18 C 2.537943 6.261117 9.980392 4.400902 5.661279 19 C 6.536951 2.333921 2.345314 4.868746 4.524512 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958101 3.845182 6.111468 4.205523 1.341979 22 C 1.711924 6.009378 10.154639 5.139857 5.872828 23 C 7.497997 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642540 11.141733 5.201620 6.621352 25 C 7.071424 5.396977 6.623930 4.017142 2.090296 26 C 4.702049 8.717075 12.437501 6.550311 7.702373 27 C 4.977345 8.090269 11.097360 4.952487 6.762081 28 C 6.077177 9.997035 13.545310 7.479263 8.732993 29 C 6.294781 9.453502 12.320238 6.121566 7.912491 30 C 6.766916 10.333552 13.497423 7.299375 8.831779 31 C 8.191442 11.725224 14.758603 8.526330 10.072638 32 H 2.767059 2.329900 6.077165 3.305130 4.107509 33 H 3.269231 3.896045 7.443201 2.597141 2.072888 34 H 3.415775 2.314331 6.347022 3.356147 2.059651 35 H 4.385580 4.943078 6.933364 2.538685 5.199126 36 H 4.784625 3.886554 5.443212 3.111495 5.176061 37 H 3.822163 4.584080 7.064572 3.852313 5.940668 38 H 5.207317 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229474 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865801 3.476933 6.140072 4.881740 2.131562 43 H 2.446002 6.819843 11.113943 6.185413 6.699328 44 H 8.004507 6.397768 7.120061 4.610581 3.131596 45 H 4.432606 8.676117 12.666113 7.030093 7.904727 46 H 4.910273 7.487788 10.185449 4.056369 6.159504 47 H 6.775012 10.844659 14.532184 8.507420 9.611327 48 H 7.118725 9.942327 12.448695 6.294185 8.254957 6 7 8 9 10 6 N 0.000000 7 N 5.090545 0.000000 8 N 6.963200 2.254248 0.000000 9 N 7.613805 10.723457 12.710787 0.000000 10 C 3.236537 2.974447 4.501664 10.401251 0.000000 11 C 2.497332 4.452030 5.944729 10.054382 1.562104 12 C 3.589694 2.429041 3.609085 10.457762 1.547261 13 C 4.676622 3.424647 4.417044 11.843388 1.535092 14 C 3.025818 5.383728 7.030213 10.099181 2.554001 15 C 1.299098 4.887215 6.495685 8.873771 2.558903 16 C 5.525703 4.317970 4.703918 12.941576 2.577641 17 C 5.505028 3.702889 4.731614 12.238663 2.548810 18 C 1.377645 5.990291 7.755336 6.865801 4.445028 19 C 6.856085 5.240383 5.256579 14.238097 3.867873 20 C 6.840059 4.732491 5.278709 13.591577 3.844895 21 C 6.059751 2.198949 1.324539 12.302126 3.606844 22 C 2.315221 6.470651 7.940427 7.774370 4.816266 23 C 7.400056 5.387969 5.502782 14.510716 4.332961 24 C 2.454967 6.712601 8.607652 5.395741 5.558476 25 C 6.399521 1.323683 1.353564 11.759053 4.127519 26 C 3.746238 7.842386 9.618894 4.833165 6.829485 27 C 2.831108 6.586605 8.664883 4.833637 5.645434 28 C 4.880870 8.714141 10.557267 3.511223 7.934501 29 C 4.216773 7.598286 9.692147 3.511351 6.936897 30 C 5.074217 8.609368 10.595643 2.591959 7.986451 31 C 6.468752 9.746030 11.737759 1.163423 9.305564 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970874 2.734713 4.159713 9.485867 2.161044 34 H 4.074954 3.303581 3.919787 11.141776 2.194438 35 H 2.799476 5.293838 7.179041 9.319717 2.834256 36 H 4.064363 5.510671 6.987079 11.066634 2.768446 37 H 3.256431 6.387342 7.988724 10.133149 3.502421 38 H 3.794129 1.917406 4.051975 9.748861 1.934172 39 H 5.280011 3.544849 4.959307 11.540100 2.710778 40 H 7.586876 6.078516 5.815606 15.075743 4.730490 41 H 7.581911 5.305513 5.861628 14.001730 4.714329 42 H 6.413339 3.228129 2.153287 12.907862 4.017074 43 H 3.359356 7.332402 8.683961 7.746091 5.836167 44 H 7.100664 2.103225 2.150503 11.919369 4.961067 45 H 4.111276 8.209270 9.820648 5.633535 7.105780 46 H 2.449959 5.903269 8.063220 5.652172 4.887359 47 H 5.847371 9.634434 11.394797 3.494535 8.903754 48 H 4.845004 7.779894 9.937661 3.494976 7.277143 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910130 2.533954 3.634696 6.129178 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074185 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585573 7.055353 5.333666 3.585249 25 C 5.644480 3.479058 4.239464 6.575313 6.147463 26 C 6.174473 6.688196 8.337507 6.627279 4.732190 27 C 5.224456 5.883575 7.089627 5.357438 4.124226 28 C 7.366640 7.826875 9.445992 7.699115 5.980001 29 C 6.587399 7.148811 8.359951 6.632383 5.509918 30 C 7.549444 8.033873 9.461541 7.706460 6.310485 31 C 8.923873 9.358644 10.762271 9.011565 7.720850 32 H 1.094130 2.814617 2.635025 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150477 2.578136 34 H 2.768255 1.089811 2.828832 4.236812 3.134416 35 H 2.167635 4.191543 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410622 2.732649 3.787766 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397401 7.034234 42 H 5.103431 2.873429 3.944147 6.408329 5.626686 43 H 4.947907 5.465531 7.199475 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982593 45 H 6.362566 6.831457 8.593231 6.950178 4.863821 46 H 4.571833 5.323574 6.260959 4.575034 3.717458 47 H 8.306026 8.709656 10.421905 8.682945 6.876285 48 H 7.049859 7.605320 8.620275 6.948008 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826401 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161141 2.425675 0.000000 21 C 3.782930 4.308986 6.828983 4.544740 4.997703 22 C 6.662968 7.301158 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810363 1.470278 9.276801 9.178480 25 C 4.912883 4.341654 7.251665 5.585754 5.076141 26 C 9.126870 9.157737 2.511187 10.493894 10.524529 27 C 8.144109 7.609795 2.482893 9.442475 8.977618 28 C 10.326908 10.156534 3.780587 11.685778 11.535625 29 C 9.465708 8.779342 3.762906 10.747292 10.136994 30 C 10.484847 9.992762 4.273869 11.806906 11.365619 31 C 11.831717 11.212116 5.702387 13.139235 12.575103 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633514 5.471903 5.749081 34 H 2.893320 4.121860 4.800239 4.169340 5.116344 35 H 4.550024 3.846058 4.098696 5.568035 4.993855 36 H 3.346537 3.010268 5.347814 4.128543 3.849187 37 H 4.527171 4.637219 4.296699 5.489204 5.580191 38 H 4.022759 2.899190 4.939518 5.077404 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716391 4.803311 7.103968 4.406797 5.371743 43 H 7.581781 8.340967 2.220627 8.923812 9.593778 44 H 5.799100 4.891737 7.954055 6.368646 5.532804 45 H 9.238818 9.539196 2.745819 10.610363 10.881973 46 H 7.395867 6.665367 2.671191 8.646750 8.018295 47 H 11.250415 11.179509 4.655670 12.619095 12.558325 48 H 9.814867 8.872285 4.630204 11.040453 10.194950 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078413 8.855042 0.000000 24 C 7.826006 2.538496 9.812600 0.000000 25 C 2.091106 7.662520 5.632855 7.949310 0.000000 26 C 8.828450 3.025233 11.105844 1.403814 9.022560 27 C 8.041557 3.778205 9.785978 1.403238 7.817349 28 C 9.876144 4.409237 12.213820 2.425990 9.857305 29 C 9.176625 4.960038 11.021585 2.426899 8.762300 30 C 10.039318 5.218966 12.181359 2.803782 9.743133 31 C 11.268920 6.623843 13.453286 4.232318 10.823900 32 H 4.950248 4.211136 4.844957 5.688421 6.038124 33 H 3.197899 3.824633 6.131946 4.666667 3.871360 34 H 2.646680 4.615634 5.107841 6.067940 4.137770 35 H 6.411161 4.871913 5.726664 4.901803 6.528287 36 H 6.153645 5.781688 4.315395 6.398607 6.582581 37 H 7.009775 4.634390 5.932517 5.354972 7.593358 38 H 3.677002 5.670897 5.123913 5.636890 3.138651 39 H 4.687385 7.285909 3.372849 7.435452 4.275814 40 H 5.059316 8.515699 2.162760 9.990761 6.337127 41 H 5.779085 9.440018 2.145572 9.850988 5.538661 42 H 1.081144 6.945256 5.176471 8.215611 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471010 44 H 3.136871 8.480025 6.223238 8.510758 1.081498 45 H 8.942417 2.727346 11.341567 2.165877 9.362358 46 H 7.479845 4.044896 8.891446 2.147419 7.155926 47 H 10.703510 5.067725 13.198262 3.408812 10.743236 48 H 9.534969 5.902241 11.182546 3.410022 8.901779 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452910 2.452699 1.428536 32 H 6.810505 6.141467 8.078545 7.521071 8.394646 33 H 5.707917 5.028286 6.822361 6.262788 7.067320 34 H 7.066016 6.564274 8.294470 7.870165 8.655767 35 H 6.256881 4.668162 7.194347 5.858273 7.028496 36 H 7.707895 6.349610 8.765006 7.592264 8.719508 37 H 6.543148 5.512469 7.634135 6.767571 7.736771 38 H 6.934147 5.335449 7.797976 6.410953 7.574400 39 H 8.812269 7.056617 9.703357 8.133859 9.406225 40 H 11.149394 10.263993 12.389975 11.596249 12.600454 41 H 11.223376 9.518521 12.161477 10.600351 11.882889 42 H 9.150955 8.588374 10.278339 9.779100 10.570095 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581303 8.231355 10.303990 9.056064 10.066703 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148150 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.387478 3.251306 0.000000 34 H 10.019270 2.606011 1.778809 0.000000 35 H 8.269344 3.059450 4.267539 4.749929 0.000000 36 H 9.998156 2.496627 4.717014 4.526612 1.776006 37 H 9.044179 2.473664 4.855104 4.877537 1.774104 38 H 8.744732 4.034321 2.601601 3.461029 3.493568 39 H 10.556957 4.320248 4.530260 4.581016 3.546730 40 H 13.959451 4.494254 6.149639 4.650774 6.436858 41 H 13.029528 5.807203 6.601973 6.115737 5.556075 42 H 11.845458 4.914975 3.579817 2.546501 6.846851 43 H 6.634571 5.142897 4.666867 5.398418 5.927471 44 H 11.051067 6.969049 4.766480 5.190001 7.122777 45 H 4.580783 6.844818 5.863174 7.048889 6.739096 46 H 4.596370 5.574225 4.594956 6.094874 3.779730 47 H 2.676302 8.956376 7.684099 9.112684 8.223822 48 H 2.676192 8.049180 6.786222 8.418446 6.057732 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929340 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420078 7.187050 4.508346 5.357644 4.703169 43 H 6.815520 5.592635 6.667338 8.347185 9.355418 44 H 7.266687 8.339095 3.662641 4.659947 7.155291 45 H 8.033932 6.786118 7.429908 9.305723 11.177206 46 H 5.498515 4.863247 4.476293 6.057092 9.519902 47 H 9.759716 8.564818 8.809403 10.753052 13.285385 48 H 7.824560 7.156786 6.530021 8.121785 11.946765 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485545 7.610399 0.000000 44 H 5.806059 4.167960 9.290785 0.000000 45 H 11.653434 9.142883 2.248911 10.002715 0.000000 46 H 8.511174 8.086782 4.799164 7.546883 4.298550 47 H 13.206604 11.058721 4.699855 11.195325 2.451375 48 H 10.553491 10.223756 6.348142 9.081247 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799645286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000391 -0.000003157 -0.000002151 2 9 0.000000286 -0.000002302 -0.000000795 3 9 -0.000000223 0.000001452 -0.000000258 4 8 -0.000000210 0.000001514 0.000000640 5 7 0.000000272 -0.000001175 0.000002828 6 7 -0.000000072 -0.000000273 -0.000001253 7 7 -0.000000306 0.000000261 0.000004009 8 7 -0.000000085 -0.000000835 0.000005107 9 7 -0.000000351 0.000002357 0.000000050 10 6 -0.000000076 0.000000047 0.000000179 11 6 0.000000104 -0.000000315 -0.000001648 12 6 0.000000093 -0.000001270 0.000001313 13 6 -0.000000106 0.000000422 -0.000000126 14 6 -0.000000017 0.000001107 -0.000002862 15 6 0.000000264 -0.000001075 -0.000001757 16 6 0.000000254 -0.000000725 -0.000000474 17 6 -0.000000168 0.000001994 0.000000456 18 6 0.000000183 -0.000001198 -0.000001511 19 6 0.000000046 -0.000000472 -0.000000463 20 6 -0.000000235 0.000002396 0.000000216 21 6 0.000000235 -0.000001910 0.000003649 22 6 0.000000447 -0.000002838 -0.000001835 23 6 -0.000000164 0.000001138 -0.000000221 24 6 0.000000104 -0.000000485 -0.000001084 25 6 -0.000000279 0.000000242 0.000005196 26 6 0.000000212 -0.000001372 -0.000001280 27 6 -0.000000185 0.000001192 -0.000000740 28 6 0.000000062 -0.000000683 -0.000000859 29 6 -0.000000281 0.000001940 -0.000000484 30 6 -0.000000134 0.000000996 -0.000000452 31 6 0.000000063 0.000001875 -0.000000363 32 1 0.000000242 -0.000001339 -0.000002151 33 1 0.000000075 -0.000001504 0.000001431 34 1 0.000000281 -0.000002482 0.000000846 35 1 -0.000000169 0.000002066 -0.000002438 36 1 -0.000000078 0.000001590 -0.000002923 37 1 0.000000055 0.000000722 -0.000004120 38 1 -0.000000217 0.000001534 0.000001763 39 1 -0.000000384 0.000002950 0.000000655 40 1 0.000000173 -0.000001426 -0.000000840 41 1 -0.000000452 0.000003601 0.000000504 42 1 0.000000177 -0.000003062 0.000003559 43 1 0.000000536 -0.000003833 -0.000001978 44 1 -0.000000357 0.000001209 0.000006083 45 1 0.000000366 -0.000002676 -0.000001563 46 1 -0.000000208 0.000001911 -0.000000649 47 1 0.000000198 -0.000001371 -0.000001051 48 1 -0.000000362 0.000003259 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000042 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= 2.27D-12 DEPred=-5.95D-12 R=-3.82D-01 Trust test=-3.82D-01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.43278654D-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= 5.24893234D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001705 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55500 -0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 0.00000 0.00000 0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 -0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 0.00000 0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 0.00000 0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 0.00000 0.00000 0.00000 2.69954 A1 1.56325 0.00000 0.00000 0.00000 0.00000 1.56325 A2 1.86948 0.00000 0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92023 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 -0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 -0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 -0.00000 0.00000 0.00000 0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A32 1.91962 0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 -0.00000 1.89929 A34 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 -0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 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2.25481 0.00000 0.00000 0.00000 0.00000 2.25481 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 -0.00000 -0.00000 2.12931 A63 2.12535 -0.00000 0.00000 -0.00000 -0.00000 2.12535 A64 2.08625 -0.00000 0.00000 0.00000 0.00000 2.08625 A65 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 0.00000 0.00000 0.00000 0.00000 2.12296 A68 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A69 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A77 2.09344 -0.00000 0.00000 -0.00000 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-0.00000 3.13821 D30 -0.92506 0.00000 0.00000 0.00000 0.00000 -0.92506 D31 1.24620 -0.00000 0.00000 0.00000 0.00000 1.24620 D32 -2.98928 0.00000 0.00000 0.00000 0.00000 -2.98928 D33 -2.99515 0.00000 0.00000 0.00000 0.00000 -2.99515 D34 -0.82389 0.00000 0.00000 0.00000 0.00000 -0.82388 D35 1.22382 0.00000 0.00000 0.00000 0.00000 1.22382 D36 1.17114 -0.00000 0.00000 0.00000 0.00000 1.17115 D37 -2.94078 -0.00000 0.00000 0.00000 0.00000 -2.94078 D38 -0.89308 -0.00000 0.00000 0.00000 0.00000 -0.89307 D39 1.15736 -0.00000 0.00000 -0.00000 -0.00000 1.15736 D40 -0.92727 0.00000 0.00000 -0.00000 -0.00000 -0.92727 D41 -3.02731 0.00000 0.00000 -0.00000 -0.00000 -3.02731 D42 -3.07514 -0.00000 0.00000 -0.00000 -0.00000 -3.07515 D43 1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 -0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 -0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 -0.00000 -0.00000 1.12997 D48 -3.09966 -0.00000 0.00000 -0.00000 -0.00000 -3.09966 D49 0.04685 -0.00000 0.00000 -0.00000 -0.00000 0.04685 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 -0.00000 -0.00000 -2.01340 D52 -0.98960 -0.00000 0.00000 -0.00000 -0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 -0.00000 -0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02573 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92646 0.00000 0.00000 0.00000 0.00000 1.92647 D64 -1.24648 0.00000 0.00000 0.00001 0.00001 -1.24648 D65 -2.17324 0.00000 0.00000 0.00000 0.00000 -2.17324 D66 0.93700 0.00000 0.00000 0.00001 0.00001 0.93700 D67 -0.11121 0.00000 0.00000 0.00000 0.00000 -0.11121 D68 2.99903 0.00000 0.00000 0.00001 0.00001 2.99903 D69 -0.00128 -0.00000 0.00000 -0.00000 -0.00000 -0.00128 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D74 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12905 0.00000 0.00000 0.00000 0.00000 -3.12905 D77 -3.13846 -0.00000 0.00000 -0.00000 -0.00000 -3.13846 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D85 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D86 3.13830 0.00000 0.00000 -0.00000 -0.00000 3.13829 D87 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14030 D88 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D89 -3.12376 -0.00000 0.00000 -0.00003 -0.00003 -3.12379 D90 0.01812 -0.00000 0.00000 -0.00003 -0.00003 0.01809 D91 0.01644 -0.00000 0.00000 -0.00003 -0.00003 0.01641 D92 -3.12487 -0.00000 0.00000 -0.00003 -0.00003 -3.12490 D93 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 -0.00000 -0.00000 -3.14123 D102 0.00153 0.00000 0.00000 -0.00000 -0.00000 0.00153 D103 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 0.00000 0.00000 0.00076 D107 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D113 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 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=-2.777325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712742 2.562052 2 9 0 -3.569343 -1.145705 1.730544 3 9 0 -7.009924 -1.112710 -1.440157 4 8 0 -0.873816 0.292678 -1.257339 5 7 0 -2.132544 2.040586 0.733016 6 7 0 1.550749 -1.017049 0.228922 7 7 0 -1.825358 2.744005 -0.379316 8 7 0 -3.487065 3.761028 0.754714 9 7 0 8.663315 0.924580 -1.671480 10 6 0 -1.561680 -0.208911 -0.138299 11 6 0 -0.886407 -1.561313 0.255635 12 6 0 -1.439511 0.801497 1.027106 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512148 -0.941750 15 6 0 0.478815 -1.382263 0.865498 16 6 0 -3.969025 -0.908902 0.460817 17 6 0 -3.519365 -0.240508 -1.770139 18 6 0 2.652604 -0.967584 1.054376 19 6 0 -5.304030 -1.136669 0.169145 20 6 0 -4.850823 -0.454923 -2.114214 21 6 0 -3.124108 2.658680 1.393067 22 6 0 2.404559 -1.314520 2.360299 23 6 0 -5.722125 -0.899989 -1.132111 24 6 0 3.949581 -0.565402 0.490622 25 6 0 -2.667962 3.763304 -0.322876 26 6 0 5.112976 -0.515812 1.274679 27 6 0 4.036574 -0.219743 -0.866592 28 6 0 6.325369 -0.133890 0.724837 29 6 0 5.244006 0.163777 -1.428389 30 6 0 6.398407 0.209074 -0.633938 31 6 0 7.646691 0.603417 -1.205773 32 1 0 -1.526329 -2.011774 1.020294 33 1 0 -0.381733 1.026950 1.184759 34 1 0 -1.860911 0.400212 1.948562 35 1 0 -0.152380 -2.098516 -1.711917 36 1 0 -1.796677 -2.676633 -1.370945 37 1 0 -0.403214 -3.478149 -0.625115 38 1 0 -1.073601 1.247760 -1.313421 39 1 0 -2.815784 0.099170 -2.521706 40 1 0 -5.988856 -1.485948 0.932602 41 1 0 -5.210559 -0.283231 -3.122434 42 1 0 -3.537349 2.281097 2.318019 43 1 0 3.087668 -1.359753 3.196363 44 1 0 -2.682468 4.530203 -1.085301 45 1 0 5.078447 -0.778225 2.326756 46 1 0 3.139409 -0.256302 -1.473936 47 1 0 7.217696 -0.099681 1.340637 48 1 0 5.299199 0.428948 -2.478899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610021 4.273436 6.297647 0.000000 5 N 5.074707 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337300 8.722391 3.130954 4.813511 7 N 5.929277 4.756348 6.548234 2.772249 1.351461 8 N 7.155219 5.003503 6.401665 4.786113 2.189777 9 N 9.352503 12.864594 15.806786 9.567010 11.116548 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671456 2.970287 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916589 4.080396 6.380226 2.823361 5.029360 15 C 1.749877 4.146305 7.840275 3.023486 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261115 9.980391 4.400900 5.661272 19 C 6.536951 2.333921 2.345315 4.868746 4.524514 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958105 3.845188 6.111474 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139857 5.872826 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642538 11.141732 5.201617 6.621341 25 C 7.071428 5.396980 6.623931 4.017141 2.090296 26 C 4.702048 8.717067 12.437497 6.550301 7.702345 27 C 4.977345 8.090272 11.097364 4.952493 6.762089 28 C 6.077176 9.997027 13.545307 7.479254 8.732966 29 C 6.294781 9.453504 12.320242 6.121570 7.912494 30 C 6.766916 10.333549 13.497423 7.299373 8.831767 31 C 8.191442 11.725221 14.758604 8.526327 10.072625 32 H 2.767058 2.329900 6.077166 3.305130 4.107511 33 H 3.269235 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314332 6.347022 3.356147 2.059651 35 H 4.385578 4.943078 6.933367 2.538684 5.199125 36 H 4.784623 3.886556 5.443215 3.111492 5.176061 37 H 3.822159 4.584081 7.064575 3.852312 5.940668 38 H 5.207320 4.606856 6.389664 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865805 3.476941 6.140080 4.881742 2.131563 43 H 2.446002 6.819842 11.113943 6.185414 6.699328 44 H 8.004511 6.397771 7.120061 4.610580 3.131596 45 H 4.432606 8.676104 12.666105 7.030078 7.904687 46 H 4.910273 7.487796 10.185457 4.056386 6.159530 47 H 6.775012 10.844649 14.532178 8.507408 9.611291 48 H 7.118726 9.942332 12.448703 6.294195 8.254972 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613806 10.723444 12.710767 0.000000 10 C 3.236535 2.974446 4.501666 10.401249 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589688 2.429041 3.609086 10.457754 1.547261 13 C 4.676620 3.424646 4.417048 11.843386 1.535092 14 C 3.025821 5.383726 7.030215 10.099186 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558902 16 C 5.525701 4.317970 4.703924 12.941575 2.577641 17 C 5.505027 3.702887 4.731618 12.238663 2.548809 18 C 1.377645 5.990285 7.755328 6.865801 4.445026 19 C 6.856084 5.240382 5.256585 14.238096 3.867873 20 C 6.840059 4.732489 5.278714 13.591578 3.844895 21 C 6.059744 2.198949 1.324540 12.302109 3.606846 22 C 2.315221 6.470650 7.940424 7.774371 4.816266 23 C 7.400056 5.387967 5.502788 14.510716 4.332961 24 C 2.454967 6.712591 8.607639 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759036 4.127520 26 C 3.746239 7.842358 9.618858 4.833165 6.829475 27 C 2.831108 6.586614 8.664890 4.833638 5.645439 28 C 4.880870 8.714114 10.557232 3.511223 7.934493 29 C 4.216773 7.598292 9.692149 3.511351 6.936901 30 C 5.074218 8.609356 10.595626 2.591960 7.986448 31 C 6.468753 9.746017 11.737740 1.163423 9.305562 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970866 2.734714 4.159712 9.485857 2.161044 34 H 4.074950 3.303581 3.919787 11.141769 2.194438 35 H 2.799478 5.293835 7.179042 9.319722 2.834256 36 H 4.064364 5.510669 6.987082 11.066639 2.768445 37 H 3.256435 6.387341 7.988726 10.133157 3.502421 38 H 3.794126 1.917404 4.051975 9.748856 1.934172 39 H 5.280010 3.544846 4.959309 11.540100 2.710778 40 H 7.586876 6.078516 5.815613 15.075743 4.730490 41 H 7.581911 5.305511 5.861632 14.001731 4.714329 42 H 6.413333 3.228129 2.153288 12.907845 4.017077 43 H 3.359356 7.332403 8.683960 7.746090 5.836168 44 H 7.100656 2.103225 2.150503 11.919351 4.961067 45 H 4.111276 8.209229 9.820597 5.633535 7.105765 46 H 2.449959 5.903299 8.063248 5.652172 4.887372 47 H 5.847371 9.634397 11.394748 3.494536 8.903742 48 H 4.845005 7.779913 9.937678 3.494976 7.277151 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438829 4.407617 2.451930 4.833926 5.829796 20 C 4.749408 4.804532 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129180 5.439540 22 C 3.914202 4.586045 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585565 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688175 8.337500 6.627289 4.732190 27 C 5.224456 5.883582 7.089631 5.357434 4.124226 28 C 7.366641 7.826856 9.445985 7.699124 5.980001 29 C 6.587400 7.148814 8.359954 6.632381 5.509919 30 C 7.549445 8.033865 9.461540 7.706465 6.310486 31 C 8.923874 9.358635 10.762269 9.011570 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466967 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134416 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092924 3.427759 5.606970 6.468850 41 H 5.634105 5.711052 3.427801 5.397403 7.034234 42 H 5.103434 2.873430 3.944153 6.408334 5.626686 43 H 4.947907 5.465531 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831426 8.593219 6.950192 4.863821 46 H 4.571833 5.323594 6.260970 4.575022 3.717459 47 H 8.306026 8.709630 10.421895 8.682957 6.876285 48 H 7.049860 7.605332 8.620283 6.948002 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782937 4.308989 6.828975 4.544747 4.997708 22 C 6.662967 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810362 1.470278 9.276800 9.178480 25 C 4.912885 4.341655 7.251658 5.585757 5.076142 26 C 9.126863 9.157730 2.511187 10.493888 10.524524 27 C 8.144112 7.609799 2.482893 9.442478 8.977622 28 C 10.326901 10.156528 3.780587 11.685773 11.535621 29 C 9.465711 8.779346 3.762906 10.747295 10.136998 30 C 10.484846 9.992761 4.273870 11.806904 11.365618 31 C 11.831715 11.212115 5.702387 13.139234 12.575103 32 H 2.737901 3.859545 4.307549 3.970049 4.827130 33 H 4.140081 4.492505 3.633507 5.471903 5.749081 34 H 2.893321 4.121860 4.800235 4.169340 5.116344 35 H 4.550026 3.846059 4.098697 5.568038 4.993857 36 H 3.346538 3.010268 5.347816 4.128546 3.849189 37 H 4.527172 4.637219 4.296703 5.489205 5.580192 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716400 4.803316 7.103960 4.406807 5.371750 43 H 7.581780 8.340968 2.220628 8.923812 9.593779 44 H 5.799101 4.891737 7.954048 6.368647 5.532803 45 H 9.238806 9.539186 2.745819 10.610353 10.881964 46 H 7.395876 6.665377 2.671191 8.646758 8.018305 47 H 11.250406 11.179501 4.655670 12.619087 12.558318 48 H 9.814873 8.872293 4.630204 11.040460 10.194958 21 22 23 24 25 21 C 0.000000 22 C 6.876628 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825994 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632857 7.949298 0.000000 26 C 8.828418 3.025232 11.105839 1.403814 9.022528 27 C 8.041563 3.778206 9.785982 1.403238 7.817358 28 C 9.876112 4.409237 12.213815 2.425990 9.857272 29 C 9.176627 4.960038 11.021589 2.426899 8.762305 30 C 10.039302 5.218966 12.181358 2.803782 9.743117 31 C 11.268903 6.623843 13.453286 4.232318 10.823883 32 H 4.950252 4.211136 4.844958 5.688422 6.038125 33 H 3.197898 3.824631 6.131946 4.666658 3.871361 34 H 2.646680 4.615633 5.107841 6.067934 4.137771 35 H 6.411162 4.871912 5.726666 4.901805 6.528286 36 H 6.153649 5.781688 4.315397 6.398610 6.582581 37 H 7.009778 4.634391 5.932518 5.354978 7.593357 38 H 3.677002 5.670899 5.123912 5.636886 3.138650 39 H 4.687387 7.285909 3.372849 7.435451 4.275814 40 H 5.059323 8.515699 2.162760 9.990760 6.337130 41 H 5.779089 9.440019 2.145572 9.850988 5.538661 42 H 1.081144 6.945252 5.176480 8.215599 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471011 44 H 3.136871 8.480024 6.223238 8.510746 1.081498 45 H 8.942370 2.727345 11.341558 2.165877 9.362311 46 H 7.479870 4.044897 8.891455 2.147419 7.155957 47 H 10.703467 5.067724 13.198255 3.408812 10.743191 48 H 9.534984 5.902241 11.182553 3.410022 8.901798 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394647 33 H 5.707892 5.028292 6.822338 6.262791 7.067310 34 H 7.065998 6.564280 8.294453 7.870168 8.655759 35 H 6.256891 4.668158 7.194356 5.858271 7.028500 36 H 7.707904 6.349606 8.765014 7.592263 8.719512 37 H 6.543165 5.512463 7.634152 6.767568 7.736779 38 H 6.934132 5.335458 7.797962 6.410959 7.574395 39 H 8.812263 7.056622 9.703352 8.133864 9.406224 40 H 11.149388 10.263997 12.389970 11.596252 12.600453 41 H 11.223372 9.518526 12.161474 10.600356 11.882890 42 H 9.150923 8.588380 10.278307 9.779101 10.570079 43 H 2.916673 4.325235 4.253691 5.325342 5.300322 44 H 9.581270 8.231364 10.303956 9.056069 10.066686 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387468 3.251306 0.000000 34 H 10.019262 2.606013 1.778809 0.000000 35 H 8.269349 3.059450 4.267536 4.749929 0.000000 36 H 9.998161 2.496627 4.717013 4.526613 1.776005 37 H 9.044187 2.473664 4.855103 4.877538 1.774104 38 H 8.744727 4.034321 2.601603 3.461029 3.493567 39 H 10.556956 4.320247 4.530260 4.581015 3.546731 40 H 13.959450 4.494255 6.149639 4.650774 6.436861 41 H 13.029529 5.807203 6.601972 6.115737 5.556078 42 H 11.845441 4.914980 3.579815 2.546502 6.846854 43 H 6.634571 5.142897 4.666867 5.398418 5.927470 44 H 11.051049 6.969050 4.766481 5.190001 7.122774 45 H 4.580784 6.844820 5.863137 7.048860 6.739109 46 H 4.596371 5.574225 4.594979 6.094891 3.779717 47 H 2.676302 8.956377 7.684069 9.112660 8.223834 48 H 2.676193 8.049180 6.786235 8.418456 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172997 4.713254 2.411310 0.000000 40 H 4.929343 6.131455 6.056196 4.951083 0.000000 41 H 4.522243 6.289251 4.767692 2.498410 4.300651 42 H 6.420084 7.187054 4.508347 5.357648 4.703179 43 H 6.815519 5.592634 6.667341 8.347186 9.355417 44 H 7.266685 8.339094 3.662639 4.659945 7.155293 45 H 8.033945 6.786143 7.429885 9.305712 11.177197 46 H 5.498505 4.863227 4.476317 6.057103 9.519909 47 H 9.759727 8.564841 8.809383 10.753044 13.285377 48 H 7.824554 7.156775 6.530036 8.121794 11.946771 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485546 7.610396 0.000000 44 H 5.806057 4.167960 9.290786 0.000000 45 H 11.653426 9.142837 2.248909 10.002667 0.000000 46 H 8.511183 8.086805 4.799164 7.546914 4.298550 47 H 13.206597 11.058679 4.699854 11.195278 2.451375 48 H 10.553499 10.223769 6.348142 9.081267 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622692 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800218602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2426 1647. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000492 -0.000003137 -0.000002047 2 9 0.000000310 -0.000002302 -0.000000793 3 9 -0.000000103 0.000001463 -0.000000243 4 8 -0.000000183 0.000001470 0.000000557 5 7 -0.000000128 -0.000000961 0.000002985 6 7 0.000000222 -0.000000226 -0.000001463 7 7 -0.000000068 0.000000433 0.000003589 8 7 -0.000000017 -0.000001261 0.000005258 9 7 -0.000000283 0.000002393 0.000000016 10 6 0.000000054 0.000000135 0.000000027 11 6 0.000000099 -0.000000426 -0.000001717 12 6 0.000000106 -0.000001379 0.000001292 13 6 0.000000014 0.000000443 0.000000117 14 6 -0.000000045 0.000001096 -0.000002857 15 6 0.000000099 -0.000001059 -0.000001554 16 6 -0.000000017 -0.000000777 -0.000000378 17 6 -0.000000317 0.000002023 0.000000192 18 6 0.000000202 -0.000001232 -0.000001371 19 6 0.000000083 -0.000000440 -0.000000584 20 6 -0.000000330 0.000002365 0.000000268 21 6 0.000000006 -0.000001817 0.000003957 22 6 0.000000349 -0.000002819 -0.000001888 23 6 -0.000000108 0.000001122 -0.000000117 24 6 0.000000066 -0.000000460 -0.000001178 25 6 -0.000000191 0.000000292 0.000005156 26 6 0.000000159 -0.000001395 -0.000001241 27 6 -0.000000102 0.000001201 -0.000000675 28 6 0.000000134 -0.000000673 -0.000000904 29 6 -0.000000269 0.000001962 -0.000000482 30 6 -0.000000181 0.000000996 -0.000000526 31 6 -0.000000104 0.000001789 -0.000000278 32 1 0.000000209 -0.000001355 -0.000002132 33 1 0.000000157 -0.000001501 0.000001436 34 1 0.000000247 -0.000002513 0.000000889 35 1 -0.000000152 0.000002084 -0.000002449 36 1 -0.000000097 0.000001584 -0.000002924 37 1 0.000000053 0.000000729 -0.000004097 38 1 -0.000000258 0.000001551 0.000001850 39 1 -0.000000350 0.000002971 0.000000622 40 1 0.000000214 -0.000001414 -0.000000869 41 1 -0.000000421 0.000003605 0.000000518 42 1 0.000000264 -0.000003018 0.000003379 43 1 0.000000480 -0.000003834 -0.000002033 44 1 -0.000000327 0.000001177 0.000006079 45 1 0.000000370 -0.000002691 -0.000001588 46 1 -0.000000189 0.000001940 -0.000000653 47 1 0.000000219 -0.000001385 -0.000001041 48 1 -0.000000366 0.000003254 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 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 0.000000032 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= 1.73D-11 DEPred=-2.78D-12 R=-6.22D+00 Trust test=-6.22D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.41359601D-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: 0.20209 0.79791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 0.00000 -0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 -0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 0.00000 -0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 -0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00000 0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 0.00000 -0.00000 1.56325 A2 1.86949 -0.00000 -0.00000 0.00000 -0.00000 1.86948 A3 2.09800 -0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 -0.00000 0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 0.00000 0.00000 -0.00000 0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 -0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 0.00000 1.94270 A16 1.97261 0.00000 -0.00000 0.00000 0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 0.00000 1.87145 A21 1.94719 -0.00000 -0.00000 0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 0.00000 1.89186 A23 1.87691 0.00000 -0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 0.00000 -0.00000 0.00000 1.89628 A25 1.94536 -0.00000 -0.00000 0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 -0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 0.00000 -0.00000 2.10612 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A35 1.89049 0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 -0.00000 0.00000 2.10789 A38 2.19324 0.00000 -0.00000 0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 -0.00000 0.00000 2.05677 A44 2.09179 0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 0.00000 0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A49 2.11035 -0.00000 -0.00000 0.00000 -0.00000 2.11035 A50 2.12413 -0.00000 0.00000 -0.00000 -0.00000 2.12413 A51 2.06643 -0.00000 -0.00000 -0.00000 -0.00000 2.06643 A52 2.12107 -0.00000 -0.00000 0.00000 -0.00000 2.12107 A53 2.09569 0.00000 0.00000 -0.00000 0.00000 2.09569 A54 1.92703 -0.00000 -0.00000 0.00000 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3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 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 0.000015 0.000004 NO Predicted change in Energy=-6.087088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712742 2.562055 2 9 0 -3.569343 -1.145699 1.730546 3 9 0 -7.009924 -1.112712 -1.440154 4 8 0 -0.873815 0.292673 -1.257341 5 7 0 -2.132541 2.040587 0.733009 6 7 0 1.550749 -1.017049 0.228925 7 7 0 -1.825355 2.744004 -0.379325 8 7 0 -3.487063 3.761030 0.754701 9 7 0 8.663311 0.924591 -1.671479 10 6 0 -1.561680 -0.208912 -0.138300 11 6 0 -0.886407 -1.561314 0.255638 12 6 0 -1.439510 0.801498 1.027102 13 6 0 -3.038334 -0.457159 -0.476491 14 6 0 -0.805052 -2.512152 -0.941744 15 6 0 0.478814 -1.382263 0.865501 16 6 0 -3.969024 -0.908899 0.460819 17 6 0 -3.519365 -0.240513 -1.770139 18 6 0 2.652604 -0.967585 1.054378 19 6 0 -5.304030 -1.136667 0.169147 20 6 0 -4.850823 -0.454929 -2.114213 21 6 0 -3.124105 2.658683 1.393058 22 6 0 2.404560 -1.314521 2.360301 23 6 0 -5.722125 -0.899991 -1.132108 24 6 0 3.949580 -0.565402 0.490623 25 6 0 -2.667958 3.763303 -0.322888 26 6 0 5.112982 -0.515839 1.274673 27 6 0 4.036566 -0.219714 -0.866584 28 6 0 6.325373 -0.133915 0.724831 29 6 0 5.243998 0.163808 -1.428380 30 6 0 6.398404 0.209079 -0.633937 31 6 0 7.646687 0.603425 -1.205772 32 1 0 -1.526330 -2.011772 1.020298 33 1 0 -0.381732 1.026952 1.184755 34 1 0 -1.860910 0.400217 1.948560 35 1 0 -0.152380 -2.098522 -1.711912 36 1 0 -1.796678 -2.676638 -1.370938 37 1 0 -0.403216 -3.478153 -0.625106 38 1 0 -1.073599 1.247755 -1.313425 39 1 0 -2.815784 0.099162 -2.521707 40 1 0 -5.988856 -1.485944 0.932606 41 1 0 -5.210559 -0.283239 -3.122434 42 1 0 -3.537348 2.281103 2.318010 43 1 0 3.087668 -1.359752 3.196366 44 1 0 -2.682464 4.530200 -1.085315 45 1 0 5.078458 -0.778277 2.326745 46 1 0 3.139396 -0.256253 -1.473922 47 1 0 7.217705 -0.099727 1.340626 48 1 0 5.299185 0.429001 -2.478885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753462 4.678892 0.000000 4 O 4.610023 4.273436 6.297647 0.000000 5 N 5.074711 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337299 8.722391 3.130953 4.813509 7 N 5.929280 4.756348 6.548235 2.772249 1.351461 8 N 7.155223 5.003502 6.401664 4.786113 2.189777 9 N 9.352503 12.864591 15.806783 9.567006 11.116539 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671459 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916587 4.080397 6.380226 2.823361 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261115 9.980391 4.400901 5.661272 19 C 6.536952 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958109 3.845187 6.111473 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139859 5.872829 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642536 11.141732 5.201617 6.621339 25 C 7.071432 5.396979 6.623932 4.017141 2.090296 26 C 4.702049 8.717070 12.437499 6.550307 7.702358 27 C 4.977344 8.090265 11.097359 4.952482 6.762067 28 C 6.077177 9.997029 13.545308 7.479258 8.732975 29 C 6.294781 9.453497 12.320237 6.121560 7.912473 30 C 6.766916 10.333547 13.497421 7.299369 8.831760 31 C 8.191442 11.725218 14.758602 8.526323 10.072617 32 H 2.767058 2.329900 6.077165 3.305130 4.107511 33 H 3.269239 3.896045 7.443201 2.597141 2.072888 34 H 3.415782 2.314331 6.347022 3.356147 2.059651 35 H 4.385576 4.943079 6.933367 2.538684 5.199125 36 H 4.784622 3.886557 5.443215 3.111492 5.176061 37 H 3.822156 4.584081 7.064574 3.852312 5.940668 38 H 5.207323 4.606856 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865809 3.476940 6.140079 4.881741 2.131563 43 H 2.446002 6.819842 11.113943 6.185416 6.699330 44 H 8.004515 6.397770 7.120062 4.610579 3.131596 45 H 4.432606 8.676112 12.666111 7.030090 7.904714 46 H 4.910272 7.487784 10.185449 4.056365 6.159492 47 H 6.775012 10.844653 14.532182 8.507415 9.611309 48 H 7.118725 9.942322 12.448695 6.294178 8.254939 6 7 8 9 10 6 N 0.000000 7 N 5.090536 0.000000 8 N 6.963191 2.254247 0.000000 9 N 7.613806 10.723434 12.710756 0.000000 10 C 3.236534 2.974446 4.501666 10.401245 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589687 2.429041 3.609086 10.457747 1.547261 13 C 4.676619 3.424646 4.417048 11.843383 1.535092 14 C 3.025821 5.383726 7.030215 10.099188 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525701 4.317970 4.703923 12.941571 2.577641 17 C 5.505027 3.702888 4.731618 12.238659 2.548810 18 C 1.377645 5.990285 7.755328 6.865801 4.445026 19 C 6.856083 5.240383 5.256585 14.238093 3.867873 20 C 6.840058 4.732490 5.278713 13.591575 3.844895 21 C 6.059742 2.198949 1.324540 12.302099 3.606846 22 C 2.315221 6.470653 7.940427 7.774371 4.816267 23 C 7.400055 5.387968 5.502788 14.510713 4.332961 24 C 2.454967 6.712589 8.607637 5.395741 5.558472 25 C 6.399511 1.323683 1.353564 11.759024 4.127519 26 C 3.746238 7.842372 9.618874 4.833166 6.829480 27 C 2.831108 6.586590 8.664865 4.833638 5.645429 28 C 4.880870 8.714123 10.557243 3.511223 7.934496 29 C 4.216773 7.598267 9.692124 3.511351 6.936892 30 C 5.074217 8.609348 10.595618 2.591960 7.986445 31 C 6.468752 9.746008 11.737730 1.163423 9.305558 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970864 2.734714 4.159713 9.485850 2.161044 34 H 4.074948 3.303581 3.919788 11.141763 2.194438 35 H 2.799479 5.293835 7.179042 9.319724 2.834256 36 H 4.064365 5.510669 6.987081 11.066640 2.768445 37 H 3.256436 6.387341 7.988726 10.133161 3.502421 38 H 3.794125 1.917404 4.051975 9.748849 1.934172 39 H 5.280010 3.544847 4.959309 11.540096 2.710778 40 H 7.586875 6.078516 5.815613 15.075740 4.730490 41 H 7.581911 5.305512 5.861632 14.001728 4.714329 42 H 6.413331 3.228129 2.153288 12.907836 4.017076 43 H 3.359356 7.332406 8.683964 7.746091 5.836169 44 H 7.100654 2.103225 2.150503 11.919338 4.961067 45 H 4.111276 8.209257 9.820630 5.633535 7.105776 46 H 2.449959 5.903256 8.063205 5.652172 4.887355 47 H 5.847371 9.634416 11.394771 3.494535 8.903748 48 H 4.845004 7.779874 9.937637 3.494976 7.277137 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105573 1.395996 3.814227 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458228 5.915308 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910132 2.533954 3.634700 6.129180 5.439540 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585563 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688185 8.337504 6.627284 4.732190 27 C 5.224456 5.883565 7.089624 5.357442 4.124226 28 C 7.366640 7.826863 9.445987 7.699120 5.980001 29 C 6.587399 7.148798 8.359947 6.632388 5.509918 30 C 7.549444 8.033860 9.461537 7.706466 6.310485 31 C 8.923873 9.358629 10.762266 9.011572 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466967 4.150476 2.578134 34 H 2.768256 1.089811 2.828832 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951987 40 H 5.147713 5.092924 3.427759 5.606971 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944152 6.408333 5.626686 43 H 4.947907 5.465533 7.199476 5.797003 3.498508 44 H 6.490803 4.462114 5.036969 7.289719 6.982591 45 H 6.362566 6.831447 8.593228 6.950182 4.863821 46 H 4.571833 5.323565 6.260957 4.575037 3.717458 47 H 8.306026 8.709643 10.421900 8.682950 6.876285 48 H 7.049859 7.605308 8.620271 6.948013 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308989 6.828975 4.544746 4.997708 22 C 6.662967 7.301158 1.373800 8.015931 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810361 1.470278 9.276799 9.178479 25 C 4.912885 4.341655 7.251658 5.585757 5.076142 26 C 9.126866 9.157734 2.511187 10.493891 10.524527 27 C 8.144106 7.609793 2.482893 9.442472 8.977616 28 C 10.326903 10.156531 3.780587 11.685774 11.535623 29 C 9.465704 8.779339 3.762906 10.747289 10.136992 30 C 10.484843 9.992759 4.273870 11.806902 11.365616 31 C 11.831712 11.212112 5.702387 13.139232 12.575100 32 H 2.737900 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633507 5.471903 5.749081 34 H 2.893320 4.121860 4.800235 4.169340 5.116344 35 H 4.550026 3.846060 4.098697 5.568038 4.993858 36 H 3.346539 3.010268 5.347816 4.128546 3.849188 37 H 4.527172 4.637219 4.296702 5.489205 5.580191 38 H 4.022759 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716399 4.803315 7.103960 4.406805 5.371749 43 H 7.581780 8.340969 2.220628 8.923812 9.593779 44 H 5.799101 4.891737 7.954048 6.368648 5.532804 45 H 9.238814 9.539193 2.745819 10.610360 10.881971 46 H 7.395865 6.665365 2.671191 8.646748 8.018295 47 H 11.250410 11.179506 4.655670 12.619091 12.558322 48 H 9.814863 8.872282 4.630204 11.040451 10.194948 21 22 23 24 25 21 C 0.000000 22 C 6.876631 0.000000 23 C 5.078419 8.855042 0.000000 24 C 7.825992 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632857 7.949295 0.000000 26 C 8.828432 3.025232 11.105841 1.403814 9.022543 27 C 8.041541 3.778205 9.785977 1.403238 7.817332 28 C 9.876122 4.409237 12.213817 2.425990 9.857283 29 C 9.176604 4.960038 11.021583 2.426899 8.762278 30 C 10.039295 5.218966 12.181356 2.803782 9.743109 31 C 11.268894 6.623843 13.453283 4.232318 10.823873 32 H 4.950252 4.211136 4.844957 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666655 3.871361 34 H 2.646680 4.615635 5.107841 6.067932 4.137771 35 H 6.411162 4.871911 5.726667 4.901806 6.528285 36 H 6.153648 5.781687 4.315397 6.398610 6.582581 37 H 7.009778 4.634389 5.932518 5.354979 7.593357 38 H 3.677002 5.670901 5.123913 5.636884 3.138650 39 H 4.687387 7.285910 3.372849 7.435451 4.275814 40 H 5.059322 8.515699 2.162760 9.990759 6.337130 41 H 5.779088 9.440019 2.145572 9.850987 5.538662 42 H 1.081144 6.945255 5.176479 8.215597 3.150730 43 H 7.614846 1.080596 9.826471 2.948716 8.471014 44 H 3.136871 8.480027 6.223239 8.510743 1.081498 45 H 8.942400 2.727346 11.341564 2.165877 9.362343 46 H 7.479832 4.044896 8.891445 2.147419 7.155912 47 H 10.703486 5.067724 13.198259 3.408812 10.743212 48 H 9.534948 5.902241 11.182544 3.410022 8.901755 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707904 5.028273 6.822346 6.262773 7.067304 34 H 7.066006 6.564265 8.294459 7.870154 8.655754 35 H 6.256885 4.668166 7.194351 5.858278 7.028501 36 H 7.707899 6.349613 8.765010 7.592269 8.719513 37 H 6.543156 5.512477 7.634145 6.767581 7.736781 38 H 6.934140 5.335441 7.797968 6.410943 7.574390 39 H 8.812267 7.056615 9.703354 8.133856 9.406222 40 H 11.149391 10.263991 12.389972 11.596247 12.600451 41 H 11.223375 9.518520 12.161475 10.600350 11.882888 42 H 9.150937 8.588359 10.278317 9.779080 10.570073 43 H 2.916674 4.325234 4.253692 5.325342 5.300322 44 H 9.581286 8.231337 10.303967 9.056040 10.066677 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387461 3.251307 0.000000 34 H 10.019257 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749929 0.000000 36 H 9.998162 2.496627 4.717013 4.526613 1.776005 37 H 9.044191 2.473664 4.855103 4.877538 1.774104 38 H 8.744721 4.034321 2.601602 3.461029 3.493567 39 H 10.556953 4.320247 4.530260 4.581015 3.546731 40 H 13.959447 4.494254 6.149639 4.650774 6.436861 41 H 13.029526 5.807202 6.601973 6.115737 5.556078 42 H 11.845433 4.914980 3.579815 2.546502 6.846853 43 H 6.634572 5.142897 4.666870 5.398420 5.927469 44 H 11.051038 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844819 5.863162 7.048879 6.739099 46 H 4.596371 5.574225 4.594945 6.094866 3.779734 47 H 2.676302 8.956377 7.684084 9.112671 8.223826 48 H 2.676193 8.049181 6.786207 8.418435 6.057737 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713254 2.411310 0.000000 40 H 4.929343 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300651 42 H 6.420083 7.187054 4.508346 5.357648 4.703177 43 H 6.815519 5.592632 6.667343 8.347187 9.355417 44 H 7.266685 8.339094 3.662639 4.659946 7.155293 45 H 8.033936 6.786125 7.429903 9.305720 11.177202 46 H 5.498518 4.863253 4.476286 6.057090 9.519900 47 H 9.759721 8.564829 8.809394 10.753049 13.285380 48 H 7.824564 7.156795 6.530010 8.121782 11.946763 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485547 7.610399 0.000000 44 H 5.806058 4.167960 9.290789 0.000000 45 H 11.653432 9.142866 2.248910 10.002699 0.000000 46 H 8.511173 8.086770 4.799164 7.546867 4.298550 47 H 13.206601 11.058698 4.699855 11.195301 2.451375 48 H 10.553490 10.223737 6.348142 9.081221 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801568693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3526 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1625 718. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000430 -0.000003155 -0.000002084 2 9 0.000000290 -0.000002302 -0.000000802 3 9 -0.000000169 0.000001455 -0.000000255 4 8 -0.000000202 0.000001493 0.000000591 5 7 -0.000000032 -0.000000922 0.000002863 6 7 0.000000061 -0.000000265 -0.000001365 7 7 -0.000000169 0.000000358 0.000003773 8 7 -0.000000085 -0.000001105 0.000005251 9 7 -0.000000256 0.000002399 0.000000005 10 6 -0.000000013 0.000000099 0.000000069 11 6 0.000000117 -0.000000394 -0.000001651 12 6 0.000000100 -0.000001335 0.000001305 13 6 -0.000000062 0.000000431 0.000000012 14 6 -0.000000039 0.000001100 -0.000002857 15 6 0.000000184 -0.000001046 -0.000001665 16 6 0.000000120 -0.000000743 -0.000000442 17 6 -0.000000237 0.000002009 0.000000335 18 6 0.000000193 -0.000001202 -0.000001479 19 6 0.000000077 -0.000000458 -0.000000513 20 6 -0.000000276 0.000002385 0.000000236 21 6 0.000000107 -0.000001956 0.000003933 22 6 0.000000384 -0.000002831 -0.000001828 23 6 -0.000000121 0.000001129 -0.000000155 24 6 0.000000084 -0.000000460 -0.000001162 25 6 -0.000000130 0.000000241 0.000005097 26 6 0.000000223 -0.000001374 -0.000001240 27 6 -0.000000094 0.000001204 -0.000000727 28 6 0.000000131 -0.000000632 -0.000001007 29 6 -0.000000167 0.000001945 -0.000000421 30 6 -0.000000100 0.000001018 -0.000000545 31 6 -0.000000300 0.000001735 -0.000000193 32 1 0.000000233 -0.000001346 -0.000002153 33 1 0.000000122 -0.000001504 0.000001439 34 1 0.000000264 -0.000002500 0.000000872 35 1 -0.000000159 0.000002074 -0.000002448 36 1 -0.000000085 0.000001584 -0.000002923 37 1 0.000000052 0.000000729 -0.000004108 38 1 -0.000000239 0.000001538 0.000001817 39 1 -0.000000374 0.000002966 0.000000635 40 1 0.000000195 -0.000001422 -0.000000858 41 1 -0.000000438 0.000003605 0.000000513 42 1 0.000000237 -0.000003015 0.000003419 43 1 0.000000517 -0.000003835 -0.000001993 44 1 -0.000000342 0.000001204 0.000006075 45 1 0.000000355 -0.000002663 -0.000001566 46 1 -0.000000197 0.000001905 -0.000000658 47 1 0.000000184 -0.000001360 -0.000001036 48 1 -0.000000375 0.000003221 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000025 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= -3.18D-12 DEPred=-6.09D-12 R= 5.23D-01 Trust test= 5.23D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.58151389D-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: 0.38624 0.61376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001605 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 -0.00000 0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 0.00000 -0.00000 0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 -0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05944 -0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 0.00000 0.00000 2.65282 R41 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 0.00000 -0.00000 -0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 -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 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.178062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712723 2.562056 2 9 0 -3.569344 -1.145707 1.730542 3 9 0 -7.009920 -1.112720 -1.440164 4 8 0 -0.873816 0.292685 -1.257336 5 7 0 -2.132553 2.040587 0.733019 6 7 0 1.550752 -1.017045 0.228923 7 7 0 -1.825366 2.744011 -0.379311 8 7 0 -3.487083 3.761023 0.754715 9 7 0 8.663323 0.924558 -1.671487 10 6 0 -1.561681 -0.208906 -0.138298 11 6 0 -0.886404 -1.561307 0.255637 12 6 0 -1.439517 0.801500 1.027109 13 6 0 -3.038334 -0.457156 -0.476493 14 6 0 -0.805046 -2.512142 -0.941748 15 6 0 0.478816 -1.382254 0.865500 16 6 0 -3.969024 -0.908904 0.460815 17 6 0 -3.519363 -0.240507 -1.770140 18 6 0 2.652607 -0.967578 1.054377 19 6 0 -5.304028 -1.136675 0.169140 20 6 0 -4.850820 -0.454926 -2.114217 21 6 0 -3.124123 2.658675 1.393068 22 6 0 2.404560 -1.314505 2.360302 23 6 0 -5.722122 -0.899995 -1.132115 24 6 0 3.949584 -0.565401 0.490621 25 6 0 -2.667975 3.763305 -0.322871 26 6 0 5.112982 -0.515822 1.274675 27 6 0 4.036576 -0.219737 -0.866592 28 6 0 6.325376 -0.133906 0.724832 29 6 0 5.244009 0.163777 -1.428390 30 6 0 6.398412 0.209063 -0.633942 31 6 0 7.646698 0.603400 -1.205779 32 1 0 -1.526327 -2.011769 1.020295 33 1 0 -0.381740 1.026958 1.184763 34 1 0 -1.860916 0.400214 1.948564 35 1 0 -0.152376 -2.098508 -1.711915 36 1 0 -1.796672 -2.676629 -1.370943 37 1 0 -0.403207 -3.478142 -0.625112 38 1 0 -1.073603 1.247767 -1.313416 39 1 0 -2.815782 0.099173 -2.521706 40 1 0 -5.988854 -1.485957 0.932597 41 1 0 -5.210555 -0.283234 -3.122437 42 1 0 -3.537366 2.281088 2.318017 43 1 0 3.087668 -1.359733 3.196367 44 1 0 -2.682482 4.530206 -1.085295 45 1 0 5.078454 -0.778240 2.326752 46 1 0 3.139409 -0.256288 -1.473934 47 1 0 7.217705 -0.099706 1.340630 48 1 0 5.299201 0.428951 -2.478899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610017 4.273436 6.297647 0.000000 5 N 5.074701 3.634816 6.201191 2.932762 0.000000 6 N 2.562362 5.337302 8.722391 3.130957 4.813519 7 N 5.929270 4.756347 6.548235 2.772250 1.351461 8 N 7.155213 5.003499 6.401659 4.786113 2.189776 9 N 9.352502 12.864600 15.806788 9.567016 11.116569 10 C 3.860813 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671450 2.970286 6.386005 2.407820 1.449870 13 C 5.017453 2.372146 4.139073 2.420148 2.919260 14 C 3.916592 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307278 16 C 5.229545 1.352045 3.591979 3.738472 3.485142 17 C 6.259293 3.616167 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400902 5.661279 19 C 6.536951 2.333921 2.345315 4.868746 4.524512 20 C 7.405381 4.111147 2.355579 4.136391 4.660827 21 C 5.958099 3.845183 6.111468 4.205523 1.341979 22 C 1.711924 6.009377 10.154639 5.139855 5.872826 23 C 7.497996 3.590214 1.341107 4.994421 5.001075 24 C 3.979020 7.642541 11.141733 5.201620 6.621354 25 C 7.071422 5.396978 6.623930 4.017142 2.090296 26 C 4.702049 8.717072 12.437499 6.550306 7.702363 27 C 4.977345 8.090274 11.097364 4.952495 6.762099 28 C 6.077176 9.997033 13.545309 7.479260 8.732986 29 C 6.294781 9.453507 12.320242 6.121574 7.912508 30 C 6.766916 10.333554 13.497425 7.299378 8.831785 31 C 8.191442 11.725227 14.758606 8.526333 10.072646 32 H 2.767059 2.329900 6.077166 3.305130 4.107509 33 H 3.269228 3.896045 7.443201 2.597141 2.072888 34 H 3.415773 2.314331 6.347021 3.356147 2.059651 35 H 4.385581 4.943076 6.933363 2.538686 5.199126 36 H 4.784625 3.886553 5.443212 3.111495 5.176061 37 H 3.822165 4.584079 7.064572 3.852313 5.940668 38 H 5.207315 4.606856 6.389666 0.977365 2.436767 39 H 6.469599 4.494351 4.497689 2.325363 3.850860 40 H 6.938578 2.570314 2.609957 5.841488 5.229474 41 H 8.361063 5.195079 2.599193 4.755796 5.453328 42 H 5.865799 3.476935 6.140072 4.881741 2.131563 43 H 2.446002 6.819843 11.113943 6.185411 6.699326 44 H 8.004504 6.397769 7.120060 4.610580 3.131596 45 H 4.432606 8.676111 12.666109 7.030084 7.904707 46 H 4.910273 7.487796 10.185455 4.056385 6.159534 47 H 6.775012 10.844656 14.532182 8.507414 9.611315 48 H 7.118726 9.942335 12.448702 6.294197 8.254984 6 7 8 9 10 6 N 0.000000 7 N 5.090547 0.000000 8 N 6.963202 2.254247 0.000000 9 N 7.613806 10.723466 12.710797 0.000000 10 C 3.236538 2.974447 4.501664 10.401255 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589696 2.429041 3.609086 10.457769 1.547261 13 C 4.676622 3.424647 4.417044 11.843391 1.535092 14 C 3.025817 5.383728 7.030213 10.099180 2.554001 15 C 1.299098 4.887215 6.495685 8.873772 2.558903 16 C 5.525703 4.317970 4.703919 12.941579 2.577641 17 C 5.505028 3.702888 4.731614 12.238666 2.548810 18 C 1.377645 5.990291 7.755337 6.865801 4.445028 19 C 6.856085 5.240383 5.256580 14.238100 3.867873 20 C 6.840059 4.732490 5.278709 13.591580 3.844896 21 C 6.059753 2.198949 1.324540 12.302135 3.606845 22 C 2.315221 6.470649 7.940425 7.774371 4.816266 23 C 7.400056 5.387968 5.502782 14.510718 4.332961 24 C 2.454967 6.712603 8.607654 5.395741 5.558477 25 C 6.399522 1.323683 1.353564 11.759063 4.127519 26 C 3.746239 7.842376 9.618882 4.833165 6.829481 27 C 2.831108 6.586624 8.664903 4.833638 5.645441 28 C 4.880870 8.714134 10.557259 3.511223 7.934499 29 C 4.216773 7.598305 9.692167 3.511351 6.936905 30 C 5.074217 8.609374 10.595650 2.591960 7.986453 31 C 6.468753 9.746038 11.737768 1.163423 9.305568 32 H 3.329288 4.966464 6.102477 10.940597 2.143339 33 H 2.970876 2.734713 4.159713 9.485874 2.161044 34 H 4.074957 3.303581 3.919787 11.141782 2.194438 35 H 2.799475 5.293838 7.179041 9.319717 2.834256 36 H 4.064362 5.510671 6.987079 11.066633 2.768446 37 H 3.256429 6.387342 7.988725 10.133145 3.502421 38 H 3.794130 1.917405 4.051975 9.748867 1.934172 39 H 5.280012 3.544848 4.959306 11.540103 2.710778 40 H 7.586877 6.078516 5.815608 15.075746 4.730490 41 H 7.581911 5.305512 5.861627 14.001733 4.714329 42 H 6.413341 3.228129 2.153288 12.907871 4.017075 43 H 3.359356 7.332400 8.683960 7.746090 5.836166 44 H 7.100665 2.103225 2.150503 11.919380 4.961067 45 H 4.111276 8.209248 9.820623 5.633535 7.105772 46 H 2.449959 5.903303 8.063254 5.652172 4.887373 47 H 5.847371 9.634420 11.394780 3.494535 8.903749 48 H 4.845005 7.779925 9.937693 3.494976 7.277154 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488192 0.000000 16 C 3.157574 3.105572 1.395996 3.814225 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458234 5.915310 4.280836 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910130 2.533954 3.634697 6.129178 5.439541 22 C 3.914202 4.586045 6.197382 4.758093 2.438752 23 C 5.074185 5.089012 2.797976 5.178117 6.532586 24 C 4.943059 5.585575 7.055354 5.333666 3.585249 25 C 5.644480 3.479057 4.239464 6.575313 6.147463 26 C 6.174473 6.688189 8.337504 6.627283 4.732190 27 C 5.224456 5.883589 7.089633 5.357432 4.124226 28 C 7.366640 7.826871 9.445990 7.699118 5.980001 29 C 6.587399 7.148824 8.359956 6.632378 5.509919 30 C 7.549444 8.033878 9.461543 7.706459 6.310485 31 C 8.923874 9.358650 10.762273 9.011564 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795904 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134416 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103431 2.873429 3.944148 6.408330 5.626687 43 H 4.947907 5.465530 7.199475 5.797006 3.498508 44 H 6.490803 4.462114 5.036969 7.289721 6.982592 45 H 6.362566 6.831441 8.593225 6.950186 4.863821 46 H 4.571833 5.323597 6.260970 4.575022 3.717459 47 H 8.306026 8.709647 10.421901 8.682950 6.876285 48 H 7.049860 7.605340 8.620284 6.947999 6.140161 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782932 4.308986 6.828984 4.544741 4.997703 22 C 6.662967 7.301157 1.373800 8.015931 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926111 7.810363 1.470278 9.276802 9.178481 25 C 4.912883 4.341654 7.251665 5.585755 5.076140 26 C 9.126868 9.157734 2.511187 10.493892 10.524526 27 C 8.144114 7.609800 2.482893 9.442479 8.977622 28 C 10.326906 10.156532 3.780587 11.685777 11.535624 29 C 9.465713 8.779347 3.762906 10.747296 10.136999 30 C 10.484849 9.992764 4.273870 11.806907 11.365620 31 C 11.831719 11.212118 5.702387 13.139238 12.575105 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140080 4.492505 3.633515 5.471903 5.749080 34 H 2.893320 4.121860 4.800241 4.169340 5.116344 35 H 4.550023 3.846058 4.098696 5.568035 4.993855 36 H 3.346536 3.010268 5.347814 4.128542 3.849188 37 H 4.527171 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939517 5.077405 4.219931 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083443 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716393 4.803311 7.103969 4.406799 5.371744 43 H 7.581780 8.340967 2.220627 8.923812 9.593778 44 H 5.799100 4.891736 7.954055 6.368646 5.532803 45 H 9.238812 9.539190 2.745819 10.610358 10.881967 46 H 7.395876 6.665376 2.671192 8.646757 8.018303 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814874 8.872293 4.630204 11.040460 10.194958 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078414 8.855042 0.000000 24 C 7.826008 2.538496 9.812601 0.000000 25 C 2.091106 7.662518 5.632855 7.949312 0.000000 26 C 8.828439 3.025232 11.105842 1.403814 9.022548 27 C 8.041575 3.778205 9.785982 1.403238 7.817369 28 C 9.876136 4.409237 12.213818 2.425990 9.857297 29 C 9.176643 4.960038 11.021590 2.426899 8.762321 30 C 10.039324 5.218966 12.181360 2.803782 9.743140 31 C 11.268928 6.623843 13.453289 4.232318 10.823909 32 H 4.950249 4.211136 4.844958 5.688421 6.038124 33 H 3.197899 3.824631 6.131946 4.666670 3.871360 34 H 2.646680 4.615634 5.107841 6.067943 4.137770 35 H 6.411161 4.871913 5.726663 4.901802 6.528287 36 H 6.153645 5.781689 4.315394 6.398607 6.582581 37 H 7.009776 4.634392 5.932517 5.354971 7.593357 38 H 3.677002 5.670896 5.123913 5.636891 3.138651 39 H 4.687385 7.285908 3.372849 7.435453 4.275813 40 H 5.059317 8.515700 2.162760 9.990762 6.337127 41 H 5.779084 9.440018 2.145572 9.850988 5.538660 42 H 1.081144 6.945255 5.176472 8.215613 3.150730 43 H 7.614843 1.080596 9.826471 2.948716 8.471009 44 H 3.136871 8.480023 6.223237 8.510760 1.081498 45 H 8.942394 2.727345 11.341562 2.165877 9.362334 46 H 7.479875 4.044897 8.891453 2.147419 7.155961 47 H 10.703495 5.067724 13.198259 3.408812 10.743219 48 H 9.534997 5.902241 11.182553 3.410022 8.901812 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141466 8.078546 7.521071 8.394646 33 H 5.707909 5.028302 6.822356 6.262803 7.067326 34 H 7.066011 6.564287 8.294467 7.870177 8.655771 35 H 6.256886 4.668155 7.194350 5.858268 7.028495 36 H 7.707899 6.349604 8.765009 7.592260 8.719507 37 H 6.543155 5.512458 7.634140 6.767561 7.736768 38 H 6.934140 5.335462 7.797972 6.410966 7.574404 39 H 8.812266 7.056623 9.703355 8.133865 9.406227 40 H 11.149392 10.263997 12.389974 11.596254 12.600456 41 H 11.223374 9.518525 12.161476 10.600356 11.882891 42 H 9.150945 8.588391 10.278332 9.779117 10.570101 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581291 8.231375 10.303981 9.056086 10.066709 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387485 3.251306 0.000000 34 H 10.019276 2.606011 1.778809 0.000000 35 H 8.269343 3.059450 4.267539 4.749929 0.000000 36 H 9.998155 2.496627 4.717014 4.526612 1.776005 37 H 9.044176 2.473664 4.855104 4.877537 1.774104 38 H 8.744738 4.034321 2.601601 3.461029 3.493568 39 H 10.556959 4.320248 4.530260 4.581015 3.546730 40 H 13.959453 4.494254 6.149639 4.650774 6.436857 41 H 13.029530 5.807204 6.601972 6.115737 5.556075 42 H 11.845466 4.914976 3.579816 2.546501 6.846851 43 H 6.634571 5.142897 4.666866 5.398418 5.927471 44 H 11.051076 6.969049 4.766480 5.190001 7.122776 45 H 4.580784 6.844819 5.863155 7.048875 6.739104 46 H 4.596370 5.574225 4.594984 6.094894 3.779717 47 H 2.676302 8.956377 7.684089 9.112676 8.223827 48 H 2.676193 8.049180 6.786245 8.418464 6.057723 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767693 2.498410 4.300650 42 H 6.420078 7.187051 4.508346 5.357644 4.703170 43 H 6.815520 5.592636 6.667337 8.347185 9.355418 44 H 7.266686 8.339095 3.662640 4.659946 7.155291 45 H 8.033939 6.786131 7.429894 9.305716 11.177201 46 H 5.498505 4.863226 4.476317 6.057102 9.519909 47 H 9.759721 8.564827 8.809394 10.753048 13.285382 48 H 7.824552 7.156770 6.530041 8.121794 11.946772 41 42 43 44 45 41 H 0.000000 42 H 6.242904 0.000000 43 H 10.485545 7.610398 0.000000 44 H 5.806057 4.167960 9.290783 0.000000 45 H 11.653429 9.142862 2.248909 10.002689 0.000000 46 H 8.511181 8.086810 4.799164 7.546919 4.298550 47 H 13.206601 11.058708 4.699854 11.195307 2.451375 48 H 10.553498 10.223783 6.348142 9.081283 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741624 0.0622691 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1798389080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2845 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1448 724. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000401 -0.000003155 -0.000002121 2 9 0.000000283 -0.000002304 -0.000000770 3 9 -0.000000186 0.000001458 -0.000000251 4 8 -0.000000192 0.000001485 0.000000620 5 7 0.000000097 -0.000001040 0.000002935 6 7 0.000000015 -0.000000233 -0.000001294 7 7 -0.000000217 0.000000341 0.000003815 8 7 -0.000000034 -0.000001029 0.000005254 9 7 -0.000000312 0.000002375 0.000000028 10 6 -0.000000042 0.000000040 0.000000126 11 6 0.000000090 -0.000000341 -0.000001677 12 6 0.000000119 -0.000001339 0.000001323 13 6 -0.000000079 0.000000436 -0.000000091 14 6 -0.000000021 0.000001112 -0.000002864 15 6 0.000000227 -0.000001092 -0.000001706 16 6 0.000000156 -0.000000751 -0.000000459 17 6 -0.000000210 0.000001998 0.000000390 18 6 0.000000186 -0.000001212 -0.000001505 19 6 0.000000058 -0.000000456 -0.000000500 20 6 -0.000000263 0.000002379 0.000000246 21 6 0.000000104 -0.000001892 0.000003773 22 6 0.000000422 -0.000002832 -0.000001840 23 6 -0.000000136 0.000001138 -0.000000198 24 6 0.000000117 -0.000000469 -0.000001123 25 6 -0.000000225 0.000000250 0.000005112 26 6 0.000000180 -0.000001387 -0.000001278 27 6 -0.000000132 0.000001206 -0.000000729 28 6 0.000000087 -0.000000678 -0.000000907 29 6 -0.000000255 0.000001948 -0.000000444 30 6 -0.000000126 0.000001015 -0.000000522 31 6 -0.000000084 0.000001821 -0.000000285 32 1 0.000000234 -0.000001340 -0.000002140 33 1 0.000000116 -0.000001498 0.000001434 34 1 0.000000271 -0.000002497 0.000000866 35 1 -0.000000165 0.000002072 -0.000002440 36 1 -0.000000084 0.000001592 -0.000002919 37 1 0.000000054 0.000000725 -0.000004110 38 1 -0.000000235 0.000001549 0.000001782 39 1 -0.000000370 0.000002956 0.000000649 40 1 0.000000184 -0.000001421 -0.000000849 41 1 -0.000000443 0.000003600 0.000000512 42 1 0.000000231 -0.000003022 0.000003446 43 1 0.000000528 -0.000003833 -0.000001985 44 1 -0.000000352 0.000001213 0.000006071 45 1 0.000000369 -0.000002691 -0.000001566 46 1 -0.000000203 0.000001926 -0.000000641 47 1 0.000000206 -0.000001385 -0.000001048 48 1 -0.000000366 0.000003264 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 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 0.000000022 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= 1.23D-11 DEPred=-7.18D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.08095762D-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: 0.60319 0.39681 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 3.30679 -0.00000 -0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 -0.00000 -0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 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-0.00000 -0.00226 D99 -0.00217 -0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D100 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D102 0.00153 0.00000 0.00000 0.00000 0.00000 0.00153 D103 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D104 -3.14034 0.00000 0.00000 -0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 -0.00000 0.00000 -0.00000 3.14020 D112 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 -0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.211977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712739 2.562054 2 9 0 -3.569343 -1.145702 1.730545 3 9 0 -7.009923 -1.112713 -1.440156 4 8 0 -0.873816 0.292676 -1.257340 5 7 0 -2.132544 2.040587 0.733012 6 7 0 1.550750 -1.017048 0.228924 7 7 0 -1.825358 2.744005 -0.379320 8 7 0 -3.487067 3.761028 0.754707 9 7 0 8.663314 0.924582 -1.671480 10 6 0 -1.561680 -0.208911 -0.138300 11 6 0 -0.886406 -1.561312 0.255637 12 6 0 -1.439511 0.801498 1.027104 13 6 0 -3.038334 -0.457158 -0.476492 14 6 0 -0.805051 -2.512149 -0.941747 15 6 0 0.478815 -1.382261 0.865500 16 6 0 -3.969024 -0.908900 0.460818 17 6 0 -3.519365 -0.240511 -1.770139 18 6 0 2.652605 -0.967584 1.054377 19 6 0 -5.304030 -1.136669 0.169146 20 6 0 -4.850823 -0.454927 -2.114214 21 6 0 -3.124109 2.658681 1.393062 22 6 0 2.404560 -1.314518 2.360301 23 6 0 -5.722125 -0.899991 -1.132110 24 6 0 3.949581 -0.565402 0.490623 25 6 0 -2.667962 3.763303 -0.322882 26 6 0 5.112980 -0.515829 1.274675 27 6 0 4.036570 -0.219726 -0.866587 28 6 0 6.325373 -0.133906 0.724833 29 6 0 5.244002 0.163794 -1.428384 30 6 0 6.398406 0.209075 -0.633937 31 6 0 7.646690 0.603419 -1.205773 32 1 0 -1.526330 -2.011772 1.020296 33 1 0 -0.381733 1.026952 1.184757 34 1 0 -1.860911 0.400215 1.948561 35 1 0 -0.152379 -2.098518 -1.711914 36 1 0 -1.796677 -2.676635 -1.370941 37 1 0 -0.403214 -3.478150 -0.625110 38 1 0 -1.073601 1.247758 -1.313423 39 1 0 -2.815784 0.099165 -2.521707 40 1 0 -5.988856 -1.485947 0.932604 41 1 0 -5.210559 -0.283236 -3.122434 42 1 0 -3.537351 2.281099 2.318014 43 1 0 3.087668 -1.359749 3.196365 44 1 0 -2.682469 4.530202 -1.085308 45 1 0 5.078454 -0.778256 2.326749 46 1 0 3.139402 -0.256273 -1.473928 47 1 0 7.217702 -0.099711 1.340630 48 1 0 5.299192 0.428978 -2.478891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074708 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337300 8.722391 3.130954 4.813511 7 N 5.929278 4.756347 6.548234 2.772249 1.351461 8 N 7.155220 5.003501 6.401663 4.786113 2.189777 9 N 9.352503 12.864593 15.806785 9.567009 11.116546 10 C 3.860816 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671457 2.970286 6.386006 2.407820 1.449870 13 C 5.017455 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080396 6.380226 2.823362 5.029360 15 C 1.749877 4.146305 7.840275 3.023487 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261115 9.980391 4.400901 5.661273 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958106 3.845186 6.111472 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139858 5.872828 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642537 11.141732 5.201618 6.621342 25 C 7.071430 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717069 12.437499 6.550306 7.702355 27 C 4.977345 8.090269 11.097362 4.952488 6.762078 28 C 6.077177 9.997029 13.545308 7.479258 8.732974 29 C 6.294781 9.453500 12.320240 6.121565 7.912485 30 C 6.766916 10.333548 13.497422 7.299372 8.831766 31 C 8.191442 11.725220 14.758603 8.526326 10.072624 32 H 2.767058 2.329900 6.077165 3.305130 4.107510 33 H 3.269236 3.896045 7.443201 2.597141 2.072888 34 H 3.415779 2.314331 6.347022 3.356147 2.059651 35 H 4.385577 4.943078 6.933367 2.538684 5.199125 36 H 4.784623 3.886556 5.443215 3.111492 5.176061 37 H 3.822159 4.584081 7.064574 3.852312 5.940668 38 H 5.207321 4.606856 6.389665 0.977365 2.436767 39 H 6.469601 4.494351 4.497689 2.325362 3.850861 40 H 6.938578 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453329 42 H 5.865805 3.476939 6.140079 4.881742 2.131563 43 H 2.446002 6.819842 11.113943 6.185415 6.699329 44 H 8.004512 6.397770 7.120061 4.610580 3.131596 45 H 4.432606 8.676109 12.666109 7.030086 7.904705 46 H 4.910273 7.487790 10.185452 4.056374 6.159510 47 H 6.775012 10.844652 14.532181 8.507413 9.611305 48 H 7.118726 9.942327 12.448698 6.294187 8.254956 6 7 8 9 10 6 N 0.000000 7 N 5.090539 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613806 10.723442 12.710766 0.000000 10 C 3.236535 2.974446 4.501665 10.401248 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589688 2.429041 3.609086 10.457753 1.547261 13 C 4.676620 3.424646 4.417047 11.843385 1.535092 14 C 3.025821 5.383726 7.030214 10.099186 2.554001 15 C 1.299097 4.887214 6.495684 8.873772 2.558903 16 C 5.525701 4.317969 4.703922 12.941574 2.577641 17 C 5.505027 3.702887 4.731618 12.238662 2.548810 18 C 1.377645 5.990286 7.755329 6.865801 4.445026 19 C 6.856084 5.240382 5.256583 14.238095 3.867873 20 C 6.840059 4.732490 5.278713 13.591577 3.844895 21 C 6.059744 2.198949 1.324540 12.302108 3.606846 22 C 2.315221 6.470652 7.940426 7.774371 4.816267 23 C 7.400055 5.387968 5.502787 14.510715 4.332961 24 C 2.454967 6.712592 8.607640 5.395741 5.558473 25 C 6.399514 1.323683 1.353564 11.759034 4.127519 26 C 3.746239 7.842369 9.618871 4.833166 6.829479 27 C 2.831108 6.586603 8.664878 4.833638 5.645434 28 C 4.880870 8.714123 10.557243 3.511223 7.934496 29 C 4.216773 7.598281 9.692138 3.511351 6.936897 30 C 5.074217 8.609355 10.595625 2.591960 7.986447 31 C 6.468753 9.746016 11.737739 1.163423 9.305561 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970866 2.734714 4.159712 9.485856 2.161044 34 H 4.074950 3.303581 3.919787 11.141767 2.194438 35 H 2.799478 5.293836 7.179042 9.319722 2.834256 36 H 4.064364 5.510669 6.987081 11.066639 2.768445 37 H 3.256435 6.387341 7.988726 10.133157 3.502421 38 H 3.794126 1.917405 4.051975 9.748854 1.934172 39 H 5.280011 3.544847 4.959309 11.540099 2.710778 40 H 7.586875 6.078516 5.815611 15.075742 4.730490 41 H 7.581911 5.305511 5.861632 14.001730 4.714329 42 H 6.413333 3.228129 2.153288 12.907844 4.017076 43 H 3.359356 7.332405 8.683962 7.746091 5.836168 44 H 7.100657 2.103225 2.150503 11.919349 4.961067 45 H 4.111276 8.209248 9.820619 5.633535 7.105772 46 H 2.449959 5.903277 8.063226 5.652172 4.887363 47 H 5.847371 9.634411 11.394766 3.494535 8.903747 48 H 4.845004 7.779894 9.937658 3.494976 7.277144 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458229 5.915309 4.280838 2.221035 19 C 4.438828 4.407617 2.451930 4.833926 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439540 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585566 7.055351 5.333669 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688182 8.337503 6.627285 4.732190 27 C 5.224456 5.883573 7.089628 5.357438 4.124226 28 C 7.366640 7.826862 9.445987 7.699121 5.980001 29 C 6.587399 7.148807 8.359950 6.632385 5.509919 30 C 7.549444 8.033864 9.461539 7.706464 6.310485 31 C 8.923874 9.358634 10.762268 9.011570 7.720851 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828833 4.236813 3.134415 35 H 2.167635 4.191542 3.542466 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751626 39 H 3.767402 3.870588 2.131180 3.654898 4.951986 40 H 5.147713 5.092923 3.427759 5.606970 6.468849 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944152 6.408333 5.626686 43 H 4.947907 5.465532 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982592 45 H 6.362566 6.831440 8.593225 6.950185 4.863821 46 H 4.571833 5.323578 6.260963 4.575030 3.717459 47 H 8.306026 8.709639 10.421899 8.682953 6.876285 48 H 7.049859 7.605320 8.620277 6.948008 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308989 6.828976 4.544745 4.997707 22 C 6.662967 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810362 1.470278 9.276799 9.178479 25 C 4.912885 4.341655 7.251659 5.585756 5.076142 26 C 9.126865 9.157733 2.511187 10.493890 10.524526 27 C 8.144109 7.609796 2.482893 9.442475 8.977619 28 C 10.326903 10.156530 3.780587 11.685774 11.535622 29 C 9.465707 8.779343 3.762906 10.747292 10.136995 30 C 10.484845 9.992760 4.273870 11.806904 11.365618 31 C 11.831714 11.212114 5.702387 13.139233 12.575102 32 H 2.737901 3.859545 4.307549 3.970048 4.827129 33 H 4.140081 4.492505 3.633508 5.471903 5.749081 34 H 2.893320 4.121860 4.800235 4.169340 5.116344 35 H 4.550026 3.846059 4.098697 5.568038 4.993857 36 H 3.346539 3.010268 5.347815 4.128546 3.849188 37 H 4.527172 4.637219 4.296702 5.489205 5.580191 38 H 4.022758 2.899189 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716398 4.803315 7.103961 4.406804 5.371749 43 H 7.581780 8.340968 2.220628 8.923812 9.593779 44 H 5.799100 4.891737 7.954050 6.368647 5.532803 45 H 9.238811 9.539190 2.745819 10.610357 10.881968 46 H 7.395870 6.665371 2.671191 8.646753 8.018299 47 H 11.250409 11.179504 4.655670 12.619090 12.558321 48 H 9.814868 8.872287 4.630204 11.040455 10.194953 21 22 23 24 25 21 C 0.000000 22 C 6.876629 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825995 2.538496 9.812599 0.000000 25 C 2.091106 7.662520 5.632856 7.949299 0.000000 26 C 8.828429 3.025232 11.105841 1.403814 9.022540 27 C 8.041553 3.778205 9.785980 1.403238 7.817346 28 C 9.876121 4.409237 12.213817 2.425990 9.857283 29 C 9.176617 4.960038 11.021586 2.426899 8.762293 30 C 10.039302 5.218966 12.181358 2.803782 9.743117 31 C 11.268902 6.623843 13.453285 4.232318 10.823882 32 H 4.950251 4.211136 4.844957 5.688422 6.038125 33 H 3.197898 3.824633 6.131946 4.666658 3.871360 34 H 2.646680 4.615634 5.107841 6.067933 4.137770 35 H 6.411162 4.871912 5.726666 4.901805 6.528286 36 H 6.153648 5.781688 4.315397 6.398610 6.582581 37 H 7.009777 4.634390 5.932518 5.354978 7.593357 38 H 3.677002 5.670900 5.123913 5.636886 3.138650 39 H 4.687387 7.285910 3.372849 7.435451 4.275814 40 H 5.059321 8.515699 2.162760 9.990759 6.337129 41 H 5.779088 9.440019 2.145572 9.850988 5.538662 42 H 1.081144 6.945254 5.176478 8.215599 3.150730 43 H 7.614844 1.080596 9.826471 2.948716 8.471012 44 H 3.136871 8.480025 6.223238 8.510747 1.081498 45 H 8.942390 2.727346 11.341562 2.165877 9.362332 46 H 7.479850 4.044896 8.891450 2.147419 7.155933 47 H 10.703482 5.067724 13.198258 3.408812 10.743208 48 H 9.534966 5.902241 11.182549 3.410022 8.901777 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707901 5.028283 6.822345 6.262783 7.067309 34 H 7.066004 6.564272 8.294458 7.870161 8.655758 35 H 6.256887 4.668162 7.194352 5.858275 7.028500 36 H 7.707900 6.349610 8.765011 7.592266 8.719511 37 H 6.543159 5.512470 7.634146 6.767574 7.736779 38 H 6.934138 5.335449 7.797967 6.410951 7.574394 39 H 8.812266 7.056619 9.703354 8.133860 9.406224 40 H 11.149390 10.263994 12.389971 11.596249 12.600452 41 H 11.223374 9.518523 12.161475 10.600353 11.882889 42 H 9.150934 8.588370 10.278316 9.779092 10.570079 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581282 8.231351 10.303966 9.056057 10.066686 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387467 3.251307 0.000000 34 H 10.019261 2.606013 1.778809 0.000000 35 H 8.269349 3.059450 4.267537 4.749929 0.000000 36 H 9.998160 2.496627 4.717013 4.526613 1.776005 37 H 9.044188 2.473664 4.855103 4.877538 1.774104 38 H 8.744726 4.034321 2.601602 3.461029 3.493567 39 H 10.556956 4.320247 4.530260 4.581015 3.546731 40 H 13.959449 4.494254 6.149639 4.650774 6.436861 41 H 13.029528 5.807202 6.601973 6.115737 5.556077 42 H 11.845441 4.914979 3.579815 2.546502 6.846853 43 H 6.634571 5.142897 4.666869 5.398419 5.927469 44 H 11.051048 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863154 7.048873 6.739103 46 H 4.596371 5.574225 4.594961 6.094878 3.779726 47 H 2.676302 8.956377 7.684080 9.112668 8.223829 48 H 2.676193 8.049181 6.786221 8.418445 6.057732 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990866 4.822593 0.000000 39 H 3.172996 4.713253 2.411310 0.000000 40 H 4.929343 6.131455 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420083 7.187054 4.508347 5.357648 4.703176 43 H 6.815519 5.592633 6.667341 8.347186 9.355417 44 H 7.266685 8.339094 3.662640 4.659946 7.155292 45 H 8.033939 6.786131 7.429896 9.305718 11.177200 46 H 5.498512 4.863241 4.476300 6.057096 9.519904 47 H 9.759723 8.564832 8.809391 10.753048 13.285379 48 H 7.824559 7.156786 6.530023 8.121788 11.946767 41 42 43 44 45 41 H 0.000000 42 H 6.242910 0.000000 43 H 10.485546 7.610398 0.000000 44 H 5.806058 4.167960 9.290788 0.000000 45 H 11.653430 9.142856 2.248910 10.002689 0.000000 46 H 8.511178 8.086786 4.799164 7.546890 4.298550 47 H 13.206600 11.058693 4.699855 11.195296 2.451375 48 H 10.553495 10.223753 6.348142 9.081245 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1800743086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3438 3143. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2623 2174. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003142 -0.000002089 2 9 0.000000297 -0.000002306 -0.000000783 3 9 -0.000000159 0.000001455 -0.000000251 4 8 -0.000000195 0.000001497 0.000000604 5 7 0.000000038 -0.000001022 0.000002884 6 7 0.000000072 -0.000000265 -0.000001364 7 7 -0.000000164 0.000000364 0.000003781 8 7 -0.000000069 -0.000001088 0.000005203 9 7 -0.000000261 0.000002394 0.000000007 10 6 -0.000000016 0.000000096 0.000000063 11 6 0.000000111 -0.000000392 -0.000001666 12 6 0.000000109 -0.000001343 0.000001303 13 6 -0.000000049 0.000000438 -0.000000000 14 6 -0.000000039 0.000001095 -0.000002859 15 6 0.000000182 -0.000001052 -0.000001659 16 6 0.000000112 -0.000000749 -0.000000438 17 6 -0.000000247 0.000002012 0.000000322 18 6 0.000000180 -0.000001211 -0.000001460 19 6 0.000000067 -0.000000459 -0.000000517 20 6 -0.000000279 0.000002380 0.000000250 21 6 0.000000092 -0.000001867 0.000003855 22 6 0.000000390 -0.000002826 -0.000001839 23 6 -0.000000126 0.000001130 -0.000000180 24 6 0.000000091 -0.000000465 -0.000001144 25 6 -0.000000203 0.000000265 0.000005159 26 6 0.000000219 -0.000001375 -0.000001244 27 6 -0.000000114 0.000001206 -0.000000731 28 6 0.000000118 -0.000000645 -0.000000979 29 6 -0.000000180 0.000001950 -0.000000435 30 6 -0.000000085 0.000001016 -0.000000545 31 6 -0.000000263 0.000001752 -0.000000209 32 1 0.000000227 -0.000001345 -0.000002146 33 1 0.000000129 -0.000001500 0.000001437 34 1 0.000000258 -0.000002504 0.000000882 35 1 -0.000000157 0.000002076 -0.000002448 36 1 -0.000000085 0.000001586 -0.000002922 37 1 0.000000053 0.000000729 -0.000004108 38 1 -0.000000239 0.000001541 0.000001814 39 1 -0.000000375 0.000002966 0.000000643 40 1 0.000000193 -0.000001424 -0.000000856 41 1 -0.000000437 0.000003604 0.000000517 42 1 0.000000229 -0.000003034 0.000003437 43 1 0.000000511 -0.000003831 -0.000001998 44 1 -0.000000341 0.000001194 0.000006084 45 1 0.000000359 -0.000002674 -0.000001570 46 1 -0.000000203 0.000001916 -0.000000653 47 1 0.000000187 -0.000001374 -0.000001041 48 1 -0.000000376 0.000003234 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 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= 7.73D-12 DEPred=-3.21D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.10691426D-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: 0.59979 0.40021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 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 3.30679 0.00000 0.00000 0.00000 0.00000 3.30679 R2 3.23507 0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 -0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 2.50302 0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 0.00000 2.19855 R16 2.95195 0.00000 0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89346 0.00000 -0.00000 -0.00000 -0.00000 2.89346 R20 2.84579 -0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05944 0.00000 0.00000 -0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 -0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00000 0.00000 -0.00000 2.59611 R33 2.77842 0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 0.00000 -0.00000 0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65282 0.00000 0.00000 -0.00000 0.00000 2.65282 R41 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 -0.00000 -0.00000 0.00000 -0.00000 2.05009 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 0.00000 -0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69954 -0.00000 -0.00000 0.00000 -0.00000 2.69954 A1 1.56325 -0.00000 -0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 -0.00000 -0.00000 0.00000 0.00000 1.86948 A3 2.09800 0.00000 -0.00000 0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 0.00000 1.91032 A5 2.27449 -0.00000 -0.00000 0.00000 -0.00000 2.27449 A6 1.95675 0.00000 -0.00000 0.00000 0.00000 1.95675 A7 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A8 1.79185 -0.00000 0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 A16 1.97261 -0.00000 -0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 -0.00000 -0.00000 0.00000 -0.00000 1.85444 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 -0.00000 0.00000 0.00000 1.89857 A20 1.87145 0.00000 0.00000 0.00000 0.00000 1.87145 A21 1.94719 0.00000 -0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 -0.00000 -0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 -0.00000 -0.00000 0.00000 -0.00000 1.87691 A24 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A25 1.94536 -0.00000 0.00000 0.00000 0.00000 1.94536 A26 1.90521 0.00000 -0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 -0.00000 0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 0.00000 2.10612 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 0.00000 -0.00000 0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 -0.00000 0.00000 1.89929 A34 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 -0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05677 0.00000 0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 -0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 0.00000 0.00000 0.00000 2.07786 A47 2.20538 0.00000 -0.00000 -0.00000 -0.00000 2.20538 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 -0.00000 0.00000 0.00000 2.11035 A50 2.12413 0.00000 0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 -0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.647673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712728 2.562057 2 9 0 -3.569345 -1.145706 1.730542 3 9 0 -7.009920 -1.112718 -1.440164 4 8 0 -0.873815 0.292682 -1.257336 5 7 0 -2.132550 2.040587 0.733017 6 7 0 1.550751 -1.017046 0.228924 7 7 0 -1.825363 2.744009 -0.379313 8 7 0 -3.487078 3.761025 0.754712 9 7 0 8.663319 0.924565 -1.671487 10 6 0 -1.561680 -0.208908 -0.138297 11 6 0 -0.886405 -1.561309 0.255638 12 6 0 -1.439516 0.801500 1.027108 13 6 0 -3.038334 -0.457157 -0.476492 14 6 0 -0.805048 -2.512144 -0.941746 15 6 0 0.478816 -1.382256 0.865501 16 6 0 -3.969024 -0.908903 0.460816 17 6 0 -3.519363 -0.240508 -1.770140 18 6 0 2.652606 -0.967579 1.054378 19 6 0 -5.304029 -1.136674 0.169141 20 6 0 -4.850820 -0.454926 -2.114217 21 6 0 -3.124119 2.658677 1.393066 22 6 0 2.404560 -1.314508 2.360302 23 6 0 -5.722123 -0.899994 -1.132115 24 6 0 3.949583 -0.565401 0.490622 25 6 0 -2.667970 3.763304 -0.322875 26 6 0 5.112982 -0.515826 1.274674 27 6 0 4.036573 -0.219732 -0.866590 28 6 0 6.325375 -0.133908 0.724831 29 6 0 5.244006 0.163784 -1.428388 30 6 0 6.398410 0.209067 -0.633941 31 6 0 7.646695 0.603406 -1.205779 32 1 0 -1.526328 -2.011770 1.020297 33 1 0 -0.381739 1.026956 1.184763 34 1 0 -1.860916 0.400214 1.948563 35 1 0 -0.152378 -2.098512 -1.711913 36 1 0 -1.796674 -2.676632 -1.370940 37 1 0 -0.403209 -3.478145 -0.625110 38 1 0 -1.073601 1.247764 -1.313417 39 1 0 -2.815781 0.099171 -2.521705 40 1 0 -5.988855 -1.485955 0.932597 41 1 0 -5.210555 -0.283234 -3.122438 42 1 0 -3.537363 2.281092 2.318015 43 1 0 3.087669 -1.359737 3.196367 44 1 0 -2.682476 4.530205 -1.085300 45 1 0 5.078455 -0.778249 2.326749 46 1 0 3.139405 -0.256279 -1.473931 47 1 0 7.217705 -0.099711 1.340628 48 1 0 5.299196 0.428963 -2.478896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610018 4.273436 6.297647 0.000000 5 N 5.074703 3.634818 6.201192 2.932761 0.000000 6 N 2.562362 5.337302 8.722391 3.130955 4.813517 7 N 5.929272 4.756348 6.548235 2.772250 1.351461 8 N 7.155215 5.003501 6.401661 4.786113 2.189777 9 N 9.352503 12.864598 15.806786 9.567013 11.116562 10 C 3.860814 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671452 2.970287 6.386006 2.407820 1.449870 13 C 5.017454 2.372146 4.139073 2.420148 2.919261 14 C 3.916591 4.080394 6.380224 2.823363 5.029360 15 C 1.749877 4.146306 7.840275 3.023485 4.307278 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259294 3.616166 3.612980 2.747032 3.659568 18 C 2.537943 6.261118 9.980392 4.400900 5.661277 19 C 6.536952 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660828 21 C 5.958102 3.845185 6.111470 4.205523 1.341979 22 C 1.711924 6.009379 10.154640 5.139855 5.872827 23 C 7.497998 3.590214 1.341107 4.994421 5.001076 24 C 3.979020 7.642541 11.141733 5.201618 6.621350 25 C 7.071424 5.396979 6.623931 4.017142 2.090296 26 C 4.702049 8.717073 12.437499 6.550306 7.702362 27 C 4.977345 8.090273 11.097362 4.952491 6.762091 28 C 6.077177 9.997033 13.545308 7.479259 8.732984 29 C 6.294781 9.453505 12.320240 6.121569 7.912499 30 C 6.766916 10.333553 13.497423 7.299375 8.831779 31 C 8.191442 11.725225 14.758604 8.526330 10.072639 32 H 2.767059 2.329900 6.077167 3.305130 4.107510 33 H 3.269230 3.896045 7.443201 2.597141 2.072888 34 H 3.415776 2.314332 6.347022 3.356147 2.059651 35 H 4.385580 4.943076 6.933363 2.538685 5.199126 36 H 4.784625 3.886552 5.443212 3.111495 5.176061 37 H 3.822163 4.584079 7.064573 3.852313 5.940668 38 H 5.207316 4.606856 6.389665 0.977365 2.436767 39 H 6.469600 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361064 5.195079 2.599193 4.755796 5.453328 42 H 5.865802 3.476938 6.140075 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185411 6.699327 44 H 8.004506 6.397771 7.120062 4.610580 3.131596 45 H 4.432606 8.676112 12.666109 7.030084 7.904709 46 H 4.910273 7.487794 10.185452 4.056379 6.159524 47 H 6.775012 10.844656 14.532182 8.507413 9.611313 48 H 7.118726 9.942332 12.448698 6.294192 8.254973 6 7 8 9 10 6 N 0.000000 7 N 5.090543 0.000000 8 N 6.963199 2.254247 0.000000 9 N 7.613806 10.723457 12.710787 0.000000 10 C 3.236537 2.974447 4.501665 10.401252 0.000000 11 C 2.497332 4.452029 5.944729 10.054383 1.562104 12 C 3.589694 2.429041 3.609086 10.457764 1.547261 13 C 4.676621 3.424647 4.417046 11.843388 1.535092 14 C 3.025818 5.383727 7.030214 10.099182 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558902 16 C 5.525703 4.317970 4.703921 12.941577 2.577641 17 C 5.505027 3.702888 4.731615 12.238663 2.548810 18 C 1.377645 5.990289 7.755335 6.865801 4.445027 19 C 6.856085 5.240383 5.256582 14.238098 3.867873 20 C 6.840058 4.732490 5.278710 13.591577 3.844895 21 C 6.059751 2.198949 1.324540 12.302127 3.606845 22 C 2.315221 6.470649 7.940426 7.774371 4.816266 23 C 7.400056 5.387969 5.502784 14.510716 4.332961 24 C 2.454967 6.712599 8.607650 5.395741 5.558476 25 C 6.399519 1.323683 1.353564 11.759052 4.127519 26 C 3.746239 7.842374 9.618880 4.833165 6.829481 27 C 2.831108 6.586615 8.664893 4.833638 5.645438 28 C 4.880870 8.714131 10.557255 3.511223 7.934498 29 C 4.216773 7.598295 9.692156 3.511351 6.936901 30 C 5.074217 8.609367 10.595642 2.591960 7.986451 31 C 6.468753 9.746030 11.737758 1.163423 9.305565 32 H 3.329288 4.966464 6.102478 10.940597 2.143339 33 H 2.970873 2.734713 4.159713 9.485869 2.161044 34 H 4.074955 3.303581 3.919787 11.141779 2.194438 35 H 2.799476 5.293837 7.179041 9.319718 2.834256 36 H 4.064363 5.510671 6.987080 11.066635 2.768446 37 H 3.256431 6.387342 7.988725 10.133149 3.502421 38 H 3.794128 1.917405 4.051975 9.748861 1.934172 39 H 5.280010 3.544847 4.959306 11.540100 2.710778 40 H 7.586876 6.078517 5.815610 15.075745 4.730490 41 H 7.581910 5.305512 5.861628 14.001729 4.714329 42 H 6.413339 3.228129 2.153288 12.907863 4.017075 43 H 3.359356 7.332401 8.683961 7.746091 5.836167 44 H 7.100661 2.103225 2.150503 11.919368 4.961067 45 H 4.111276 8.209250 9.820625 5.633535 7.105773 46 H 2.449959 5.903290 8.063241 5.652172 4.887368 47 H 5.847371 9.634418 11.394778 3.494535 8.903749 48 H 4.845005 7.779911 9.937679 3.494976 7.277150 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814224 4.491226 17 C 3.575019 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458233 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833924 5.829796 20 C 4.749408 4.804532 2.442796 4.687761 6.176057 21 C 4.910131 2.533954 3.634698 6.129179 5.439541 22 C 3.914202 4.586046 6.197382 4.758092 2.438752 23 C 5.074186 5.089013 2.797976 5.178117 6.532586 24 C 4.943059 5.585573 7.055353 5.333667 3.585249 25 C 5.644480 3.479058 4.239465 6.575313 6.147462 26 C 6.174473 6.688188 8.337504 6.627283 4.732190 27 C 5.224456 5.883584 7.089630 5.357434 4.124226 28 C 7.366640 7.826870 9.445989 7.699118 5.980001 29 C 6.587399 7.148818 8.359953 6.632380 5.509919 30 C 7.549444 8.033874 9.461541 7.706461 6.310485 31 C 8.923873 9.358645 10.762271 9.011566 7.720851 32 H 1.094130 2.814617 2.635026 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150477 2.578136 34 H 2.768256 1.089811 2.828832 4.236812 3.134417 35 H 2.167635 4.191543 3.542464 1.090975 2.748544 36 H 2.172163 4.239764 2.695890 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787766 3.751625 39 H 3.767403 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606968 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103432 2.873430 3.944149 6.408331 5.626687 43 H 4.947907 5.465531 7.199476 5.797005 3.498508 44 H 6.490803 4.462114 5.036969 7.289720 6.982591 45 H 6.362566 6.831443 8.593225 6.950184 4.863821 46 H 4.571833 5.323590 6.260966 4.575025 3.717459 47 H 8.306026 8.709646 10.421901 8.682950 6.876285 48 H 7.049859 7.605332 8.620280 6.948002 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648439 6.826400 0.000000 19 C 1.385349 2.783695 8.007514 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782934 4.308986 6.828982 4.544743 4.997705 22 C 6.662968 7.301157 1.373800 8.015932 8.567423 23 C 2.368726 2.386241 8.655715 1.387114 1.386282 24 C 7.926110 7.810362 1.470278 9.276801 9.178479 25 C 4.912885 4.341654 7.251663 5.585756 5.076141 26 C 9.126868 9.157733 2.511187 10.493892 10.524526 27 C 8.144112 7.609797 2.482893 9.442477 8.977619 28 C 10.326906 10.156531 3.780587 11.685776 11.535622 29 C 9.465710 8.779344 3.762906 10.747294 10.136995 30 C 10.484848 9.992761 4.273870 11.806906 11.365618 31 C 11.831718 11.212116 5.702387 13.139236 12.575102 32 H 2.737901 3.859547 4.307549 3.970049 4.827131 33 H 4.140081 4.492505 3.633513 5.471903 5.749081 34 H 2.893320 4.121860 4.800240 4.169340 5.116344 35 H 4.550023 3.846057 4.098696 5.568034 4.993854 36 H 3.346535 3.010269 5.347814 4.128542 3.849188 37 H 4.527171 4.637219 4.296699 5.489203 5.580191 38 H 4.022759 2.899190 4.939516 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657851 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716395 4.803312 7.103968 4.406801 5.371745 43 H 7.581781 8.340967 2.220628 8.923813 9.593778 44 H 5.799101 4.891737 7.954052 6.368648 5.532803 45 H 9.238813 9.539190 2.745819 10.610359 10.881968 46 H 7.395873 6.665372 2.671191 8.646754 8.018299 47 H 11.250412 11.179505 4.655670 12.619092 12.558321 48 H 9.814871 8.872289 4.630204 11.040457 10.194954 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078416 8.855042 0.000000 24 C 7.826004 2.538496 9.812600 0.000000 25 C 2.091106 7.662518 5.632856 7.949307 0.000000 26 C 8.828438 3.025232 11.105841 1.403814 9.022546 27 C 8.041567 3.778205 9.785980 1.403238 7.817359 28 C 9.876133 4.409237 12.213818 2.425990 9.857293 29 C 9.176633 4.960038 11.021587 2.426899 8.762309 30 C 10.039317 5.218966 12.181359 2.803782 9.743131 31 C 11.268920 6.623843 13.453286 4.232318 10.823899 32 H 4.950250 4.211136 4.844958 5.688421 6.038124 33 H 3.197898 3.824632 6.131946 4.666667 3.871360 34 H 2.646680 4.615635 5.107841 6.067941 4.137770 35 H 6.411161 4.871913 5.726663 4.901803 6.528286 36 H 6.153646 5.781688 4.315394 6.398607 6.582581 37 H 7.009776 4.634391 5.932517 5.354973 7.593357 38 H 3.677002 5.670896 5.123913 5.636888 3.138650 39 H 4.687385 7.285908 3.372849 7.435451 4.275813 40 H 5.059320 8.515701 2.162760 9.990761 6.337129 41 H 5.779085 9.440018 2.145572 9.850987 5.538661 42 H 1.081144 6.945256 5.176474 8.215610 3.150730 43 H 7.614844 1.080596 9.826472 2.948716 8.471009 44 H 3.136871 8.480023 6.223239 8.510754 1.081498 45 H 8.942396 2.727345 11.341563 2.165877 9.362335 46 H 7.479864 4.044896 8.891450 2.147419 7.155948 47 H 10.703493 5.067724 13.198259 3.408812 10.743216 48 H 9.534985 5.902241 11.182549 3.410022 8.901797 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810506 6.141467 8.078546 7.521071 8.394646 33 H 5.707908 5.028296 6.822354 6.262797 7.067322 34 H 7.066011 6.564282 8.294466 7.870173 8.655769 35 H 6.256885 4.668158 7.194350 5.858270 7.028496 36 H 7.707899 6.349606 8.765009 7.592262 8.719508 37 H 6.543155 5.512462 7.634141 6.767566 7.736771 38 H 6.934139 5.335455 7.797970 6.410959 7.574400 39 H 8.812265 7.056619 9.703354 8.133861 9.406224 40 H 11.149392 10.263996 12.389974 11.596252 12.600455 41 H 11.223373 9.518522 12.161474 10.600352 11.882888 42 H 9.150944 8.588384 10.278330 9.779109 10.570095 43 H 2.916673 4.325234 4.253691 5.325342 5.300322 44 H 9.581288 8.231364 10.303976 9.056073 10.066700 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387480 3.251306 0.000000 34 H 10.019273 2.606012 1.778809 0.000000 35 H 8.269345 3.059450 4.267539 4.749929 0.000000 36 H 9.998157 2.496627 4.717014 4.526612 1.776005 37 H 9.044180 2.473664 4.855104 4.877538 1.774104 38 H 8.744733 4.034321 2.601602 3.461029 3.493568 39 H 10.556956 4.320248 4.530260 4.581015 3.546730 40 H 13.959452 4.494255 6.149639 4.650774 6.436857 41 H 13.029527 5.807204 6.601972 6.115737 5.556075 42 H 11.845459 4.914977 3.579816 2.546502 6.846852 43 H 6.634571 5.142897 4.666866 5.398419 5.927471 44 H 11.051065 6.969050 4.766480 5.190001 7.122775 45 H 4.580784 6.844819 5.863157 7.048877 6.739103 46 H 4.596370 5.574225 4.594975 6.094888 3.779721 47 H 2.676302 8.956377 7.684088 9.112676 8.223827 48 H 2.676193 8.049180 6.786237 8.418458 6.057726 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990868 4.822594 0.000000 39 H 3.172999 4.713255 2.411311 0.000000 40 H 4.929339 6.131453 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420079 7.187052 4.508346 5.357645 4.703173 43 H 6.815520 5.592635 6.667337 8.347185 9.355419 44 H 7.266686 8.339094 3.662640 4.659945 7.155293 45 H 8.033938 6.786130 7.429895 9.305716 11.177203 46 H 5.498508 4.863233 4.476308 6.057097 9.519906 47 H 9.759720 8.564827 8.809393 10.753047 13.285382 48 H 7.824555 7.156776 6.530032 8.121789 11.946769 41 42 43 44 45 41 H 0.000000 42 H 6.242906 0.000000 43 H 10.485545 7.610399 0.000000 44 H 5.806058 4.167960 9.290784 0.000000 45 H 11.653429 9.142864 2.248909 10.002691 0.000000 46 H 8.511177 8.086800 4.799164 7.546905 4.298550 47 H 13.206599 11.058706 4.699854 11.195304 2.451375 48 H 10.553494 10.223772 6.348142 9.081266 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741623 0.0622692 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1799023232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2255 2141. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3555. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1632 994. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 2 cycles NFock= 2 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 0.000000435 -0.000003152 -0.000002117 2 9 0.000000301 -0.000002303 -0.000000770 3 9 -0.000000164 0.000001460 -0.000000247 4 8 -0.000000193 0.000001487 0.000000592 5 7 0.000000000 -0.000000995 0.000002947 6 7 0.000000048 -0.000000241 -0.000001367 7 7 -0.000000163 0.000000355 0.000003733 8 7 -0.000000036 -0.000001109 0.000005264 9 7 -0.000000236 0.000002406 -0.000000005 10 6 -0.000000018 0.000000064 0.000000101 11 6 0.000000095 -0.000000360 -0.000001679 12 6 0.000000111 -0.000001357 0.000001311 13 6 -0.000000056 0.000000441 -0.000000030 14 6 -0.000000030 0.000001103 -0.000002862 15 6 0.000000185 -0.000001078 -0.000001649 16 6 0.000000104 -0.000000749 -0.000000456 17 6 -0.000000230 0.000002001 0.000000347 18 6 0.000000177 -0.000001212 -0.000001445 19 6 0.000000069 -0.000000452 -0.000000518 20 6 -0.000000284 0.000002377 0.000000249 21 6 0.000000090 -0.000001874 0.000003845 22 6 0.000000394 -0.000002847 -0.000001822 23 6 -0.000000127 0.000001135 -0.000000170 24 6 0.000000095 -0.000000466 -0.000001151 25 6 -0.000000205 0.000000261 0.000005124 26 6 0.000000259 -0.000001378 -0.000001239 27 6 -0.000000094 0.000001223 -0.000000784 28 6 0.000000126 -0.000000620 -0.000001087 29 6 -0.000000099 0.000001957 -0.000000359 30 6 -0.000000018 0.000001049 -0.000000575 31 6 -0.000000438 0.000001698 -0.000000128 32 1 0.000000230 -0.000001346 -0.000002142 33 1 0.000000123 -0.000001498 0.000001433 34 1 0.000000264 -0.000002495 0.000000868 35 1 -0.000000162 0.000002074 -0.000002442 36 1 -0.000000087 0.000001588 -0.000002922 37 1 0.000000053 0.000000726 -0.000004107 38 1 -0.000000240 0.000001549 0.000001806 39 1 -0.000000367 0.000002957 0.000000637 40 1 0.000000194 -0.000001417 -0.000000856 41 1 -0.000000439 0.000003602 0.000000510 42 1 0.000000243 -0.000003016 0.000003425 43 1 0.000000519 -0.000003835 -0.000001998 44 1 -0.000000344 0.000001200 0.000006073 45 1 0.000000356 -0.000002687 -0.000001557 46 1 -0.000000216 0.000001916 -0.000000646 47 1 0.000000168 -0.000001384 -0.000001039 48 1 -0.000000392 0.000003241 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 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 0.000000021 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 DE= 1.59D-11 DEPred=-1.65D-12 R=-9.66D+00 Trust test=-9.66D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.74453394D-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= 5.24893236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003001 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 3.30679 -0.00000 0.00000 -0.00000 -0.00000 3.30679 R2 3.23507 -0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 0.00000 0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 0.00000 0.00000 0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R8 2.73986 -0.00000 0.00000 0.00000 0.00000 2.73986 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 0.00000 0.00000 0.00000 2.50140 R13 2.50302 -0.00000 0.00000 -0.00000 -0.00000 2.50302 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 0.00000 0.00000 2.19855 R16 2.95195 -0.00000 0.00000 -0.00000 -0.00000 2.95195 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 -0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 -0.00000 0.00000 -0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 0.00000 0.00000 2.59611 R33 2.77842 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 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1.86948 A3 2.09800 -0.00000 0.00000 -0.00000 -0.00000 2.09800 A4 1.91032 0.00000 0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 -0.00000 -0.00000 1.95675 A7 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 0.00000 0.00000 0.00000 0.00000 1.79185 A9 1.87347 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90856 0.00000 0.00000 -0.00000 -0.00000 1.90856 A14 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A15 1.94270 -0.00000 0.00000 -0.00000 -0.00000 1.94270 A16 1.97261 -0.00000 0.00000 0.00000 0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 -0.00000 0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 0.00000 -0.00000 -0.00000 1.87145 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94719 A22 1.89186 0.00000 0.00000 0.00000 0.00000 1.89186 A23 1.87691 -0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 -0.00000 0.00000 -0.00000 -0.00000 1.89628 A25 1.94536 0.00000 0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A27 2.14804 -0.00000 0.00000 -0.00000 -0.00000 2.14804 A28 2.10612 0.00000 0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A33 1.89929 0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A35 1.89049 -0.00000 0.00000 0.00000 0.00000 1.89049 A36 1.98168 0.00000 0.00000 0.00000 0.00000 1.98168 A37 2.10789 -0.00000 0.00000 -0.00000 -0.00000 2.10789 A38 2.19324 0.00000 0.00000 0.00000 0.00000 2.19324 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04182 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A59 2.25481 0.00000 0.00000 -0.00000 -0.00000 2.25481 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08487 0.00000 0.00000 0.00000 0.00000 2.08487 A62 2.12931 -0.00000 0.00000 0.00000 0.00000 2.12931 A63 2.12535 0.00000 0.00000 0.00000 0.00000 2.12535 A64 2.08625 0.00000 0.00000 -0.00000 -0.00000 2.08625 A65 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12296 -0.00000 0.00000 -0.00000 -0.00000 2.12296 A68 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A69 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A70 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A71 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 A72 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A73 2.07405 -0.00000 0.00000 -0.00000 -0.00000 2.07405 A74 2.09819 0.00000 0.00000 0.00000 0.00000 2.09819 A75 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A76 2.09838 -0.00000 0.00000 -0.00000 -0.00000 2.09838 A77 2.09344 0.00000 0.00000 0.00000 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1.12997 D48 -3.09966 0.00000 0.00000 0.00000 0.00000 -3.09966 D49 0.04685 0.00000 0.00000 0.00000 0.00000 0.04685 D50 1.12328 0.00000 0.00000 0.00000 0.00000 1.12328 D51 -2.01340 0.00000 0.00000 0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 0.00000 0.00000 -0.98960 D53 2.15690 -0.00000 0.00000 0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 0.00000 0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 0.00000 0.00000 1.01948 D60 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D61 1.06204 0.00000 0.00000 0.00000 0.00000 1.06204 D62 -1.02573 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92646 0.00000 0.00000 0.00002 0.00002 1.92648 D64 -1.24648 0.00000 0.00000 0.00001 0.00001 -1.24647 D65 -2.17324 0.00000 0.00000 0.00002 0.00002 -2.17323 D66 0.93700 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00009 D104 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D105 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D107 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D111 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 -0.00000 -0.00080 D113 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D114 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D115 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 0.00000 -0.00000 -0.00000 -0.00039 D121 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.664974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712754 2.562055 2 9 0 -3.569341 -1.145689 1.730552 3 9 0 -7.009927 -1.112709 -1.440144 4 8 0 -0.873815 0.292662 -1.257347 5 7 0 -2.132533 2.040588 0.732998 6 7 0 1.550747 -1.017051 0.228928 7 7 0 -1.825347 2.743999 -0.379340 8 7 0 -3.487049 3.761035 0.754686 9 7 0 8.663301 0.924617 -1.671472 10 6 0 -1.561678 -0.208917 -0.138302 11 6 0 -0.886409 -1.561318 0.255640 12 6 0 -1.439504 0.801499 1.027095 13 6 0 -3.038334 -0.457161 -0.476491 14 6 0 -0.805055 -2.512160 -0.941739 15 6 0 0.478813 -1.382268 0.865503 16 6 0 -3.969024 -0.908894 0.460824 17 6 0 -3.519366 -0.240521 -1.770139 18 6 0 2.652603 -0.967591 1.054380 19 6 0 -5.304031 -1.136660 0.169155 20 6 0 -4.850826 -0.454935 -2.114209 21 6 0 -3.124094 2.658690 1.393047 22 6 0 2.404559 -1.314532 2.360302 23 6 0 -5.722127 -0.899989 -1.132101 24 6 0 3.949578 -0.565403 0.490626 25 6 0 -2.667948 3.763300 -0.322905 26 6 0 5.112985 -0.515866 1.274669 27 6 0 4.036557 -0.219683 -0.866573 28 6 0 6.325375 -0.133935 0.724828 29 6 0 5.243986 0.163847 -1.428369 30 6 0 6.398398 0.209092 -0.633931 31 6 0 7.646679 0.603445 -1.205766 32 1 0 -1.526333 -2.011773 1.020302 33 1 0 -0.381725 1.026950 1.184745 34 1 0 -1.860904 0.400222 1.948555 35 1 0 -0.152382 -2.098535 -1.711907 36 1 0 -1.796682 -2.676645 -1.370933 37 1 0 -0.403222 -3.478161 -0.625097 38 1 0 -1.073597 1.247745 -1.313435 39 1 0 -2.815785 0.099148 -2.521709 40 1 0 -5.988856 -1.485931 0.932617 41 1 0 -5.210563 -0.283250 -3.122431 42 1 0 -3.537335 2.281116 2.318002 43 1 0 3.087668 -1.359765 3.196366 44 1 0 -2.682454 4.530194 -1.085336 45 1 0 5.078467 -0.778331 2.326734 46 1 0 3.139382 -0.256203 -1.473906 47 1 0 7.217711 -0.099768 1.340617 48 1 0 5.299167 0.429065 -2.478867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436867 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610029 4.273436 6.297647 0.000000 5 N 5.074720 3.634817 6.201194 2.932761 0.000000 6 N 2.562362 5.337296 8.722390 3.130952 4.813501 7 N 5.929290 4.756346 6.548234 2.772248 1.351461 8 N 7.155232 5.003501 6.401666 4.786113 2.189777 9 N 9.352502 12.864582 15.806780 9.566998 11.116515 10 C 3.860822 2.898425 5.674068 1.406058 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841148 12 C 3.671467 2.970286 6.386006 2.407820 1.449870 13 C 5.017458 2.372146 4.139073 2.420147 2.919261 14 C 3.916583 4.080399 6.380228 2.823360 5.029359 15 C 1.749877 4.146303 7.840274 3.023489 4.307276 16 C 5.229547 1.352045 3.591979 3.738471 3.485143 17 C 6.259297 3.616166 3.612980 2.747031 3.659571 18 C 2.537943 6.261111 9.980390 4.400902 5.661268 19 C 6.536951 2.333921 2.345315 4.868746 4.524514 20 C 7.405384 4.111147 2.355579 4.136391 4.660830 21 C 5.958117 3.845186 6.111475 4.205524 1.341979 22 C 1.711924 6.009375 10.154638 5.139863 5.872832 23 C 7.497997 3.590214 1.341107 4.994421 5.001078 24 C 3.979020 7.642532 11.141731 5.201615 6.621329 25 C 7.071442 5.396978 6.623932 4.017141 2.090296 26 C 4.702049 8.717069 12.437501 6.550313 7.702363 27 C 4.977344 8.090255 11.097355 4.952469 6.762035 28 C 6.077177 9.997026 13.545309 7.479260 8.732973 29 C 6.294781 9.453486 12.320232 6.121546 7.912440 30 C 6.766916 10.333539 13.497419 7.299364 8.831741 31 C 8.191442 11.725210 14.758599 8.526316 10.072596 32 H 2.767057 2.329901 6.077163 3.305130 4.107511 33 H 3.269249 3.896044 7.443201 2.597141 2.072888 34 H 3.415789 2.314330 6.347022 3.356147 2.059651 35 H 4.385573 4.943081 6.933371 2.538683 5.199125 36 H 4.784619 3.886561 5.443217 3.111490 5.176061 37 H 3.822150 4.584084 7.064575 3.852312 5.940668 38 H 5.207330 4.606855 6.389665 0.977365 2.436767 39 H 6.469605 4.494351 4.497689 2.325362 3.850862 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361065 5.195079 2.599193 4.755796 5.453331 42 H 5.865816 3.476940 6.140082 4.881742 2.131563 43 H 2.446003 6.819840 11.113942 6.185420 6.699335 44 H 8.004525 6.397769 7.120061 4.610579 3.131596 45 H 4.432607 8.676115 12.666115 7.030101 7.904734 46 H 4.910271 7.487770 10.185442 4.056341 6.159445 47 H 6.775013 10.844653 14.532184 8.507421 9.611316 48 H 7.118725 9.942309 12.448688 6.294158 8.254893 6 7 8 9 10 6 N 0.000000 7 N 5.090530 0.000000 8 N 6.963183 2.254247 0.000000 9 N 7.613805 10.723409 12.710725 0.000000 10 C 3.236531 2.974446 4.501666 10.401236 0.000000 11 C 2.497332 4.452028 5.944730 10.054382 1.562104 12 C 3.589679 2.429041 3.609086 10.457729 1.547261 13 C 4.676618 3.424646 4.417048 11.843376 1.535092 14 C 3.025824 5.383725 7.030215 10.099194 2.554001 15 C 1.299097 4.887214 6.495684 8.873771 2.558903 16 C 5.525698 4.317969 4.703923 12.941564 2.577641 17 C 5.505026 3.702888 4.731620 12.238655 2.548810 18 C 1.377645 5.990283 7.755324 6.865801 4.445025 19 C 6.856082 5.240382 5.256585 14.238087 3.867873 20 C 6.840058 4.732490 5.278716 13.591571 3.844895 21 C 6.059734 2.198949 1.324540 12.302072 3.606846 22 C 2.315221 6.470659 7.940430 7.774371 4.816270 23 C 7.400054 5.387968 5.502789 14.510709 4.332961 24 C 2.454967 6.712581 8.607625 5.395741 5.558469 25 C 6.399505 1.323683 1.353564 11.758995 4.127519 26 C 3.746238 7.842380 9.618880 4.833165 6.829483 27 C 2.831107 6.586556 8.664828 4.833637 5.645417 28 C 4.880869 8.714124 10.557241 3.511223 7.934496 29 C 4.216772 7.598231 9.692083 3.511351 6.936879 30 C 5.074217 8.609329 10.595594 2.591959 7.986438 31 C 6.468752 9.745986 11.737702 1.163423 9.305550 32 H 3.329289 4.966464 6.102480 10.940598 2.143339 33 H 2.970854 2.734714 4.159712 9.485829 2.161043 34 H 4.074941 3.303581 3.919787 11.141745 2.194438 35 H 2.799481 5.293834 7.179042 9.319729 2.834256 36 H 4.064367 5.510667 6.987082 11.066646 2.768445 37 H 3.256442 6.387340 7.988726 10.133173 3.502421 38 H 3.794122 1.917404 4.051975 9.748835 1.934172 39 H 5.280010 3.544848 4.959312 11.540092 2.710778 40 H 7.586873 6.078515 5.815612 15.075734 4.730490 41 H 7.581911 5.305512 5.861635 14.001726 4.714329 42 H 6.413323 3.228129 2.153287 12.907808 4.017077 43 H 3.359356 7.332413 8.683968 7.746091 5.836171 44 H 7.100648 2.103225 2.150503 11.919308 4.961066 45 H 4.111276 8.209281 9.820654 5.633535 7.105784 46 H 2.449958 5.903204 8.063151 5.652172 4.887335 47 H 5.847371 9.634426 11.394780 3.494535 8.903752 48 H 4.845004 7.779823 9.937580 3.494976 7.277119 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070344 0.000000 15 C 1.505929 2.911166 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814229 4.491225 17 C 3.575017 3.638152 1.397087 3.635117 4.922970 18 C 3.676289 4.458224 5.915307 4.280839 2.221035 19 C 4.438828 4.407617 2.451930 4.833929 5.829794 20 C 4.749407 4.804533 2.442796 4.687763 6.176057 21 C 4.910132 2.533954 3.634701 6.129181 5.439538 22 C 3.914202 4.586050 6.197384 4.758089 2.438752 23 C 5.074185 5.089013 2.797976 5.178120 6.532586 24 C 4.943059 5.585555 7.055348 5.333673 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688188 8.337506 6.627281 4.732190 27 C 5.224456 5.883539 7.089615 5.357453 4.124225 28 C 7.366640 7.826861 9.445988 7.699119 5.980001 29 C 6.587399 7.148772 8.359937 6.632399 5.509918 30 C 7.549443 8.033845 9.461532 7.706471 6.310485 31 C 8.923872 9.358612 10.762260 9.011577 7.720850 32 H 1.094130 2.814619 2.635024 2.149473 2.107332 33 H 2.795902 1.092967 3.466966 4.150475 2.578133 34 H 2.768256 1.089811 2.828833 4.236813 3.134413 35 H 2.167635 4.191541 3.542468 1.090975 2.748543 36 H 2.172163 4.239764 2.695893 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787764 3.751628 39 H 3.767401 3.870589 2.131180 3.654897 4.951987 40 H 5.147713 5.092923 3.427759 5.606973 6.468848 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103434 2.873430 3.944154 6.408335 5.626684 43 H 4.947907 5.465536 7.199477 5.797001 3.498508 44 H 6.490802 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831462 8.593234 6.950174 4.863821 46 H 4.571832 5.323527 6.260942 4.575055 3.717457 47 H 8.306025 8.709647 10.421903 8.682947 6.876285 48 H 7.049859 7.605273 8.620257 6.948028 6.140159 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648435 6.826400 0.000000 19 C 1.385349 2.783695 8.007510 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782936 4.308992 6.828970 4.544746 4.997710 22 C 6.662967 7.301160 1.373800 8.015929 8.567425 23 C 2.368726 2.386241 8.655713 1.387114 1.386282 24 C 7.926104 7.810360 1.470278 9.276796 9.178478 25 C 4.912884 4.341656 7.251655 5.585756 5.076143 26 C 9.126867 9.157737 2.511187 10.493891 10.524530 27 C 8.144097 7.609785 2.482893 9.442465 8.977611 28 C 10.326902 10.156532 3.780588 11.685774 11.535624 29 C 9.465695 8.779332 3.762906 10.747282 10.136986 30 C 10.484838 9.992755 4.273869 11.806898 11.365614 31 C 11.831706 11.212108 5.702387 13.139226 12.575097 32 H 2.737899 3.859543 4.307550 3.970047 4.827127 33 H 4.140080 4.492506 3.633502 5.471903 5.749081 34 H 2.893320 4.121860 4.800229 4.169340 5.116344 35 H 4.550029 3.846061 4.098698 5.568041 4.993860 36 H 3.346543 3.010267 5.347816 4.128550 3.849188 37 H 4.527174 4.637218 4.296704 5.489207 5.580191 38 H 4.022758 2.899190 4.939516 5.077404 4.219930 39 H 3.352852 1.084094 6.620394 3.867731 2.148128 40 H 2.152971 3.867081 8.657847 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716400 4.803319 7.103954 4.406807 5.371753 43 H 7.581780 8.340970 2.220628 8.923811 9.593780 44 H 5.799100 4.891738 7.954046 6.368646 5.532804 45 H 9.238818 9.539200 2.745819 10.610363 10.881977 46 H 7.395852 6.665353 2.671191 8.646738 8.018285 47 H 11.250411 11.179510 4.655670 12.619092 12.558326 48 H 9.814850 8.872270 4.630204 11.040441 10.194939 21 22 23 24 25 21 C 0.000000 22 C 6.876633 0.000000 23 C 5.078420 8.855042 0.000000 24 C 7.825980 2.538497 9.812598 0.000000 25 C 2.091106 7.662526 5.632857 7.949286 0.000000 26 C 8.828436 3.025233 11.105843 1.403814 9.022551 27 C 8.041507 3.778205 9.785971 1.403238 7.817296 28 C 9.876119 4.409238 12.213817 2.425990 9.857283 29 C 9.176567 4.960038 11.021577 2.426899 8.762238 30 C 10.039274 5.218967 12.181353 2.803782 9.743087 31 C 11.268869 6.623843 13.453280 4.232318 10.823847 32 H 4.950252 4.211136 4.844955 5.688422 6.038125 33 H 3.197898 3.824638 6.131946 4.666645 3.871361 34 H 2.646680 4.615636 5.107841 6.067922 4.137771 35 H 6.411162 4.871909 5.726670 4.901808 6.528285 36 H 6.153650 5.781686 4.315399 6.398612 6.582580 37 H 7.009778 4.634386 5.932519 5.354985 7.593357 38 H 3.677002 5.670906 5.123912 5.636881 3.138650 39 H 4.687390 7.285913 3.372849 7.435451 4.275816 40 H 5.059322 8.515697 2.162760 9.990756 6.337128 41 H 5.779092 9.440020 2.145572 9.850988 5.538664 42 H 1.081144 6.945256 5.176482 8.215584 3.150730 43 H 7.614849 1.080596 9.826471 2.948716 8.471020 44 H 3.136871 8.480033 6.223239 8.510735 1.081498 45 H 8.942421 2.727347 11.341569 2.165877 9.362369 46 H 7.479783 4.044895 8.891436 2.147419 7.155857 47 H 10.703493 5.067725 13.198261 3.408811 10.743223 48 H 9.534898 5.902241 11.182536 3.410022 8.901698 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412593 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810505 6.141468 8.078546 7.521072 8.394647 33 H 5.707907 5.028242 6.822343 6.262742 7.067287 34 H 7.066007 6.564242 8.294455 7.870130 8.655740 35 H 6.256882 4.668177 7.194350 5.858289 7.028506 36 H 7.707896 6.349623 8.765009 7.592278 8.719517 37 H 6.543152 5.512497 7.634144 6.767601 7.736791 38 H 6.934147 5.335419 7.797970 6.410921 7.574380 39 H 8.812271 7.056608 9.703357 8.133849 9.406219 40 H 11.149390 10.263984 12.389970 11.596239 12.600446 41 H 11.223379 9.518516 12.161478 10.600346 11.882886 42 H 9.150939 8.588326 10.278313 9.779045 10.570051 43 H 2.916675 4.325234 4.253693 5.325342 5.300323 44 H 9.581295 8.231300 10.303969 9.055998 10.066655 45 H 1.084859 3.405125 2.129819 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146596 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794841 0.000000 33 H 8.387442 3.251308 0.000000 34 H 10.019240 2.606014 1.778809 0.000000 35 H 8.269355 3.059450 4.267534 4.749928 0.000000 36 H 9.998167 2.496627 4.717012 4.526614 1.776005 37 H 9.044202 2.473664 4.855102 4.877538 1.774104 38 H 8.744709 4.034321 2.601603 3.461029 3.493566 39 H 10.556950 4.320245 4.530261 4.581016 3.546731 40 H 13.959441 4.494253 6.149639 4.650774 6.436865 41 H 13.029524 5.807200 6.601973 6.115737 5.556080 42 H 11.845408 4.914981 3.579815 2.546502 6.846854 43 H 6.634572 5.142896 4.666875 5.398421 5.927467 44 H 11.051011 6.969050 4.766481 5.190001 7.122773 45 H 4.580783 6.844818 5.863180 7.048892 6.739091 46 H 4.596370 5.574226 4.594899 6.094833 3.779754 47 H 2.676302 8.956376 7.684089 9.112674 8.223822 48 H 2.676192 8.049182 6.786167 8.418403 6.057754 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990863 4.822592 0.000000 39 H 3.172993 4.713252 2.411311 0.000000 40 H 4.929348 6.131457 6.056195 4.951083 0.000000 41 H 4.522241 6.289250 4.767693 2.498410 4.300651 42 H 6.420086 7.187055 4.508347 5.357651 4.703179 43 H 6.815517 5.592629 6.667349 8.347190 9.355414 44 H 7.266683 8.339093 3.662639 4.659948 7.155291 45 H 8.033929 6.786111 7.429920 9.305729 11.177205 46 H 5.498533 4.863284 4.476249 6.057077 9.519891 47 H 9.759717 8.564823 8.809402 10.753054 13.285380 48 H 7.824578 7.156823 6.529977 8.121769 11.946753 41 42 43 44 45 41 H 0.000000 42 H 6.242914 0.000000 43 H 10.485548 7.610401 0.000000 44 H 5.806060 4.167960 9.290797 0.000000 45 H 11.653439 9.142884 2.248912 10.002728 0.000000 46 H 8.511166 8.086724 4.799163 7.546811 4.298550 47 H 13.206606 11.058702 4.699856 11.195314 2.451375 48 H 10.553482 10.223689 6.348142 9.081160 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741618 0.0622694 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1804823330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3192 2879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 591. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 4 cycles NFock= 4 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 0.000000448 -0.000003158 -0.000002068 2 9 0.000000284 -0.000002303 -0.000000783 3 9 -0.000000153 0.000001460 -0.000000252 4 8 -0.000000195 0.000001478 0.000000601 5 7 -0.000000004 -0.000001032 0.000002929 6 7 0.000000096 -0.000000256 -0.000001358 7 7 -0.000000162 0.000000389 0.000003772 8 7 -0.000000075 -0.000001115 0.000005248 9 7 -0.000000292 0.000002382 0.000000020 10 6 -0.000000009 0.000000118 0.000000067 11 6 0.000000120 -0.000000411 -0.000001667 12 6 0.000000123 -0.000001360 0.000001309 13 6 -0.000000038 0.000000424 0.000000031 14 6 -0.000000032 0.000001102 -0.000002865 15 6 0.000000168 -0.000001040 -0.000001672 16 6 0.000000102 -0.000000756 -0.000000438 17 6 -0.000000270 0.000002020 0.000000290 18 6 0.000000213 -0.000001214 -0.000001471 19 6 0.000000064 -0.000000457 -0.000000524 20 6 -0.000000273 0.000002384 0.000000246 21 6 0.000000093 -0.000001857 0.000003847 22 6 0.000000377 -0.000002811 -0.000001862 23 6 -0.000000135 0.000001120 -0.000000161 24 6 0.000000079 -0.000000463 -0.000001147 25 6 -0.000000180 0.000000273 0.000005118 26 6 0.000000163 -0.000001389 -0.000001234 27 6 -0.000000147 0.000001184 -0.000000678 28 6 0.000000092 -0.000000685 -0.000000812 29 6 -0.000000322 0.000001934 -0.000000523 30 6 -0.000000149 0.000001004 -0.000000532 31 6 -0.000000015 0.000001831 -0.000000323 32 1 0.000000230 -0.000001341 -0.000002145 33 1 0.000000131 -0.000001502 0.000001440 34 1 0.000000263 -0.000002498 0.000000874 35 1 -0.000000160 0.000002071 -0.000002448 36 1 -0.000000082 0.000001586 -0.000002920 37 1 0.000000052 0.000000727 -0.000004109 38 1 -0.000000240 0.000001546 0.000001809 39 1 -0.000000368 0.000002972 0.000000643 40 1 0.000000196 -0.000001424 -0.000000855 41 1 -0.000000437 0.000003604 0.000000516 42 1 0.000000238 -0.000003033 0.000003426 43 1 0.000000507 -0.000003831 -0.000002000 44 1 -0.000000343 0.000001202 0.000006078 45 1 0.000000369 -0.000002664 -0.000001593 46 1 -0.000000182 0.000001915 -0.000000657 47 1 0.000000218 -0.000001367 -0.000001033 48 1 -0.000000362 0.000003241 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000026 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= -3.77D-11 DEPred=-2.66D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.16451745D-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: 0.22278 0.77722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002031 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 3.30679 0.00000 0.00000 -0.00000 0.00000 3.30679 R2 3.23507 -0.00000 -0.00000 0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 0.00000 0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 -0.00000 -0.00000 0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55389 0.00000 -0.00000 0.00000 -0.00000 2.55389 R8 2.73986 0.00000 -0.00000 0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 0.00000 0.00000 2.60337 R12 2.50140 0.00000 -0.00000 0.00000 0.00000 2.50140 R13 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-3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 -0.00000 0.00000 -0.00217 D100 3.13790 0.00000 0.00000 -0.00000 0.00000 3.13790 D101 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 -0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 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=-7.845876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751865 -1.712744 2.562054 2 9 0 -3.569342 -1.145698 1.730547 3 9 0 -7.009925 -1.112711 -1.440153 4 8 0 -0.873816 0.292673 -1.257342 5 7 0 -2.132541 2.040587 0.733009 6 7 0 1.550749 -1.017049 0.228924 7 7 0 -1.825356 2.744004 -0.379325 8 7 0 -3.487063 3.761029 0.754704 9 7 0 8.663312 0.924590 -1.671478 10 6 0 -1.561680 -0.208912 -0.138301 11 6 0 -0.886407 -1.561314 0.255637 12 6 0 -1.439509 0.801498 1.027102 13 6 0 -3.038334 -0.457159 -0.476492 14 6 0 -0.805052 -2.512151 -0.941746 15 6 0 0.478814 -1.382263 0.865500 16 6 0 -3.969024 -0.908899 0.460820 17 6 0 -3.519365 -0.240513 -1.770139 18 6 0 2.652604 -0.967586 1.054378 19 6 0 -5.304030 -1.136666 0.169148 20 6 0 -4.850824 -0.454928 -2.114212 21 6 0 -3.124105 2.658682 1.393060 22 6 0 2.404559 -1.314522 2.360301 23 6 0 -5.722126 -0.899990 -1.132107 24 6 0 3.949580 -0.565402 0.490623 25 6 0 -2.667959 3.763302 -0.322886 26 6 0 5.112980 -0.515834 1.274675 27 6 0 4.036568 -0.219719 -0.866585 28 6 0 6.325372 -0.133910 0.724833 29 6 0 5.243999 0.163803 -1.428381 30 6 0 6.398404 0.209079 -0.633936 31 6 0 7.646688 0.603425 -1.205771 32 1 0 -1.526330 -2.011773 1.020297 33 1 0 -0.381731 1.026952 1.184753 34 1 0 -1.860909 0.400216 1.948559 35 1 0 -0.152380 -2.098522 -1.711913 36 1 0 -1.796678 -2.676637 -1.370940 37 1 0 -0.403216 -3.478153 -0.625108 38 1 0 -1.073600 1.247755 -1.313425 39 1 0 -2.815784 0.099162 -2.521707 40 1 0 -5.988856 -1.485942 0.932608 41 1 0 -5.210560 -0.283239 -3.122433 42 1 0 -3.537346 2.281102 2.318012 43 1 0 3.087668 -1.359754 3.196365 44 1 0 -2.682466 4.530200 -1.085314 45 1 0 5.078456 -0.778268 2.326747 46 1 0 3.139399 -0.256262 -1.473924 47 1 0 7.217703 -0.099718 1.340629 48 1 0 5.299188 0.428993 -2.478886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436866 0.000000 3 F 8.753461 4.678892 0.000000 4 O 4.610024 4.273436 6.297647 0.000000 5 N 5.074711 3.634817 6.201193 2.932762 0.000000 6 N 2.562362 5.337299 8.722391 3.130954 4.813509 7 N 5.929281 4.756346 6.548234 2.772249 1.351461 8 N 7.155223 5.003500 6.401664 4.786113 2.189777 9 N 9.352502 12.864590 15.806785 9.567007 11.116539 10 C 3.860818 2.898425 5.674068 1.406057 2.478974 11 C 2.833095 3.089699 6.369805 2.393017 3.841149 12 C 3.671459 2.970286 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420147 2.919261 14 C 3.916587 4.080398 6.380227 2.823361 5.029360 15 C 1.749877 4.146304 7.840274 3.023487 4.307277 16 C 5.229546 1.352045 3.591979 3.738471 3.485143 17 C 6.259295 3.616166 3.612980 2.747031 3.659570 18 C 2.537943 6.261114 9.980391 4.400902 5.661271 19 C 6.536951 2.333921 2.345315 4.868746 4.524513 20 C 7.405382 4.111147 2.355579 4.136391 4.660829 21 C 5.958108 3.845185 6.111473 4.205524 1.341979 22 C 1.711924 6.009376 10.154639 5.139860 5.872828 23 C 7.497997 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642536 11.141732 5.201618 6.621339 25 C 7.071433 5.396978 6.623931 4.017142 2.090296 26 C 4.702049 8.717068 12.437499 6.550307 7.702355 27 C 4.977345 8.090266 11.097361 4.952485 6.762070 28 C 6.077177 9.997027 13.545308 7.479258 8.732972 29 C 6.294781 9.453497 12.320239 6.121562 7.912476 30 C 6.766916 10.333546 13.497422 7.299370 8.831760 31 C 8.191442 11.725218 14.758603 8.526324 10.072618 32 H 2.767058 2.329901 6.077165 3.305130 4.107511 33 H 3.269239 3.896045 7.443201 2.597141 2.072888 34 H 3.415781 2.314331 6.347022 3.356147 2.059651 35 H 4.385576 4.943079 6.933368 2.538684 5.199125 36 H 4.784622 3.886558 5.443216 3.111492 5.176061 37 H 3.822156 4.584082 7.064574 3.852312 5.940668 38 H 5.207323 4.606855 6.389665 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850861 40 H 6.938577 2.570314 2.609957 5.841488 5.229475 41 H 8.361064 5.195079 2.599193 4.755796 5.453330 42 H 5.865807 3.476939 6.140079 4.881742 2.131563 43 H 2.446002 6.819841 11.113942 6.185416 6.699330 44 H 8.004515 6.397769 7.120060 4.610580 3.131596 45 H 4.432606 8.676109 12.666109 7.030088 7.904708 46 H 4.910273 7.487786 10.185451 4.056369 6.159499 47 H 6.775012 10.844651 14.532181 8.507414 9.611305 48 H 7.118726 9.942324 12.448697 6.294182 8.254944 6 7 8 9 10 6 N 0.000000 7 N 5.090537 0.000000 8 N 6.963191 2.254247 0.000000 9 N 7.613806 10.723435 12.710757 0.000000 10 C 3.236534 2.974446 4.501665 10.401245 0.000000 11 C 2.497332 4.452029 5.944730 10.054383 1.562104 12 C 3.589686 2.429041 3.609086 10.457747 1.547261 13 C 4.676620 3.424646 4.417047 11.843383 1.535092 14 C 3.025821 5.383726 7.030215 10.099188 2.554001 15 C 1.299097 4.887215 6.495684 8.873772 2.558903 16 C 5.525701 4.317969 4.703922 12.941572 2.577641 17 C 5.505027 3.702887 4.731619 12.238661 2.548810 18 C 1.377645 5.990286 7.755328 6.865801 4.445026 19 C 6.856083 5.240382 5.256583 14.238094 3.867873 20 C 6.840059 4.732490 5.278714 13.591576 3.844895 21 C 6.059742 2.198949 1.324540 12.302099 3.606846 22 C 2.315221 6.470654 7.940427 7.774370 4.816267 23 C 7.400055 5.387967 5.502787 14.510714 4.332961 24 C 2.454967 6.712590 8.607636 5.395741 5.558472 25 C 6.399512 1.323683 1.353564 11.759026 4.127519 26 C 3.746239 7.842370 9.618871 4.833165 6.829479 27 C 2.831108 6.586594 8.664869 4.833637 5.645431 28 C 4.880870 8.714122 10.557240 3.511223 7.934495 29 C 4.216773 7.598272 9.692128 3.511351 6.936893 30 C 5.074217 8.609349 10.595618 2.591959 7.986445 31 C 6.468752 9.746009 11.737731 1.163423 9.305558 32 H 3.329289 4.966464 6.102479 10.940598 2.143339 33 H 2.970863 2.734714 4.159712 9.485849 2.161044 34 H 4.074947 3.303581 3.919787 11.141761 2.194438 35 H 2.799479 5.293835 7.179042 9.319724 2.834256 36 H 4.064365 5.510669 6.987081 11.066641 2.768445 37 H 3.256437 6.387341 7.988726 10.133161 3.502421 38 H 3.794126 1.917404 4.051975 9.748850 1.934172 39 H 5.280011 3.544847 4.959310 11.540098 2.710778 40 H 7.586875 6.078515 5.815611 15.075740 4.730490 41 H 7.581911 5.305511 5.861633 14.001730 4.714329 42 H 6.413330 3.228129 2.153288 12.907835 4.017077 43 H 3.359356 7.332407 8.683963 7.746091 5.836169 44 H 7.100655 2.103225 2.150503 11.919341 4.961067 45 H 4.111276 8.209253 9.820623 5.633535 7.105774 46 H 2.449959 5.903264 8.063213 5.652172 4.887358 47 H 5.847371 9.634413 11.394766 3.494535 8.903747 48 H 4.845004 7.779881 9.937644 3.494976 7.277140 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070343 0.000000 15 C 1.505929 2.911167 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814227 4.491225 17 C 3.575018 3.638152 1.397087 3.635117 4.922969 18 C 3.676289 4.458227 5.915308 4.280838 2.221035 19 C 4.438829 4.407617 2.451930 4.833927 5.829795 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634700 6.129180 5.439539 22 C 3.914202 4.586047 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178119 6.532586 24 C 4.943059 5.585563 7.055351 5.333670 3.585249 25 C 5.644480 3.479058 4.239465 6.575312 6.147462 26 C 6.174473 6.688182 8.337503 6.627285 4.732190 27 C 5.224456 5.883567 7.089625 5.357441 4.124226 28 C 7.366640 7.826860 9.445987 7.699121 5.980001 29 C 6.587399 7.148800 8.359948 6.632388 5.509919 30 C 7.549444 8.033859 9.461537 7.706466 6.310485 31 C 8.923873 9.358629 10.762266 9.011572 7.720850 32 H 1.094130 2.814619 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578134 34 H 2.768256 1.089811 2.828833 4.236813 3.134414 35 H 2.167635 4.191542 3.542467 1.090975 2.748544 36 H 2.172163 4.239764 2.695892 1.092971 3.443099 37 H 2.164129 4.703096 4.011526 1.093110 2.718941 38 H 3.223021 2.410623 2.732649 3.787765 3.751627 39 H 3.767402 3.870589 2.131180 3.654898 4.951987 40 H 5.147713 5.092923 3.427759 5.606971 6.468849 41 H 5.634104 5.711053 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944152 6.408333 5.626685 43 H 4.947907 5.465533 7.199476 5.797004 3.498508 44 H 6.490803 4.462114 5.036969 7.289719 6.982592 45 H 6.362566 6.831442 8.593226 6.950184 4.863821 46 H 4.571833 5.323569 6.260960 4.575035 3.717458 47 H 8.306026 8.709639 10.421899 8.682952 6.876285 48 H 7.049859 7.605311 8.620274 6.948012 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648437 6.826400 0.000000 19 C 1.385349 2.783695 8.007512 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308990 6.828974 4.544745 4.997708 22 C 6.662967 7.301158 1.373800 8.015930 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926107 7.810362 1.470278 9.276799 9.178480 25 C 4.912884 4.341655 7.251658 5.585755 5.076142 26 C 9.126865 9.157734 2.511187 10.493890 10.524527 27 C 8.144107 7.609795 2.482893 9.442474 8.977618 28 C 10.326902 10.156531 3.780587 11.685774 11.535623 29 C 9.465705 8.779341 3.762906 10.747290 10.136994 30 C 10.484843 9.992760 4.273870 11.806902 11.365617 31 C 11.831712 11.212113 5.702387 13.139232 12.575101 32 H 2.737900 3.859544 4.307549 3.970048 4.827128 33 H 4.140081 4.492505 3.633506 5.471903 5.749081 34 H 2.893320 4.121860 4.800233 4.169340 5.116344 35 H 4.550027 3.846060 4.098697 5.568039 4.993858 36 H 3.346540 3.010268 5.347816 4.128547 3.849188 37 H 4.527173 4.637219 4.296703 5.489206 5.580191 38 H 4.022758 2.899189 4.939517 5.077404 4.219930 39 H 3.352852 1.084094 6.620393 3.867731 2.148128 40 H 2.152971 3.867081 8.657849 1.083443 3.411923 41 H 3.843509 2.165794 8.929918 3.401703 1.084157 42 H 3.716398 4.803317 7.103959 4.406805 5.371750 43 H 7.581780 8.340969 2.220628 8.923811 9.593779 44 H 5.799100 4.891737 7.954049 6.368646 5.532803 45 H 9.238811 9.539192 2.745819 10.610358 10.881969 46 H 7.395867 6.665368 2.671191 8.646750 8.018298 47 H 11.250409 11.179505 4.655670 12.619090 12.558322 48 H 9.814865 8.872285 4.630204 11.040453 10.194952 21 22 23 24 25 21 C 0.000000 22 C 6.876630 0.000000 23 C 5.078418 8.855042 0.000000 24 C 7.825991 2.538496 9.812599 0.000000 25 C 2.091106 7.662522 5.632856 7.949296 0.000000 26 C 8.828428 3.025232 11.105841 1.403814 9.022540 27 C 8.041544 3.778205 9.785979 1.403238 7.817337 28 C 9.876119 4.409237 12.213817 2.425990 9.857281 29 C 9.176607 4.960038 11.021585 2.426899 8.762283 30 C 10.039295 5.218966 12.181357 2.803782 9.743111 31 C 11.268894 6.623843 13.453284 4.232318 10.823874 32 H 4.950251 4.211136 4.844956 5.688422 6.038125 33 H 3.197898 3.824634 6.131946 4.666655 3.871361 34 H 2.646680 4.615634 5.107841 6.067930 4.137770 35 H 6.411162 4.871911 5.726668 4.901806 6.528286 36 H 6.153649 5.781688 4.315398 6.398610 6.582580 37 H 7.009778 4.634389 5.932518 5.354980 7.593357 38 H 3.677002 5.670901 5.123912 5.636885 3.138650 39 H 4.687388 7.285911 3.372849 7.435452 4.275815 40 H 5.059321 8.515698 2.162760 9.990758 6.337128 41 H 5.779089 9.440019 2.145572 9.850988 5.538662 42 H 1.081144 6.945253 5.176479 8.215595 3.150730 43 H 7.614845 1.080596 9.826471 2.948716 8.471014 44 H 3.136871 8.480027 6.223238 8.510745 1.081498 45 H 8.942393 2.727346 11.341563 2.165877 9.362337 46 H 7.479838 4.044896 8.891448 2.147419 7.155920 47 H 10.703481 5.067724 13.198258 3.408811 10.743209 48 H 9.534953 5.902241 11.182547 3.410022 8.901763 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452699 1.428536 32 H 6.810506 6.141467 8.078546 7.521072 8.394646 33 H 5.707901 5.028275 6.822343 6.262774 7.067304 34 H 7.066003 6.564266 8.294456 7.870155 8.655753 35 H 6.256886 4.668165 7.194353 5.858278 7.028501 36 H 7.707900 6.349612 8.765012 7.592268 8.719513 37 H 6.543159 5.512475 7.634147 6.767579 7.736782 38 H 6.934139 5.335444 7.797967 6.410946 7.574391 39 H 8.812267 7.056617 9.703355 8.133859 9.406223 40 H 11.149389 10.263992 12.389971 11.596248 12.600451 41 H 11.223375 9.518522 12.161476 10.600353 11.882889 42 H 9.150932 8.588361 10.278313 9.779082 10.570072 43 H 2.916674 4.325235 4.253692 5.325342 5.300322 44 H 9.581284 8.231342 10.303966 9.056046 10.066680 45 H 1.084859 3.405125 2.129818 3.875034 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387460 3.251307 0.000000 34 H 10.019256 2.606013 1.778809 0.000000 35 H 8.269350 3.059450 4.267536 4.749928 0.000000 36 H 9.998162 2.496627 4.717013 4.526613 1.776005 37 H 9.044191 2.473664 4.855103 4.877538 1.774104 38 H 8.744723 4.034321 2.601602 3.461029 3.493567 39 H 10.556955 4.320246 4.530260 4.581016 3.546731 40 H 13.959447 4.494254 6.149639 4.650774 6.436862 41 H 13.029528 5.807201 6.601973 6.115737 5.556078 42 H 11.845432 4.914980 3.579815 2.546502 6.846853 43 H 6.634571 5.142896 4.666870 5.398419 5.927469 44 H 11.051041 6.969050 4.766481 5.190001 7.122774 45 H 4.580783 6.844819 5.863157 7.048874 6.739102 46 H 4.596370 5.574225 4.594949 6.094869 3.779731 47 H 2.676302 8.956377 7.684080 9.112667 8.223828 48 H 2.676192 8.049181 6.786210 8.418437 6.057736 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990865 4.822593 0.000000 39 H 3.172995 4.713253 2.411311 0.000000 40 H 4.929345 6.131456 6.056196 4.951083 0.000000 41 H 4.522242 6.289250 4.767692 2.498410 4.300651 42 H 6.420084 7.187054 4.508347 5.357649 4.703176 43 H 6.815519 5.592632 6.667344 8.347187 9.355416 44 H 7.266684 8.339094 3.662640 4.659947 7.155291 45 H 8.033938 6.786129 7.429900 9.305720 11.177200 46 H 5.498516 4.863249 4.476292 6.057094 9.519902 47 H 9.759722 8.564832 8.809392 10.753049 13.285379 48 H 7.824563 7.156793 6.530015 8.121785 11.946765 41 42 43 44 45 41 H 0.000000 42 H 6.242911 0.000000 43 H 10.485547 7.610398 0.000000 44 H 5.806058 4.167960 9.290790 0.000000 45 H 11.653431 9.142858 2.248910 10.002694 0.000000 46 H 8.511177 8.086775 4.799164 7.546877 4.298550 47 H 13.206602 11.058692 4.699855 11.195298 2.451375 48 H 10.553494 10.223741 6.348142 9.081230 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478751 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741621 0.0622693 0.0594897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801795689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1632 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2419 761. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 A.U. after 3 cycles NFock= 3 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 0.000000461 -0.000003147 -0.000002090 2 9 0.000000282 -0.000002300 -0.000000809 3 9 -0.000000181 0.000001454 -0.000000254 4 8 -0.000000206 0.000001512 0.000000608 5 7 0.000000165 -0.000001004 0.000002706 6 7 0.000000090 -0.000000230 -0.000001373 7 7 -0.000000310 0.000000344 0.000003951 8 7 -0.000000135 -0.000000904 0.000005143 9 7 -0.000000322 0.000002382 0.000000035 10 6 -0.000000028 0.000000118 0.000000079 11 6 0.000000110 -0.000000386 -0.000001667 12 6 0.000000072 -0.000001273 0.000001323 13 6 -0.000000064 0.000000418 -0.000000014 14 6 -0.000000039 0.000001093 -0.000002860 15 6 0.000000166 -0.000001071 -0.000001649 16 6 0.000000149 -0.000000751 -0.000000416 17 6 -0.000000247 0.000002007 0.000000332 18 6 0.000000195 -0.000001236 -0.000001417 19 6 0.000000066 -0.000000458 -0.000000505 20 6 -0.000000267 0.000002382 0.000000247 21 6 0.000000169 -0.000002008 0.000003888 22 6 0.000000382 -0.000002818 -0.000001873 23 6 -0.000000114 0.000001138 -0.000000195 24 6 0.000000070 -0.000000478 -0.000001124 25 6 -0.000000098 0.000000170 0.000005105 26 6 0.000000215 -0.000001388 -0.000001247 27 6 -0.000000151 0.000001206 -0.000000719 28 6 0.000000097 -0.000000684 -0.000000892 29 6 -0.000000259 0.000001964 -0.000000489 30 6 -0.000000168 0.000000988 -0.000000479 31 6 -0.000000005 0.000001830 -0.000000330 32 1 0.000000227 -0.000001345 -0.000002146 33 1 0.000000117 -0.000001513 0.000001439 34 1 0.000000266 -0.000002511 0.000000883 35 1 -0.000000153 0.000002078 -0.000002454 36 1 -0.000000088 0.000001587 -0.000002922 37 1 0.000000055 0.000000723 -0.000004106 38 1 -0.000000227 0.000001523 0.000001803 39 1 -0.000000377 0.000002960 0.000000646 40 1 0.000000187 -0.000001423 -0.000000850 41 1 -0.000000437 0.000003601 0.000000519 42 1 0.000000195 -0.000003043 0.000003500 43 1 0.000000502 -0.000003832 -0.000002010 44 1 -0.000000358 0.000001208 0.000006090 45 1 0.000000365 -0.000002689 -0.000001581 46 1 -0.000000203 0.000001929 -0.000000654 47 1 0.000000205 -0.000001385 -0.000001045 48 1 -0.000000371 0.000003258 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 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 0.000000029 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 DE= 9.09D-12 DEPred=-7.85D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-8.63459734D-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: 0.52467 0.47533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 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 3.30679 0.00000 -0.00000 0.00000 0.00000 3.30679 R2 3.23507 -0.00000 0.00000 -0.00000 -0.00000 3.23507 R3 2.55499 -0.00000 -0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 0.00000 0.00000 0.00000 0.00000 2.53433 R5 2.65706 -0.00000 0.00000 -0.00000 -0.00000 2.65706 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55389 -0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 -0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R11 2.60337 -0.00000 -0.00000 0.00000 -0.00000 2.60337 R12 2.50140 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50302 0.00000 0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19855 -0.00000 -0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 0.00000 -0.00000 0.00000 0.00000 2.95195 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89346 0.00000 0.00000 -0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 -0.00000 -0.00000 2.84579 R21 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R22 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61793 0.00000 -0.00000 0.00000 0.00000 2.61793 R30 2.63014 -0.00000 0.00000 -0.00000 -0.00000 2.63014 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62127 0.00000 0.00000 -0.00000 -0.00000 2.62127 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 0.00000 0.00000 2.61969 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 0.00000 -0.00000 0.00000 0.00000 2.65282 R41 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05009 -0.00000 0.00000 -0.00000 -0.00000 2.05009 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04851 0.00000 0.00000 -0.00000 0.00000 2.04851 R47 2.65184 0.00000 -0.00000 0.00000 0.00000 2.65184 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R49 2.64956 0.00000 -0.00000 0.00000 0.00000 2.64956 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69954 0.00000 -0.00000 0.00000 0.00000 2.69954 A1 1.56325 -0.00000 0.00000 -0.00000 -0.00000 1.56325 A2 1.86948 0.00000 -0.00000 0.00000 0.00000 1.86949 A3 2.09800 0.00000 -0.00000 0.00000 0.00000 2.09800 A4 1.91032 -0.00000 -0.00000 -0.00000 -0.00000 1.91032 A5 2.27449 0.00000 0.00000 -0.00000 0.00000 2.27449 A6 1.95675 -0.00000 0.00000 0.00000 0.00000 1.95675 A7 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A8 1.79185 -0.00000 -0.00000 -0.00000 -0.00000 1.79185 A9 1.87347 -0.00000 0.00000 -0.00000 -0.00000 1.87347 A10 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90856 -0.00000 -0.00000 0.00000 0.00000 1.90856 A14 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A15 1.94270 -0.00000 -0.00000 0.00000 0.00000 1.94270 A16 1.97261 0.00000 0.00000 -0.00000 -0.00000 1.97261 A17 1.85444 0.00000 0.00000 0.00000 0.00000 1.85444 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89857 0.00000 -0.00000 -0.00000 -0.00000 1.89857 A20 1.87145 -0.00000 -0.00000 0.00000 0.00000 1.87145 A21 1.94719 -0.00000 0.00000 -0.00000 -0.00000 1.94719 A22 1.89186 0.00000 0.00000 -0.00000 -0.00000 1.89186 A23 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.89628 0.00000 -0.00000 0.00000 0.00000 1.89628 A25 1.94536 0.00000 -0.00000 -0.00000 -0.00000 1.94536 A26 1.90521 -0.00000 0.00000 -0.00000 -0.00000 1.90521 A27 2.14804 -0.00000 0.00000 0.00000 0.00000 2.14804 A28 2.10612 0.00000 -0.00000 -0.00000 -0.00000 2.10612 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92666 0.00000 -0.00000 0.00000 0.00000 1.92666 A31 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A32 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91962 A33 1.89929 -0.00000 0.00000 0.00000 0.00000 1.89929 A34 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A35 1.89049 -0.00000 0.00000 -0.00000 -0.00000 1.89049 A36 1.98168 -0.00000 -0.00000 -0.00000 -0.00000 1.98168 A37 2.10789 0.00000 -0.00000 0.00000 0.00000 2.10789 A38 2.19324 -0.00000 -0.00000 -0.00000 -0.00000 2.19324 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05677 0.00000 -0.00000 0.00000 0.00000 2.05677 A44 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A45 1.99995 0.00000 0.00000 -0.00000 -0.00000 1.99995 A46 2.07786 -0.00000 -0.00000 -0.00000 -0.00000 2.07786 A47 2.20538 0.00000 0.00000 0.00000 0.00000 2.20538 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11035 0.00000 0.00000 -0.00000 -0.00000 2.11035 A50 2.12413 0.00000 -0.00000 0.00000 0.00000 2.12413 A51 2.06643 0.00000 -0.00000 0.00000 0.00000 2.06643 A52 2.12107 0.00000 -0.00000 0.00000 0.00000 2.12107 A53 2.09569 -0.00000 0.00000 -0.00000 -0.00000 2.09569 A54 1.92703 -0.00000 0.00000 -0.00000 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-3.14147 D115 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D116 -0.00080 -0.00000 0.00000 0.00000 0.00000 -0.00080 D117 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14119 -0.00000 -0.00000 -0.00000 -0.00000 3.14119 D120 -0.00039 -0.00000 -0.00000 0.00000 -0.00000 -0.00039 D121 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 D122 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D123 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D124 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 Item Value Threshold Converged? 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=-3.054648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712736 2.562058 2 9 0 -3.569344 -1.145699 1.730546 3 9 0 -7.009922 -1.112716 -1.440158 4 8 0 -0.873815 0.292674 -1.257339 5 7 0 -2.132544 2.040588 0.733009 6 7 0 1.550750 -1.017048 0.228926 7 7 0 -1.825356 2.744005 -0.379325 8 7 0 -3.487067 3.761029 0.754698 9 7 0 8.663311 0.924586 -1.671483 10 6 0 -1.561680 -0.208911 -0.138299 11 6 0 -0.886406 -1.561312 0.255641 12 6 0 -1.439512 0.801500 1.027103 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805051 -2.512151 -0.941741 15 6 0 0.478815 -1.382260 0.865503 16 6 0 -3.969024 -0.908900 0.460819 17 6 0 -3.519364 -0.240514 -1.770140 18 6 0 2.652605 -0.967583 1.054380 19 6 0 -5.304030 -1.136669 0.169146 20 6 0 -4.850821 -0.454931 -2.114214 21 6 0 -3.124110 2.658683 1.393056 22 6 0 2.404560 -1.314516 2.360304 23 6 0 -5.722124 -0.899994 -1.132111 24 6 0 3.949581 -0.565402 0.490624 25 6 0 -2.667960 3.763303 -0.322889 26 6 0 5.112985 -0.515849 1.274670 27 6 0 4.036565 -0.219706 -0.866581 28 6 0 6.325377 -0.133926 0.724828 29 6 0 5.243996 0.163816 -1.428379 30 6 0 6.398405 0.209077 -0.633938 31 6 0 7.646688 0.603421 -1.205775 32 1 0 -1.526330 -2.011770 1.020301 33 1 0 -0.381734 1.026954 1.184757 34 1 0 -1.860913 0.400218 1.948560 35 1 0 -0.152379 -2.098522 -1.711909 36 1 0 -1.796677 -2.676638 -1.370935 37 1 0 -0.403214 -3.478151 -0.625101 38 1 0 -1.073599 1.247756 -1.313423 39 1 0 -2.815782 0.099161 -2.521707 40 1 0 -5.988856 -1.485946 0.932604 41 1 0 -5.210556 -0.283242 -3.122436 42 1 0 -3.537354 2.281103 2.318008 43 1 0 3.087669 -1.359745 3.196368 44 1 0 -2.682465 4.530201 -1.085316 45 1 0 5.078464 -0.778295 2.326740 46 1 0 3.139393 -0.256237 -1.473917 47 1 0 7.217710 -0.099747 1.340619 48 1 0 5.299181 0.429016 -2.478882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074710 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337300 8.722390 3.130953 4.813511 7 N 5.929279 4.756348 6.548236 2.772249 1.351460 8 N 7.155222 5.003502 6.401664 4.786113 2.189777 9 N 9.352503 12.864593 15.806782 9.567006 11.116543 10 C 3.860817 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671458 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080396 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661274 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958109 3.845186 6.111472 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139858 5.872829 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642538 11.141732 5.201617 6.621343 25 C 7.071431 5.396980 6.623933 4.017141 2.090296 26 C 4.702049 8.717074 12.437501 6.550309 7.702367 27 C 4.977344 8.090265 11.097357 4.952479 6.762065 28 C 6.077177 9.997032 13.545309 7.479260 8.732984 29 C 6.294781 9.453497 12.320235 6.121557 7.912472 30 C 6.766916 10.333548 13.497420 7.299369 8.831764 31 C 8.191442 11.725220 14.758600 8.526323 10.072622 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269237 3.896045 7.443201 2.597141 2.072888 34 H 3.415782 2.314331 6.347021 3.356147 2.059651 35 H 4.385577 4.943078 6.933365 2.538685 5.199125 36 H 4.784622 3.886555 5.443213 3.111494 5.176061 37 H 3.822157 4.584080 7.064574 3.852313 5.940668 38 H 5.207321 4.606856 6.389666 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865809 3.476939 6.140077 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185414 6.699330 44 H 8.004513 6.397771 7.120064 4.610579 3.131596 45 H 4.432607 8.676117 12.666113 7.030094 7.904727 46 H 4.910272 7.487782 10.185445 4.056358 6.159484 47 H 6.775012 10.844658 14.532183 8.507418 9.611321 48 H 7.118725 9.942321 12.448691 6.294174 8.254934 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613805 10.723437 12.710762 0.000000 10 C 3.236534 2.974447 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589689 2.429041 3.609086 10.457751 1.547261 13 C 4.676620 3.424647 4.417047 11.843383 1.535092 14 C 3.025820 5.383726 7.030214 10.099186 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525701 4.317971 4.703923 12.941572 2.577641 17 C 5.505027 3.702888 4.731617 12.238658 2.548810 18 C 1.377645 5.990286 7.755331 6.865801 4.445026 19 C 6.856083 5.240384 5.256584 14.238093 3.867873 20 C 6.840058 4.732491 5.278713 13.591573 3.844895 21 C 6.059745 2.198949 1.324540 12.302105 3.606845 22 C 2.315221 6.470652 7.940428 7.774371 4.816268 23 C 7.400055 5.387969 5.502787 14.510712 4.332961 24 C 2.454967 6.712591 8.607641 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759028 4.127519 26 C 3.746238 7.842380 9.618886 4.833165 6.829483 27 C 2.831108 6.586586 8.664862 4.833638 5.645428 28 C 4.880870 8.714131 10.557255 3.511223 7.934499 29 C 4.216772 7.598264 9.692122 3.511351 6.936891 30 C 5.074217 8.609351 10.595623 2.591960 7.986446 31 C 6.468752 9.746011 11.737736 1.163423 9.305559 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970867 2.734713 4.159713 9.485854 2.161044 34 H 4.074951 3.303581 3.919787 11.141767 2.194438 35 H 2.799478 5.293836 7.179041 9.319722 2.834256 36 H 4.064364 5.510670 6.987081 11.066639 2.768446 37 H 3.256435 6.387341 7.988726 10.133158 3.502421 38 H 3.794125 1.917404 4.051975 9.748849 1.934172 39 H 5.280010 3.544847 4.959308 11.540095 2.710778 40 H 7.586875 6.078518 5.815613 15.075740 4.730490 41 H 7.581910 5.305513 5.861631 14.001726 4.714329 42 H 6.413334 3.228129 2.153288 12.907843 4.017076 43 H 3.359356 7.332404 8.683964 7.746091 5.836169 44 H 7.100656 2.103225 2.150503 11.919341 4.961067 45 H 4.111276 8.209269 9.820646 5.633535 7.105780 46 H 2.449959 5.903246 8.063196 5.652172 4.887351 47 H 5.847371 9.634427 11.394786 3.494535 8.903752 48 H 4.845004 7.779867 9.937631 3.494976 7.277135 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585567 7.055351 5.333669 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688192 8.337506 6.627280 4.732190 27 C 5.224456 5.883563 7.089622 5.357443 4.124226 28 C 7.366640 7.826870 9.445989 7.699117 5.980001 29 C 6.587399 7.148798 8.359945 6.632389 5.509918 30 C 7.549444 8.033863 9.461537 7.706464 6.310485 31 C 8.923873 9.358633 10.762266 9.011570 7.720850 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465534 7.199477 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831458 8.593232 6.950177 4.863821 46 H 4.571832 5.323559 6.260953 4.575040 3.717458 47 H 8.306026 8.709652 10.421903 8.682946 6.876285 48 H 7.049859 7.605305 8.620268 6.948014 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828978 4.544745 4.997706 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810361 1.470278 9.276799 9.178478 25 C 4.912886 4.341656 7.251660 5.585758 5.076143 26 C 9.126869 9.157736 2.511187 10.493893 10.524528 27 C 8.144104 7.609790 2.482893 9.442471 8.977614 28 C 10.326906 10.156532 3.780588 11.685776 11.535623 29 C 9.465703 8.779337 3.762906 10.747287 10.136989 30 C 10.484844 9.992758 4.273870 11.806902 11.365615 31 C 11.831713 11.212111 5.702387 13.139232 12.575099 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116343 35 H 4.550025 3.846059 4.098696 5.568036 4.993856 36 H 3.346537 3.010269 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103964 4.406803 5.371747 43 H 7.581782 8.340969 2.220628 8.923813 9.593779 44 H 5.799102 4.891738 7.954049 6.368649 5.532805 45 H 9.238818 9.539196 2.745819 10.610363 10.881973 46 H 7.395861 6.665360 2.671191 8.646745 8.018290 47 H 11.250414 11.179508 4.655670 12.619094 12.558323 48 H 9.814860 8.872278 4.630204 11.040448 10.194944 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825996 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632858 7.949298 0.000000 26 C 8.828443 3.025233 11.105843 1.403814 9.022552 27 C 8.041539 3.778205 9.785975 1.403238 7.817328 28 C 9.876133 4.409238 12.213818 2.425990 9.857292 29 C 9.176604 4.960038 11.021581 2.426899 8.762275 30 C 10.039301 5.218966 12.181356 2.803782 9.743113 31 C 11.268900 6.623844 13.453283 4.232318 10.823877 32 H 4.950251 4.211136 4.844957 5.688421 6.038125 33 H 3.197898 3.824634 6.131946 4.666659 3.871360 34 H 2.646680 4.615637 5.107841 6.067935 4.137771 35 H 6.411161 4.871911 5.726665 4.901805 6.528286 36 H 6.153648 5.781687 4.315396 6.398609 6.582582 37 H 7.009777 4.634388 5.932518 5.354977 7.593357 38 H 3.677002 5.670899 5.123914 5.636884 3.138650 39 H 4.687386 7.285910 3.372849 7.435450 4.275814 40 H 5.059322 8.515700 2.162760 9.990760 6.337131 41 H 5.779087 9.440019 2.145572 9.850986 5.538663 42 H 1.081144 6.945258 5.176477 8.215602 3.150730 43 H 7.614847 1.080596 9.826472 2.948716 8.471013 44 H 3.136871 8.480026 6.223241 8.510746 1.081498 45 H 8.942416 2.727346 11.341567 2.165877 9.362357 46 H 7.479823 4.044896 8.891441 2.147419 7.155901 47 H 10.703501 5.067725 13.198261 3.408812 10.743226 48 H 9.534943 5.902241 11.182541 3.410022 8.901748 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707913 5.028272 6.822354 6.262773 7.067309 34 H 7.066014 6.564265 8.294466 7.870155 8.655759 35 H 6.256882 4.668167 7.194348 5.858279 7.028499 36 H 7.707896 6.349614 8.765007 7.592269 8.719511 37 H 6.543150 5.512478 7.634139 6.767581 7.736778 38 H 6.934144 5.335436 7.797971 6.410939 7.574390 39 H 8.812268 7.056612 9.703355 8.133853 9.406221 40 H 11.149393 10.263990 12.389974 11.596246 12.600451 41 H 11.223375 9.518517 12.161475 10.600347 11.882886 42 H 9.150948 8.588358 10.278329 9.779081 10.570079 43 H 2.916674 4.325234 4.253692 5.325342 5.300323 44 H 9.581295 8.231332 10.303976 9.056036 10.066680 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387466 3.251306 0.000000 34 H 10.019261 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267537 4.749929 0.000000 36 H 9.998160 2.496627 4.717014 4.526612 1.776005 37 H 9.044188 2.473664 4.855103 4.877538 1.774104 38 H 8.744722 4.034321 2.601602 3.461029 3.493567 39 H 10.556952 4.320248 4.530260 4.581015 3.546731 40 H 13.959448 4.494254 6.149639 4.650774 6.436859 41 H 13.029524 5.807203 6.601973 6.115736 5.556076 42 H 11.845440 4.914979 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666870 5.398422 5.927469 44 H 11.051041 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863174 7.048891 6.739095 46 H 4.596371 5.574225 4.594939 6.094862 3.779738 47 H 2.676302 8.956376 7.684094 9.112681 8.223822 48 H 2.676193 8.049181 6.786205 8.418433 6.057739 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420082 7.187053 4.508346 5.357646 4.703176 43 H 6.815519 5.592632 6.667341 8.347186 9.355419 44 H 7.266686 8.339094 3.662639 4.659946 7.155295 45 H 8.033932 6.786116 7.429909 9.305723 11.177206 46 H 5.498521 4.863258 4.476276 6.057085 9.519898 47 H 9.759717 8.564821 8.809399 10.753051 13.285384 48 H 7.824566 7.156798 6.530004 8.121777 11.946760 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485547 7.610402 0.000000 44 H 5.806060 4.167960 9.290788 0.000000 45 H 11.653434 9.142883 2.248911 10.002713 0.000000 46 H 8.511169 8.086763 4.799164 7.546855 4.298550 47 H 13.206602 11.058713 4.699856 11.195314 2.451375 48 H 10.553485 10.223733 6.348142 9.081212 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594896 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1801016717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-76728.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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1344 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3526 231. Error on total polarization charges = 0.01063 SCF Done: E(RAPF) = -1794.20977099 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 0.000000413 -0.000003148 -0.000002106 2 9 0.000000301 -0.000002304 -0.000000782 3 9 -0.000000146 0.000001458 -0.000000244 4 8 -0.000000182 0.000001472 0.000000594 5 7 0.000000029 -0.000001051 0.000002990 6 7 0.000000078 -0.000000247 -0.000001334 7 7 -0.000000114 0.000000378 0.000003671 8 7 0.000000046 -0.000001162 0.000005214 9 7 -0.000000278 0.000002387 0.000000013 10 6 0.000000004 0.000000053 0.000000079 11 6 0.000000091 -0.000000365 -0.000001676 12 6 0.000000119 -0.000001372 0.000001303 13 6 -0.000000038 0.000000454 -0.000000023 14 6 -0.000000029 0.000001097 -0.000002861 15 6 0.000000198 -0.000001080 -0.000001662 16 6 0.000000071 -0.000000772 -0.000000399 17 6 -0.000000254 0.000002007 0.000000305 18 6 0.000000168 -0.000001201 -0.000001476 19 6 0.000000076 -0.000000449 -0.000000535 20 6 -0.000000303 0.000002370 0.000000264 21 6 0.000000007 -0.000001786 0.000003832 22 6 0.000000417 -0.000002836 -0.000001847 23 6 -0.000000125 0.000001141 -0.000000181 24 6 0.000000102 -0.000000466 -0.000001143 25 6 -0.000000311 0.000000308 0.000005208 26 6 0.000000196 -0.000001377 -0.000001268 27 6 -0.000000102 0.000001208 -0.000000739 28 6 0.000000108 -0.000000647 -0.000000976 29 6 -0.000000199 0.000001938 -0.000000406 30 6 -0.000000093 0.000001021 -0.000000550 31 6 -0.000000238 0.000001768 -0.000000219 32 1 0.000000223 -0.000001344 -0.000002139 33 1 0.000000137 -0.000001493 0.000001432 34 1 0.000000254 -0.000002503 0.000000881 35 1 -0.000000159 0.000002081 -0.000002444 36 1 -0.000000093 0.000001590 -0.000002922 37 1 0.000000051 0.000000732 -0.000004106 38 1 -0.000000254 0.000001561 0.000001812 39 1 -0.000000355 0.000002964 0.000000641 40 1 0.000000197 -0.000001420 -0.000000857 41 1 -0.000000435 0.000003605 0.000000515 42 1 0.000000249 -0.000003024 0.000003419 43 1 0.000000518 -0.000003833 -0.000001995 44 1 -0.000000332 0.000001179 0.000006082 45 1 0.000000362 -0.000002668 -0.000001558 46 1 -0.000000198 0.000001907 -0.000000648 47 1 0.000000192 -0.000001366 -0.000001040 48 1 -0.000000369 0.000003233 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 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= 5.00D-12 DEPred=-3.05D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00052 0.00254 0.00339 0.00372 0.00503 Eigenvalues --- 0.00587 0.00982 0.01219 0.01449 0.01493 Eigenvalues --- 0.01801 0.01850 0.02005 0.02056 0.02068 Eigenvalues --- 0.02130 0.02153 0.02159 0.02172 0.02178 Eigenvalues --- 0.02191 0.02203 0.02207 0.02230 0.02237 Eigenvalues --- 0.02261 0.02269 0.02284 0.02389 0.02481 Eigenvalues --- 0.02505 0.02868 0.03012 0.03936 0.04797 Eigenvalues --- 0.04899 0.04982 0.05209 0.05560 0.05611 Eigenvalues --- 0.05669 0.05936 0.06011 0.06425 0.06882 Eigenvalues --- 0.07038 0.08110 0.09203 0.09281 0.12363 Eigenvalues --- 0.13312 0.14057 0.14928 0.15788 0.15927 Eigenvalues --- 0.15996 0.16006 0.16007 0.16011 0.16016 Eigenvalues --- 0.16063 0.16085 0.16215 0.16377 0.17341 Eigenvalues --- 0.17837 0.18544 0.19790 0.20661 0.21861 Eigenvalues --- 0.22516 0.22841 0.23130 0.23727 0.23945 Eigenvalues --- 0.24052 0.24289 0.24828 0.24974 0.25069 Eigenvalues --- 0.25146 0.25941 0.26065 0.26504 0.27198 Eigenvalues --- 0.27779 0.28556 0.29009 0.30061 0.30843 Eigenvalues --- 0.31764 0.32895 0.33419 0.34439 0.34447 Eigenvalues --- 0.34514 0.34545 0.34752 0.34848 0.35134 Eigenvalues --- 0.35379 0.35403 0.35480 0.35485 0.35527 Eigenvalues --- 0.35597 0.35739 0.35900 0.35948 0.36259 Eigenvalues --- 0.37710 0.41317 0.42061 0.42137 0.42493 Eigenvalues --- 0.42824 0.43309 0.44298 0.45447 0.45746 Eigenvalues --- 0.46383 0.46699 0.47457 0.47545 0.47801 Eigenvalues --- 0.47903 0.48805 0.50046 0.50562 0.52174 Eigenvalues --- 0.52733 0.54291 0.55425 0.56429 0.60640 Eigenvalues --- 0.61471 0.64777 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.01650795D-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: 0.49184 0.50816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 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 3.30679 -0.00000 -0.00000 0.00000 -0.00000 3.30679 R2 3.23507 0.00000 0.00000 0.00000 0.00000 3.23507 R3 2.55499 0.00000 0.00000 -0.00000 -0.00000 2.55499 R4 2.53433 -0.00000 -0.00000 0.00000 -0.00000 2.53433 R5 2.65706 0.00000 0.00000 -0.00000 0.00000 2.65706 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55389 0.00000 0.00000 -0.00000 -0.00000 2.55389 R8 2.73986 0.00000 0.00000 -0.00000 -0.00000 2.73986 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R11 2.60337 -0.00000 0.00000 -0.00000 -0.00000 2.60337 R12 2.50140 0.00000 0.00000 -0.00000 0.00000 2.50140 R13 2.50302 -0.00000 -0.00000 0.00000 0.00000 2.50302 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19855 0.00000 0.00000 -0.00000 -0.00000 2.19855 R16 2.95195 -0.00000 -0.00000 0.00000 -0.00000 2.95195 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89346 -0.00000 -0.00000 0.00000 0.00000 2.89346 R20 2.84579 0.00000 0.00000 0.00000 0.00000 2.84579 R21 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05944 0.00000 -0.00000 0.00000 0.00000 2.05944 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00000 0.00000 -0.00000 2.61793 R30 2.63014 0.00000 0.00000 -0.00000 0.00000 2.63014 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59611 0.00000 0.00000 -0.00000 -0.00000 2.59611 R33 2.77842 -0.00000 0.00000 -0.00000 0.00000 2.77842 R34 2.62127 -0.00000 0.00000 0.00000 0.00000 2.62127 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61969 -0.00000 -0.00000 -0.00000 -0.00000 2.61969 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65282 -0.00000 -0.00000 -0.00000 -0.00000 2.65282 R41 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R42 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 -0.00000 0.00000 -0.00000 2.04851 R47 2.65184 -0.00000 -0.00000 0.00000 -0.00000 2.65184 R48 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R49 2.64956 -0.00000 -0.00000 0.00000 -0.00000 2.64956 R50 2.05010 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1.12341 -0.00000 0.00000 -0.00000 -0.00000 1.12341 D44 -0.97663 0.00000 0.00000 -0.00000 -0.00000 -0.97663 D45 -0.96854 0.00000 0.00000 -0.00000 -0.00000 -0.96854 D46 -3.05318 0.00000 0.00000 -0.00000 -0.00000 -3.05318 D47 1.12997 0.00000 0.00000 -0.00000 0.00000 1.12997 D48 -3.09966 0.00000 0.00000 -0.00000 0.00000 -3.09966 D49 0.04685 0.00000 0.00000 -0.00000 0.00000 0.04685 D50 1.12328 -0.00000 0.00000 -0.00000 0.00000 1.12328 D51 -2.01340 -0.00000 0.00000 -0.00000 0.00000 -2.01340 D52 -0.98960 0.00000 0.00000 -0.00000 0.00000 -0.98960 D53 2.15690 0.00000 0.00000 -0.00000 0.00000 2.15690 D54 1.12788 -0.00000 0.00000 -0.00000 0.00000 1.12788 D55 -0.97543 -0.00000 0.00000 -0.00000 0.00000 -0.97543 D56 -3.06320 -0.00000 0.00000 -0.00000 0.00000 -3.06320 D57 -1.07262 0.00000 0.00000 -0.00000 0.00000 -1.07262 D58 3.10725 0.00000 0.00000 -0.00000 0.00000 3.10725 D59 1.01948 0.00000 0.00000 -0.00000 0.00000 1.01948 D60 -3.11784 -0.00000 0.00000 -0.00000 0.00000 -3.11784 D61 1.06204 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-0.00000 0.00000 0.00000 3.14086 D98 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D99 -0.00217 0.00000 0.00000 0.00000 0.00000 -0.00217 D100 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D101 -3.14123 0.00000 -0.00000 0.00000 -0.00000 -3.14123 D102 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00153 D103 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D104 -3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D105 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D106 0.00076 -0.00000 0.00000 -0.00000 0.00000 0.00076 D107 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D111 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 D112 -0.00080 0.00000 0.00000 -0.00000 0.00000 -0.00080 D113 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D114 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D115 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D116 -0.00080 0.00000 -0.00000 0.00000 -0.00000 -0.00080 D117 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D120 -0.00039 0.00000 0.00000 -0.00000 0.00000 -0.00039 D121 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D122 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D123 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D124 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.628415D-12 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) 1.7499 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7119 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4061 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3515 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2991 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3245 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -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) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0941 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.396 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -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) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -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) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3849 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.084 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4021 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4285 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5674 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1136 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2067 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4534 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3189 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1135 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7688 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6653 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3417 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1394 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6675 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9553 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3526 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3341 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3083 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.022 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2513 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0208 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7802 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2263 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5659 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3956 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5393 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6487 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4607 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1606 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0736 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6719 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2539 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3896 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6302 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9861 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8213 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6399 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3171 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.542 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7731 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6634 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.35 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9875 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6624 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3032 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8441 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.851 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5884 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0527 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3589 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3817 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9144 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7039 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3974 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5286 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0739 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4109 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8442 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7436 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1867 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6217 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1913 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5448 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4544 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0007 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7736 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5331 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6934 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6997 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6364 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6633 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8963 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4456 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6581 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9483 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8341 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2175 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8266 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2283 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.945 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7745 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2987 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9268 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.861 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0359 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1032 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9998 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9997 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4095 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8175 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2141 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9532 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.7247 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5922 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.0115 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4221 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0748 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.207 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3835 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7206 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9341 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.4755 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.5796 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2109 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8198 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.5072 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.8839 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.482 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7983 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.317 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7538 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3415 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.923 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3893 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9793 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8064 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0022 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.402 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2733 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6093 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.2051 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1196 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1017 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4941 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1694 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.312 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1287 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4521 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1929 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3665 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.957 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4935 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9341 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7424 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5973 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6841 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3594 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3592 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.7 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5814 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6228 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.8879 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5083 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4569 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0325 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.412 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6392 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8502 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7703 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.3787 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.4179 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.5172 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.6863 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.3715 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.832 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0735 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9869 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6567 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.283 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9808 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4559 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2811 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8207 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1798 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1203 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8793 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.049 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9657 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4666 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4502 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0032 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8111 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9263 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1121 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.9783 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.0377 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 0.9417 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -179.0423 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9909 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0954 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0087 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9577 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1293 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1243 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7887 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.979 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.0877 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.005 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9283 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9918 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0435 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0074 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9409 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0142 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9801 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9202 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0456 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0104 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9932 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9372 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0456 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0111 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9883 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9771 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0223 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0011 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9995 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.984 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751866 -1.712736 2.562058 2 9 0 -3.569344 -1.145699 1.730546 3 9 0 -7.009922 -1.112716 -1.440158 4 8 0 -0.873815 0.292674 -1.257339 5 7 0 -2.132544 2.040588 0.733009 6 7 0 1.550750 -1.017048 0.228926 7 7 0 -1.825356 2.744005 -0.379325 8 7 0 -3.487067 3.761029 0.754698 9 7 0 8.663311 0.924586 -1.671483 10 6 0 -1.561680 -0.208911 -0.138299 11 6 0 -0.886406 -1.561312 0.255641 12 6 0 -1.439512 0.801500 1.027103 13 6 0 -3.038333 -0.457159 -0.476491 14 6 0 -0.805051 -2.512151 -0.941741 15 6 0 0.478815 -1.382260 0.865503 16 6 0 -3.969024 -0.908900 0.460819 17 6 0 -3.519364 -0.240514 -1.770140 18 6 0 2.652605 -0.967583 1.054380 19 6 0 -5.304030 -1.136669 0.169146 20 6 0 -4.850821 -0.454931 -2.114214 21 6 0 -3.124110 2.658683 1.393056 22 6 0 2.404560 -1.314516 2.360304 23 6 0 -5.722124 -0.899994 -1.132111 24 6 0 3.949581 -0.565402 0.490624 25 6 0 -2.667960 3.763303 -0.322889 26 6 0 5.112985 -0.515849 1.274670 27 6 0 4.036565 -0.219706 -0.866581 28 6 0 6.325377 -0.133926 0.724828 29 6 0 5.243996 0.163816 -1.428379 30 6 0 6.398405 0.209077 -0.633938 31 6 0 7.646688 0.603421 -1.205775 32 1 0 -1.526330 -2.011770 1.020301 33 1 0 -0.381734 1.026954 1.184757 34 1 0 -1.860913 0.400218 1.948560 35 1 0 -0.152379 -2.098522 -1.711909 36 1 0 -1.796677 -2.676638 -1.370935 37 1 0 -0.403214 -3.478151 -0.625101 38 1 0 -1.073599 1.247756 -1.313423 39 1 0 -2.815782 0.099161 -2.521707 40 1 0 -5.988856 -1.485946 0.932604 41 1 0 -5.210556 -0.283242 -3.122436 42 1 0 -3.537354 2.281103 2.318008 43 1 0 3.087669 -1.359745 3.196368 44 1 0 -2.682465 4.530201 -1.085316 45 1 0 5.078464 -0.778295 2.326740 46 1 0 3.139393 -0.256237 -1.473917 47 1 0 7.217710 -0.099747 1.340619 48 1 0 5.299181 0.429016 -2.478882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436868 0.000000 3 F 8.753463 4.678892 0.000000 4 O 4.610022 4.273436 6.297647 0.000000 5 N 5.074710 3.634818 6.201193 2.932761 0.000000 6 N 2.562362 5.337300 8.722390 3.130953 4.813511 7 N 5.929279 4.756348 6.548236 2.772249 1.351460 8 N 7.155222 5.003502 6.401664 4.786113 2.189777 9 N 9.352503 12.864593 15.806782 9.567006 11.116543 10 C 3.860817 2.898425 5.674068 1.406057 2.478973 11 C 2.833095 3.089698 6.369805 2.393017 3.841149 12 C 3.671458 2.970287 6.386006 2.407820 1.449870 13 C 5.017456 2.372146 4.139073 2.420148 2.919261 14 C 3.916588 4.080396 6.380225 2.823362 5.029360 15 C 1.749877 4.146306 7.840275 3.023486 4.307277 16 C 5.229547 1.352045 3.591979 3.738471 3.485144 17 C 6.259295 3.616166 3.612980 2.747031 3.659569 18 C 2.537943 6.261116 9.980391 4.400901 5.661274 19 C 6.536953 2.333921 2.345315 4.868746 4.524514 20 C 7.405383 4.111147 2.355579 4.136391 4.660829 21 C 5.958109 3.845186 6.111472 4.205523 1.341979 22 C 1.711924 6.009378 10.154640 5.139858 5.872829 23 C 7.497998 3.590214 1.341107 4.994421 5.001077 24 C 3.979020 7.642538 11.141732 5.201617 6.621343 25 C 7.071431 5.396980 6.623933 4.017141 2.090296 26 C 4.702049 8.717074 12.437501 6.550309 7.702367 27 C 4.977344 8.090265 11.097357 4.952479 6.762065 28 C 6.077177 9.997032 13.545309 7.479260 8.732984 29 C 6.294781 9.453497 12.320235 6.121557 7.912472 30 C 6.766916 10.333548 13.497420 7.299369 8.831764 31 C 8.191442 11.725220 14.758600 8.526323 10.072622 32 H 2.767058 2.329900 6.077166 3.305130 4.107510 33 H 3.269237 3.896045 7.443201 2.597141 2.072888 34 H 3.415782 2.314331 6.347021 3.356147 2.059651 35 H 4.385577 4.943078 6.933365 2.538685 5.199125 36 H 4.784622 3.886555 5.443213 3.111494 5.176061 37 H 3.822157 4.584080 7.064574 3.852313 5.940668 38 H 5.207321 4.606856 6.389666 0.977365 2.436767 39 H 6.469602 4.494351 4.497689 2.325362 3.850860 40 H 6.938579 2.570314 2.609957 5.841488 5.229476 41 H 8.361065 5.195079 2.599193 4.755796 5.453329 42 H 5.865809 3.476939 6.140077 4.881741 2.131563 43 H 2.446002 6.819844 11.113944 6.185414 6.699330 44 H 8.004513 6.397771 7.120064 4.610579 3.131596 45 H 4.432607 8.676117 12.666113 7.030094 7.904727 46 H 4.910272 7.487782 10.185445 4.056358 6.159484 47 H 6.775012 10.844658 14.532183 8.507418 9.611321 48 H 7.118725 9.942321 12.448691 6.294174 8.254934 6 7 8 9 10 6 N 0.000000 7 N 5.090538 0.000000 8 N 6.963193 2.254247 0.000000 9 N 7.613805 10.723437 12.710762 0.000000 10 C 3.236534 2.974447 4.501665 10.401246 0.000000 11 C 2.497332 4.452029 5.944730 10.054382 1.562104 12 C 3.589689 2.429041 3.609086 10.457751 1.547261 13 C 4.676620 3.424647 4.417047 11.843383 1.535092 14 C 3.025820 5.383726 7.030214 10.099186 2.554001 15 C 1.299097 4.887214 6.495685 8.873772 2.558903 16 C 5.525701 4.317971 4.703923 12.941572 2.577641 17 C 5.505027 3.702888 4.731617 12.238658 2.548810 18 C 1.377645 5.990286 7.755331 6.865801 4.445026 19 C 6.856083 5.240384 5.256584 14.238093 3.867873 20 C 6.840058 4.732491 5.278713 13.591573 3.844895 21 C 6.059745 2.198949 1.324540 12.302105 3.606845 22 C 2.315221 6.470652 7.940428 7.774371 4.816268 23 C 7.400055 5.387969 5.502787 14.510712 4.332961 24 C 2.454967 6.712591 8.607641 5.395741 5.558473 25 C 6.399513 1.323683 1.353564 11.759028 4.127519 26 C 3.746238 7.842380 9.618886 4.833165 6.829483 27 C 2.831108 6.586586 8.664862 4.833638 5.645428 28 C 4.880870 8.714131 10.557255 3.511223 7.934499 29 C 4.216772 7.598264 9.692122 3.511351 6.936891 30 C 5.074217 8.609351 10.595623 2.591960 7.986446 31 C 6.468752 9.746011 11.737736 1.163423 9.305559 32 H 3.329289 4.966464 6.102479 10.940597 2.143339 33 H 2.970867 2.734713 4.159713 9.485854 2.161044 34 H 4.074951 3.303581 3.919787 11.141767 2.194438 35 H 2.799478 5.293836 7.179041 9.319722 2.834256 36 H 4.064364 5.510670 6.987081 11.066639 2.768446 37 H 3.256435 6.387341 7.988726 10.133158 3.502421 38 H 3.794125 1.917404 4.051975 9.748849 1.934172 39 H 5.280010 3.544847 4.959308 11.540095 2.710778 40 H 7.586875 6.078518 5.815613 15.075740 4.730490 41 H 7.581910 5.305513 5.861631 14.001726 4.714329 42 H 6.413334 3.228129 2.153288 12.907843 4.017076 43 H 3.359356 7.332404 8.683964 7.746091 5.836169 44 H 7.100656 2.103225 2.150503 11.919341 4.961067 45 H 4.111276 8.209269 9.820646 5.633535 7.105780 46 H 2.449959 5.903246 8.063196 5.652172 4.887351 47 H 5.847371 9.634427 11.394786 3.494535 8.903752 48 H 4.845004 7.779867 9.937631 3.494976 7.277135 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527046 2.530069 0.000000 14 C 1.531155 3.906299 3.070342 0.000000 15 C 1.505929 2.911168 3.876479 2.488191 0.000000 16 C 3.157574 3.105572 1.395996 3.814226 4.491226 17 C 3.575018 3.638151 1.397087 3.635117 4.922969 18 C 3.676289 4.458231 5.915309 4.280837 2.221035 19 C 4.438828 4.407617 2.451930 4.833925 5.829796 20 C 4.749408 4.804532 2.442796 4.687762 6.176057 21 C 4.910131 2.533954 3.634699 6.129179 5.439540 22 C 3.914202 4.586048 6.197383 4.758091 2.438752 23 C 5.074186 5.089013 2.797976 5.178118 6.532586 24 C 4.943059 5.585567 7.055351 5.333669 3.585249 25 C 5.644480 3.479058 4.239466 6.575312 6.147462 26 C 6.174473 6.688192 8.337506 6.627280 4.732190 27 C 5.224456 5.883563 7.089622 5.357443 4.124226 28 C 7.366640 7.826870 9.445989 7.699117 5.980001 29 C 6.587399 7.148798 8.359945 6.632389 5.509918 30 C 7.549444 8.033863 9.461537 7.706464 6.310485 31 C 8.923873 9.358633 10.762266 9.011570 7.720850 32 H 1.094130 2.814618 2.635025 2.149473 2.107332 33 H 2.795903 1.092967 3.466966 4.150476 2.578135 34 H 2.768256 1.089811 2.828832 4.236813 3.134416 35 H 2.167635 4.191542 3.542465 1.090975 2.748544 36 H 2.172163 4.239764 2.695891 1.092971 3.443099 37 H 2.164129 4.703096 4.011525 1.093110 2.718941 38 H 3.223021 2.410623 2.732650 3.787766 3.751625 39 H 3.767402 3.870588 2.131180 3.654899 4.951986 40 H 5.147713 5.092923 3.427759 5.606969 6.468850 41 H 5.634105 5.711052 3.427801 5.397402 7.034234 42 H 5.103433 2.873430 3.944150 6.408332 5.626687 43 H 4.947907 5.465534 7.199477 5.797004 3.498508 44 H 6.490803 4.462114 5.036970 7.289720 6.982591 45 H 6.362566 6.831458 8.593232 6.950177 4.863821 46 H 4.571832 5.323559 6.260953 4.575040 3.717458 47 H 8.306026 8.709652 10.421903 8.682946 6.876285 48 H 7.049859 7.605305 8.620268 6.948014 6.140160 16 17 18 19 20 16 C 0.000000 17 C 2.371942 0.000000 18 C 6.648438 6.826400 0.000000 19 C 1.385349 2.783695 8.007513 0.000000 20 C 2.759429 1.391812 8.161140 2.425675 0.000000 21 C 3.782935 4.308988 6.828978 4.544745 4.997706 22 C 6.662968 7.301158 1.373800 8.015932 8.567424 23 C 2.368726 2.386241 8.655714 1.387114 1.386282 24 C 7.926108 7.810361 1.470278 9.276799 9.178478 25 C 4.912886 4.341656 7.251660 5.585758 5.076143 26 C 9.126869 9.157736 2.511187 10.493893 10.524528 27 C 8.144104 7.609790 2.482893 9.442471 8.977614 28 C 10.326906 10.156532 3.780588 11.685776 11.535623 29 C 9.465703 8.779337 3.762906 10.747287 10.136989 30 C 10.484844 9.992758 4.273870 11.806902 11.365615 31 C 11.831713 11.212111 5.702387 13.139232 12.575099 32 H 2.737901 3.859546 4.307549 3.970048 4.827130 33 H 4.140081 4.492505 3.633510 5.471903 5.749081 34 H 2.893320 4.121860 4.800238 4.169340 5.116343 35 H 4.550025 3.846059 4.098696 5.568036 4.993856 36 H 3.346537 3.010269 5.347815 4.128544 3.849188 37 H 4.527171 4.637219 4.296701 5.489204 5.580191 38 H 4.022759 2.899190 4.939515 5.077405 4.219931 39 H 3.352852 1.084094 6.620392 3.867731 2.148128 40 H 2.152971 3.867081 8.657850 1.083444 3.411923 41 H 3.843509 2.165794 8.929917 3.401703 1.084157 42 H 3.716397 4.803314 7.103964 4.406803 5.371747 43 H 7.581782 8.340969 2.220628 8.923813 9.593779 44 H 5.799102 4.891738 7.954049 6.368649 5.532805 45 H 9.238818 9.539196 2.745819 10.610363 10.881973 46 H 7.395861 6.665360 2.671191 8.646745 8.018290 47 H 11.250414 11.179508 4.655670 12.619094 12.558323 48 H 9.814860 8.872278 4.630204 11.040448 10.194944 21 22 23 24 25 21 C 0.000000 22 C 6.876632 0.000000 23 C 5.078417 8.855043 0.000000 24 C 7.825996 2.538496 9.812599 0.000000 25 C 2.091106 7.662521 5.632858 7.949298 0.000000 26 C 8.828443 3.025233 11.105843 1.403814 9.022552 27 C 8.041539 3.778205 9.785975 1.403238 7.817328 28 C 9.876133 4.409238 12.213818 2.425990 9.857292 29 C 9.176604 4.960038 11.021581 2.426899 8.762275 30 C 10.039301 5.218966 12.181356 2.803782 9.743113 31 C 11.268900 6.623844 13.453283 4.232318 10.823877 32 H 4.950251 4.211136 4.844957 5.688421 6.038125 33 H 3.197898 3.824634 6.131946 4.666659 3.871360 34 H 2.646680 4.615637 5.107841 6.067935 4.137771 35 H 6.411161 4.871911 5.726665 4.901805 6.528286 36 H 6.153648 5.781687 4.315396 6.398609 6.582582 37 H 7.009777 4.634388 5.932518 5.354977 7.593357 38 H 3.677002 5.670899 5.123914 5.636884 3.138650 39 H 4.687386 7.285910 3.372849 7.435450 4.275814 40 H 5.059322 8.515700 2.162760 9.990760 6.337131 41 H 5.779087 9.440019 2.145572 9.850986 5.538663 42 H 1.081144 6.945258 5.176477 8.215602 3.150730 43 H 7.614847 1.080596 9.826472 2.948716 8.471013 44 H 3.136871 8.480026 6.223241 8.510746 1.081498 45 H 8.942416 2.727346 11.341567 2.165877 9.362357 46 H 7.479823 4.044896 8.891441 2.147419 7.155901 47 H 10.703501 5.067725 13.198261 3.408812 10.743226 48 H 9.534943 5.902241 11.182541 3.410022 8.901748 26 27 28 29 30 26 C 0.000000 27 C 2.414817 0.000000 28 C 1.384950 2.789014 0.000000 29 C 2.790266 1.385855 2.427825 0.000000 30 C 2.412594 2.411693 1.403292 1.402086 0.000000 31 C 3.718202 3.718276 2.452911 2.452700 1.428537 32 H 6.810505 6.141467 8.078545 7.521072 8.394646 33 H 5.707913 5.028272 6.822354 6.262773 7.067309 34 H 7.066014 6.564265 8.294466 7.870155 8.655759 35 H 6.256882 4.668167 7.194348 5.858279 7.028499 36 H 7.707896 6.349614 8.765007 7.592269 8.719511 37 H 6.543150 5.512478 7.634139 6.767581 7.736778 38 H 6.934144 5.335436 7.797971 6.410939 7.574390 39 H 8.812268 7.056612 9.703355 8.133853 9.406221 40 H 11.149393 10.263990 12.389974 11.596246 12.600451 41 H 11.223375 9.518517 12.161475 10.600347 11.882886 42 H 9.150948 8.588358 10.278329 9.779081 10.570079 43 H 2.916674 4.325234 4.253692 5.325342 5.300323 44 H 9.581295 8.231332 10.303976 9.056036 10.066680 45 H 1.084859 3.405125 2.129818 3.875035 3.388622 46 H 3.393700 1.084024 3.872975 2.146595 3.397534 47 H 2.146476 3.873734 1.084724 3.410625 2.159979 48 H 3.875125 2.148151 3.410826 1.084865 2.158815 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.387466 3.251306 0.000000 34 H 10.019261 2.606012 1.778809 0.000000 35 H 8.269348 3.059450 4.267537 4.749929 0.000000 36 H 9.998160 2.496627 4.717014 4.526612 1.776005 37 H 9.044188 2.473664 4.855103 4.877538 1.774104 38 H 8.744722 4.034321 2.601602 3.461029 3.493567 39 H 10.556952 4.320248 4.530260 4.581015 3.546731 40 H 13.959448 4.494254 6.149639 4.650774 6.436859 41 H 13.029524 5.807203 6.601973 6.115736 5.556076 42 H 11.845440 4.914979 3.579816 2.546502 6.846853 43 H 6.634572 5.142897 4.666870 5.398422 5.927469 44 H 11.051041 6.969050 4.766480 5.190001 7.122774 45 H 4.580784 6.844818 5.863174 7.048891 6.739095 46 H 4.596371 5.574225 4.594939 6.094862 3.779738 47 H 2.676302 8.956376 7.684094 9.112681 8.223822 48 H 2.676193 8.049181 6.786205 8.418433 6.057739 36 37 38 39 40 36 H 0.000000 37 H 1.772126 0.000000 38 H 3.990867 4.822593 0.000000 39 H 3.172998 4.713254 2.411311 0.000000 40 H 4.929341 6.131454 6.056197 4.951083 0.000000 41 H 4.522243 6.289251 4.767693 2.498410 4.300651 42 H 6.420082 7.187053 4.508346 5.357646 4.703176 43 H 6.815519 5.592632 6.667341 8.347186 9.355419 44 H 7.266686 8.339094 3.662639 4.659946 7.155295 45 H 8.033932 6.786116 7.429909 9.305723 11.177206 46 H 5.498521 4.863258 4.476276 6.057085 9.519898 47 H 9.759717 8.564821 8.809399 10.753051 13.285384 48 H 7.824566 7.156798 6.530004 8.121777 11.946760 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485547 7.610402 0.000000 44 H 5.806060 4.167960 9.290788 0.000000 45 H 11.653434 9.142883 2.248911 10.002713 0.000000 46 H 8.511169 8.086763 4.799164 7.546855 4.298550 47 H 13.206602 11.058713 4.699856 11.195314 2.451375 48 H 10.553485 10.223733 6.348142 9.081212 4.959870 46 47 48 46 H 0.000000 47 H 4.957699 0.000000 48 H 2.478752 4.306847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741620 0.0622693 0.0594896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01044 -24.77477 -24.76521 -19.19435 -14.47618 Alpha occ. eigenvalues -- -14.41231 -14.38101 -14.37905 -14.37444 -10.31470 Alpha occ. eigenvalues -- -10.31093 -10.30082 -10.29071 -10.28827 -10.27083 Alpha occ. eigenvalues -- -10.26843 -10.26513 -10.26412 -10.26398 -10.25496 Alpha occ. eigenvalues -- -10.25016 -10.24327 -10.24223 -10.24147 -10.23721 Alpha occ. eigenvalues -- -10.23442 -10.23329 -10.23173 -10.23028 -10.22645 Alpha occ. eigenvalues -- -10.20316 -8.02689 -5.97329 -5.96964 -5.96705 Alpha occ. eigenvalues -- -1.26010 -1.25380 -1.12083 -1.05860 -0.99914 Alpha occ. eigenvalues -- -0.93840 -0.93408 -0.89921 -0.89794 -0.87582 Alpha occ. eigenvalues -- -0.84494 -0.82777 -0.81763 -0.79004 -0.78393 Alpha occ. eigenvalues -- -0.78199 -0.76338 -0.74633 -0.68964 -0.67434 Alpha occ. eigenvalues -- -0.65631 -0.65488 -0.65259 -0.64145 -0.62268 Alpha occ. eigenvalues -- -0.61549 -0.60346 -0.58094 -0.57461 -0.56130 Alpha occ. eigenvalues -- -0.55601 -0.55085 -0.53363 -0.53067 -0.51172 Alpha occ. eigenvalues -- -0.50815 -0.49818 -0.49113 -0.48802 -0.48011 Alpha occ. eigenvalues -- -0.47795 -0.46998 -0.46177 -0.45855 -0.45321 Alpha occ. eigenvalues -- -0.44962 -0.44632 -0.44401 -0.44177 -0.43687 Alpha occ. eigenvalues -- -0.42595 -0.41532 -0.41417 -0.40247 -0.39982 Alpha occ. eigenvalues -- -0.38843 -0.38625 -0.38221 -0.37811 -0.37446 Alpha occ. eigenvalues -- -0.37185 -0.37052 -0.36885 -0.36463 -0.35668 Alpha occ. eigenvalues -- -0.34719 -0.33630 -0.31559 -0.30908 -0.30461 Alpha occ. eigenvalues -- -0.30077 -0.29405 -0.28709 -0.28273 -0.28137 Alpha occ. eigenvalues -- -0.27313 -0.25864 -0.23826 Alpha virt. eigenvalues -- -0.06648 -0.03157 -0.01655 -0.01468 -0.00619 Alpha virt. eigenvalues -- -0.00244 0.01487 0.03076 0.03583 0.04284 Alpha virt. eigenvalues -- 0.08331 0.08917 0.10205 0.10749 0.10931 Alpha virt. eigenvalues -- 0.12602 0.13069 0.13136 0.13986 0.14681 Alpha virt. eigenvalues -- 0.14987 0.15258 0.15763 0.15897 0.16882 Alpha virt. eigenvalues -- 0.17313 0.17694 0.17819 0.18250 0.18599 Alpha virt. eigenvalues -- 0.19061 0.20055 0.20245 0.20968 0.21530 Alpha virt. eigenvalues -- 0.21911 0.22279 0.22898 0.23715 0.24411 Alpha virt. eigenvalues -- 0.25091 0.25510 0.26174 0.26878 0.27529 Alpha virt. eigenvalues -- 0.29019 0.30201 0.30230 0.31020 0.32317 Alpha virt. eigenvalues -- 0.33176 0.33562 0.34495 0.35458 0.36832 Alpha virt. eigenvalues -- 0.37733 0.38404 0.39061 0.40227 0.40573 Alpha virt. eigenvalues -- 0.43476 0.43811 0.44991 0.45368 0.48363 Alpha virt. eigenvalues -- 0.48873 0.50097 0.50443 0.51064 0.51922 Alpha virt. eigenvalues -- 0.52113 0.52762 0.52830 0.53401 0.54200 Alpha virt. eigenvalues -- 0.54412 0.54567 0.54908 0.55111 0.56321 Alpha virt. eigenvalues -- 0.57140 0.57447 0.57704 0.58474 0.58566 Alpha virt. eigenvalues -- 0.59021 0.59238 0.59429 0.59883 0.60323 Alpha virt. eigenvalues -- 0.60866 0.61200 0.62047 0.62230 0.62954 Alpha virt. eigenvalues -- 0.63725 0.64860 0.65061 0.65664 0.65795 Alpha virt. eigenvalues -- 0.65897 0.66082 0.66508 0.66647 0.67821 Alpha virt. eigenvalues -- 0.68742 0.70020 0.71214 0.71460 0.72685 Alpha virt. eigenvalues -- 0.72846 0.73958 0.74597 0.74886 0.76013 Alpha virt. eigenvalues -- 0.77055 0.77665 0.78408 0.78591 0.79142 Alpha virt. eigenvalues -- 0.79392 0.80061 0.80180 0.80829 0.80917 Alpha virt. eigenvalues -- 0.81984 0.82258 0.82858 0.83200 0.83939 Alpha virt. eigenvalues -- 0.84175 0.84415 0.84731 0.85829 0.86476 Alpha virt. eigenvalues -- 0.87132 0.87303 0.87958 0.88156 0.88805 Alpha virt. eigenvalues -- 0.89207 0.89891 0.90443 0.90802 0.91754 Alpha virt. eigenvalues -- 0.92673 0.93433 0.94356 0.95178 0.95537 Alpha virt. eigenvalues -- 0.95800 0.96183 0.97615 0.98130 0.99015 Alpha virt. eigenvalues -- 0.99486 1.00014 1.00643 1.01872 1.02831 Alpha virt. eigenvalues -- 1.03973 1.05042 1.05564 1.07366 1.09487 Alpha virt. eigenvalues -- 1.10590 1.11880 1.12856 1.13580 1.14187 Alpha virt. eigenvalues -- 1.15076 1.15850 1.16775 1.17310 1.17911 Alpha virt. eigenvalues -- 1.18715 1.19268 1.21123 1.22153 1.22207 Alpha virt. eigenvalues -- 1.22839 1.23297 1.25420 1.26254 1.27899 Alpha virt. eigenvalues -- 1.28272 1.28707 1.30346 1.30939 1.31370 Alpha virt. eigenvalues -- 1.32837 1.33430 1.34124 1.35067 1.35901 Alpha virt. eigenvalues -- 1.36250 1.37089 1.37284 1.37555 1.37793 Alpha virt. eigenvalues -- 1.38114 1.39089 1.39385 1.40171 1.41413 Alpha virt. eigenvalues -- 1.42794 1.43124 1.43587 1.44459 1.45518 Alpha virt. eigenvalues -- 1.46822 1.47439 1.48583 1.49328 1.49842 Alpha virt. eigenvalues -- 1.51469 1.51858 1.51996 1.53289 1.54336 Alpha virt. eigenvalues -- 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3 F -0.298194 4 O -0.584234 5 N -0.285015 6 N -0.469494 7 N -0.329389 8 N -0.518127 9 N -0.541931 10 C 0.214910 11 C -0.149311 12 C -0.113480 13 C -0.008486 14 C -0.382005 15 C 0.035251 16 C 0.339165 17 C -0.154104 18 C 0.256021 19 C -0.241292 20 C -0.191726 21 C 0.277619 22 C -0.392113 23 C 0.360543 24 C 0.054573 25 C 0.209562 26 C -0.158647 27 C -0.148819 28 C -0.118088 29 C -0.111549 30 C 0.037172 31 C 0.281302 32 H 0.164798 33 H 0.198079 34 H 0.185811 35 H 0.160058 36 H 0.145178 37 H 0.146516 38 H 0.351286 39 H 0.161595 40 H 0.180280 41 H 0.166613 42 H 0.201471 43 H 0.205081 44 H 0.177038 45 H 0.160806 46 H 0.166149 47 H 0.173786 48 H 0.172520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.311401 2 F -0.298579 3 F -0.298194 4 O -0.232948 5 N -0.285015 6 N -0.469494 7 N -0.329389 8 N -0.518127 9 N -0.541931 10 C 0.214910 11 C 0.015486 12 C 0.270410 13 C -0.008486 14 C 0.069746 15 C 0.035251 16 C 0.339165 17 C 0.007491 18 C 0.256021 19 C -0.061013 20 C -0.025113 21 C 0.479090 22 C -0.187031 23 C 0.360543 24 C 0.054573 25 C 0.386601 26 C 0.002159 27 C 0.017330 28 C 0.055698 29 C 0.060971 30 C 0.037172 31 C 0.281302 Electronic spatial extent (au): = 17459.2194 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4878 Y= -3.3490 Z= 5.6389 Tot= 8.5515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.9607 YY= -190.2901 ZZ= -164.6135 XY= -4.3778 XZ= 26.1996 YZ= -5.9872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6726 YY= 11.9980 ZZ= 37.6746 XY= -4.3778 XZ= 26.1996 YZ= -5.9872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -637.9168 YYY= 8.9551 ZZZ= -34.0355 XYY= 11.5842 XXY= -136.4334 XXZ= 232.5096 XZZ= -26.4973 YZZ= 14.8372 YYZ= -36.9486 XYZ= 27.2560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25785.2815 YYYY= -2994.5563 ZZZZ= -1930.5963 XXXY= -640.1060 XXXZ= 1718.2807 YYYX= 379.5893 YYYZ= 11.1444 ZZZX= 49.4259 ZZZY= 125.7928 XXYY= -3898.6991 XXZZ= -3373.8553 YYZZ= -815.2161 XXYZ= 86.3459 YYXZ= 61.9261 ZZXY= -45.7959 N-N= 3.090180101672D+03 E-N=-1.038033442981D+04 KE= 1.781229799405D+03 A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 9 18:40:35 2023. Job cpu time: 1 days 15 hours 23 minutes 29.0 seconds. Elapsed time: 0 days 9 hours 51 minutes 37.5 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1